Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/484850/Gau-8683.inp" -scrdir="/scratch/webmo-13362/484850/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8684. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-May-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C8H8O ----- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 C 3 B11 4 A10 5 D9 0 O 12 B12 3 A11 4 D10 0 H 12 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51472 B2 1.41457 B3 1.4043 B4 1.38938 B5 1.39718 B6 1.39966 B7 1.08741 B8 1.08702 B9 1.08642 B10 1.0858 B11 1.48213 B12 1.21868 B13 1.10869 B14 1.09641 B15 1.09641 B16 1.094 A1 122.72445 A2 120.34696 A3 120.84094 A4 119.18616 A5 117.84891 A6 119.00551 A7 120.14056 A8 120.42007 A9 121.4393 A10 117.74931 A11 124.25312 A12 115.98062 A13 112.11535 A14 112.11535 A15 110.32483 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 -60.29427 D13 60.29427 D14 180. The following ModRedundant input section has been read: D 4 3 12 13 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 estimate D2E/DX2 ! ! R2 R(1,15) 1.0964 estimate D2E/DX2 ! ! R3 R(1,16) 1.0964 estimate D2E/DX2 ! ! R4 R(1,17) 1.094 estimate D2E/DX2 ! ! R5 R(2,3) 1.4146 estimate D2E/DX2 ! ! R6 R(2,7) 1.3997 estimate D2E/DX2 ! ! R7 R(3,4) 1.4043 estimate D2E/DX2 ! ! R8 R(3,12) 1.4821 estimate D2E/DX2 ! ! R9 R(4,5) 1.3894 estimate D2E/DX2 ! ! R10 R(4,11) 1.0858 estimate D2E/DX2 ! ! R11 R(5,6) 1.3972 estimate D2E/DX2 ! ! R12 R(5,10) 1.0864 estimate D2E/DX2 ! ! R13 R(6,7) 1.3956 estimate D2E/DX2 ! ! R14 R(6,9) 1.087 estimate D2E/DX2 ! ! R15 R(7,8) 1.0874 estimate D2E/DX2 ! ! R16 R(12,13) 1.2187 estimate D2E/DX2 ! ! R17 R(12,14) 1.1087 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.1154 estimate D2E/DX2 ! ! A2 A(2,1,16) 112.1154 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3248 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.1584 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.4419 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.4419 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.7244 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.4266 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.8489 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.347 estimate D2E/DX2 ! ! A11 A(2,3,12) 121.9037 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.7493 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.8409 estimate D2E/DX2 ! ! A14 A(3,4,11) 117.7198 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.4393 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1862 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.3938 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.4201 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.261 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1406 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.5984 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.516 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.0055 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4785 estimate D2E/DX2 ! ! A25 A(3,12,13) 124.2531 estimate D2E/DX2 ! ! A26 A(3,12,14) 115.9806 estimate D2E/DX2 ! ! A27 A(13,12,14) 119.7663 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -60.2943 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 119.7057 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 60.2943 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -119.7057 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,12,14) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,12,13) 0.0 Scan ! ! D22 D(4,3,12,14) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D29 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D30 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 61 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.514719 3 6 0 1.190049 0.000000 2.279434 4 6 0 1.131794 0.000000 3.682527 5 6 0 -0.089638 0.000000 4.344702 6 6 0 -1.269962 0.000000 3.597079 7 6 0 -1.219080 0.000000 2.202382 8 1 0 -2.145578 0.000000 1.633114 9 1 0 -2.234077 0.000000 4.099159 10 1 0 -0.126233 0.000000 5.430501 11 1 0 2.071198 0.000000 4.227019 12 6 0 2.529221 0.000000 1.644356 13 8 0 3.580620 0.000000 2.260593 14 1 0 2.541001 0.000000 0.535727 15 1 0 0.503350 0.882261 -0.412770 16 1 0 0.503350 -0.882261 -0.412770 17 1 0 -1.025885 0.000000 -0.379992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514719 0.000000 3 C 2.571388 1.414569 0.000000 4 C 3.852527 2.445475 1.404301 0.000000 5 C 4.345627 2.831402 2.429595 1.389379 0.000000 6 C 3.814680 2.439063 2.790671 2.403276 1.397177 7 C 2.517269 1.399656 2.410361 2.778028 2.421812 8 H 2.696398 2.148842 3.397666 3.865393 3.402881 9 H 4.668427 3.416201 3.877633 3.391559 2.158451 10 H 5.431968 3.917816 3.414941 2.153613 1.086415 11 H 4.707181 3.412687 2.137641 1.085795 2.164039 12 C 3.016764 2.532541 1.482128 2.471222 3.761688 13 O 4.234516 3.657481 2.390645 2.831721 4.220700 14 H 2.596861 2.723070 2.205808 3.447929 4.629099 15 H 1.096414 2.178752 2.915117 4.236128 4.874788 16 H 1.096414 2.178752 2.915117 4.236128 4.874788 17 H 1.093999 2.154616 3.461634 4.599960 4.816564 6 7 8 9 10 6 C 0.000000 7 C 1.395624 0.000000 8 H 2.150317 1.087412 0.000000 9 H 1.087016 2.151274 2.467633 0.000000 10 H 2.160914 3.408088 4.300919 2.493086 0.000000 11 H 3.400026 3.863300 4.950711 4.307173 2.505408 12 C 4.271641 3.789611 4.674812 5.358644 4.624536 13 O 5.031336 4.800053 5.760475 6.098445 4.877405 14 H 4.888283 4.112900 4.813344 5.958139 5.574312 15 H 4.472349 3.253332 3.461335 5.350644 5.942943 16 H 4.472349 3.253332 3.461335 5.350644 5.942943 17 H 3.984553 2.589591 2.303542 4.639237 5.879728 11 12 13 14 15 11 H 0.000000 12 C 2.622963 0.000000 13 O 2.478949 1.218684 0.000000 14 H 3.721069 1.108692 2.013945 0.000000 15 H 4.976362 3.018990 4.170713 2.414550 0.000000 16 H 4.976362 3.018990 4.170713 2.414550 1.764522 17 H 5.551259 4.091058 5.309668 3.682555 1.765791 16 17 16 H 0.000000 17 H 1.765791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Rotational constants (GHZ): 2.4759816 1.5566735 0.9614768 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8457603367 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888503841 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.14142 -10.27102 -10.21691 -10.20564 -10.20092 Alpha occ. eigenvalues -- -10.19972 -10.19931 -10.19865 -10.19703 -1.03573 Alpha occ. eigenvalues -- -0.86813 -0.78520 -0.76324 -0.70020 -0.64997 Alpha occ. eigenvalues -- -0.59985 -0.56905 -0.51602 -0.48330 -0.45852 Alpha occ. eigenvalues -- -0.43824 -0.43494 -0.42247 -0.42008 -0.39869 Alpha occ. eigenvalues -- -0.39307 -0.35960 -0.35594 -0.34969 -0.25946 Alpha occ. eigenvalues -- -0.25483 -0.25076 Alpha virt. eigenvalues -- -0.06281 -0.00811 0.04271 0.09216 0.09648 Alpha virt. eigenvalues -- 0.13301 0.14653 0.15789 0.16433 0.17528 Alpha virt. eigenvalues -- 0.18622 0.19379 0.21746 0.27046 0.27608 Alpha virt. eigenvalues -- 0.30709 0.32691 0.35227 0.37575 0.48135 Alpha virt. eigenvalues -- 0.50035 0.50617 0.52188 0.54095 0.54539 Alpha virt. eigenvalues -- 0.55095 0.55593 0.58896 0.60323 0.60715 Alpha virt. eigenvalues -- 0.62148 0.62593 0.64978 0.67329 0.68673 Alpha virt. eigenvalues -- 0.71387 0.71567 0.73737 0.79663 0.81944 Alpha virt. eigenvalues -- 0.82158 0.83354 0.84246 0.85224 0.87841 Alpha virt. eigenvalues -- 0.88476 0.90590 0.94151 0.94635 0.97548 Alpha virt. eigenvalues -- 0.98782 1.00413 1.04234 1.05707 1.09332 Alpha virt. eigenvalues -- 1.11510 1.16816 1.19104 1.24274 1.24325 Alpha virt. eigenvalues -- 1.31384 1.33435 1.38531 1.39099 1.43959 Alpha virt. eigenvalues -- 1.45020 1.46982 1.49087 1.49220 1.53780 Alpha virt. eigenvalues -- 1.66774 1.73191 1.75026 1.75157 1.78534 Alpha virt. eigenvalues -- 1.84372 1.86081 1.86653 1.90688 1.91432 Alpha virt. eigenvalues -- 1.94442 1.99058 2.01666 2.04401 2.08191 Alpha virt. eigenvalues -- 2.12259 2.13897 2.18001 2.20652 2.24120 Alpha virt. eigenvalues -- 2.24248 2.27812 2.31054 2.32938 2.36640 Alpha virt. eigenvalues -- 2.43276 2.43737 2.52916 2.59570 2.61081 Alpha virt. eigenvalues -- 2.65441 2.66303 2.73314 2.75742 2.76437 Alpha virt. eigenvalues -- 2.87691 2.96200 2.98436 3.14757 3.40530 Alpha virt. eigenvalues -- 3.91512 4.06212 4.09163 4.11669 4.22780 Alpha virt. eigenvalues -- 4.24691 4.36156 4.40771 4.71834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239838 0.346058 -0.066238 0.008583 -0.000091 0.008019 2 C 0.346058 4.748314 0.500285 -0.048731 -0.035761 -0.025192 3 C -0.066238 0.500285 5.096013 0.465006 -0.023983 -0.044521 4 C 0.008583 -0.048731 0.465006 5.036395 0.493751 -0.023169 5 C -0.000091 -0.035761 -0.023983 0.493751 4.900952 0.532819 6 C 0.008019 -0.025192 -0.044521 -0.023169 0.532819 4.875982 7 C -0.066052 0.531553 -0.002333 -0.054926 -0.027523 0.516501 8 H -0.011018 -0.038589 0.005293 0.000499 0.004643 -0.045845 9 H -0.000190 0.003719 0.000966 0.004144 -0.041766 0.356878 10 H 0.000010 0.001002 0.003248 -0.040120 0.361221 -0.042109 11 H -0.000130 0.004892 -0.041521 0.352547 -0.040593 0.004093 12 C -0.014863 -0.042575 0.269909 -0.047246 0.007644 -0.000282 13 O 0.000028 0.002897 -0.080993 0.003161 0.001005 -0.000013 14 H 0.006891 -0.008231 -0.112168 0.009500 -0.000011 -0.000034 15 H 0.362067 -0.023423 -0.002432 -0.000067 0.000027 -0.000207 16 H 0.362067 -0.023423 -0.002432 -0.000067 0.000027 -0.000207 17 H 0.364852 -0.030202 0.002870 -0.000128 0.000015 0.000174 7 8 9 10 11 12 1 C -0.066052 -0.011018 -0.000190 0.000010 -0.000130 -0.014863 2 C 0.531553 -0.038589 0.003719 0.001002 0.004892 -0.042575 3 C -0.002333 0.005293 0.000966 0.003248 -0.041521 0.269909 4 C -0.054926 0.000499 0.004144 -0.040120 0.352547 -0.047246 5 C -0.027523 0.004643 -0.041766 0.361221 -0.040593 0.007644 6 C 0.516501 -0.045845 0.356878 -0.042109 0.004093 -0.000282 7 C 4.969597 0.353760 -0.038144 0.004226 0.000494 0.006122 8 H 0.353760 0.598448 -0.005374 -0.000177 0.000018 -0.000103 9 H -0.038144 -0.005374 0.586208 -0.005075 -0.000169 0.000011 10 H 0.004226 -0.000177 -0.005075 0.583204 -0.004168 -0.000151 11 H 0.000494 0.000018 -0.000169 -0.004168 0.551898 -0.009887 12 C 0.006122 -0.000103 0.000011 -0.000151 -0.009887 4.737922 13 O -0.000077 0.000000 0.000000 0.000004 0.016543 0.551087 14 H -0.000272 0.000009 -0.000000 0.000003 0.000774 0.348775 15 H 0.000578 0.000185 0.000003 -0.000000 -0.000002 0.000283 16 H 0.000578 0.000185 0.000003 -0.000000 -0.000002 0.000283 17 H -0.003483 0.008113 -0.000014 -0.000000 0.000003 0.000370 13 14 15 16 17 1 C 0.000028 0.006891 0.362067 0.362067 0.364852 2 C 0.002897 -0.008231 -0.023423 -0.023423 -0.030202 3 C -0.080993 -0.112168 -0.002432 -0.002432 0.002870 4 C 0.003161 0.009500 -0.000067 -0.000067 -0.000128 5 C 0.001005 -0.000011 0.000027 0.000027 0.000015 6 C -0.000013 -0.000034 -0.000207 -0.000207 0.000174 7 C -0.000077 -0.000272 0.000578 0.000578 -0.003483 8 H 0.000000 0.000009 0.000185 0.000185 0.008113 9 H 0.000000 -0.000000 0.000003 0.000003 -0.000014 10 H 0.000004 0.000003 -0.000000 -0.000000 -0.000000 11 H 0.016543 0.000774 -0.000002 -0.000002 0.000003 12 C 0.551087 0.348775 0.000283 0.000283 0.000370 13 O 7.975919 -0.060027 0.000016 0.000016 -0.000001 14 H -0.060027 0.709179 0.001100 0.001100 0.000168 15 H 0.000016 0.001100 0.550703 -0.033485 -0.026927 16 H 0.000016 0.001100 -0.033485 0.550703 -0.026927 17 H -0.000001 0.000168 -0.026927 -0.026927 0.549120 Mulliken charges: 1 1 C -0.539831 2 C 0.137407 3 C 0.033032 4 C -0.159131 5 C -0.132375 6 C -0.112886 7 C -0.190599 8 H 0.129952 9 H 0.138801 10 H 0.138883 11 H 0.165211 12 C 0.192701 13 O -0.409567 14 H 0.103243 15 H 0.171581 16 H 0.171581 17 H 0.161998 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034672 2 C 0.137407 3 C 0.033032 4 C 0.006080 5 C 0.006508 6 C 0.025915 7 C -0.060647 12 C 0.295944 13 O -0.409567 Electronic spatial extent (au): = 2516.7058 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2538 Y= -0.0000 Z= -0.7449 Tot= 3.3379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9880 YY= -54.0541 ZZ= -48.6407 XY= -0.0000 XZ= -9.4215 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7604 YY= 1.1735 ZZ= 6.5869 XY= -0.0000 XZ= -9.4215 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -158.8886 YYY= -0.0000 ZZZ= -321.3682 XYY= -28.2013 XXY= -0.0000 XXZ= -148.0160 XZZ= -54.0091 YZZ= -0.0000 YYZ= -128.9162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.1510 YYYY= -59.9040 ZZZZ= -2075.3591 XXXY= -0.0000 XXXZ= -336.2897 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -228.4919 ZZZY= -0.0000 XXYY= -164.4293 XXZZ= -593.6228 YYZZ= -431.2682 XXYZ= -0.0000 YYXZ= -53.8358 ZZXY= 0.0000 N-N= 4.018457603367D+02 E-N=-1.697522410259D+03 KE= 3.812060527938D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076558 0.000000000 -0.000031553 2 6 0.000293912 -0.000000000 0.000197055 3 6 -0.000479797 0.000000000 0.000070742 4 6 0.000205872 -0.000000000 -0.000288910 5 6 -0.000055389 0.000000000 0.000049501 6 6 0.000001046 -0.000000000 -0.000068063 7 6 -0.000059109 0.000000000 0.000054939 8 1 0.000028620 0.000000000 0.000026117 9 1 0.000045326 -0.000000000 -0.000026560 10 1 0.000008515 0.000000000 -0.000059982 11 1 -0.000090125 0.000000000 0.000045232 12 6 0.000315605 -0.000000000 0.000032766 13 8 -0.000155939 0.000000000 -0.000021312 14 1 -0.000064360 -0.000000000 -0.000024240 15 1 -0.000037117 -0.000045344 0.000012827 16 1 -0.000037117 0.000045344 0.000012827 17 1 0.000003498 -0.000000000 0.000018614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479797 RMS 0.000114244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318424 RMS 0.000058502 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00571 0.01002 0.01409 0.01593 0.01970 Eigenvalues --- 0.02105 0.02117 0.02130 0.02137 0.02157 Eigenvalues --- 0.02185 0.06914 0.07124 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22487 0.24473 Eigenvalues --- 0.25000 0.25000 0.30881 0.32739 0.34082 Eigenvalues --- 0.34082 0.34327 0.34355 0.35113 0.35160 Eigenvalues --- 0.35230 0.35303 0.40883 0.41777 0.44554 Eigenvalues --- 0.45524 0.46076 0.46973 0.959691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44231034D-07 EMin= 5.71241218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022385 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86240 -0.00001 0.00000 -0.00004 -0.00004 2.86236 R2 2.07192 -0.00006 0.00000 -0.00017 -0.00017 2.07175 R3 2.07192 -0.00006 0.00000 -0.00017 -0.00017 2.07175 R4 2.06736 -0.00001 0.00000 -0.00003 -0.00003 2.06733 R5 2.67315 -0.00032 0.00000 -0.00076 -0.00076 2.67239 R6 2.64497 -0.00000 0.00000 -0.00001 -0.00001 2.64496 R7 2.65374 -0.00022 0.00000 -0.00051 -0.00051 2.65323 R8 2.80082 0.00009 0.00000 0.00027 0.00027 2.80108 R9 2.62555 0.00002 0.00000 0.00004 0.00004 2.62559 R10 2.05186 -0.00006 0.00000 -0.00016 -0.00016 2.05170 R11 2.64028 -0.00005 0.00000 -0.00010 -0.00010 2.64019 R12 2.05303 -0.00006 0.00000 -0.00017 -0.00017 2.05286 R13 2.63735 -0.00013 0.00000 -0.00027 -0.00027 2.63708 R14 2.05416 -0.00005 0.00000 -0.00015 -0.00015 2.05401 R15 2.05491 -0.00004 0.00000 -0.00011 -0.00011 2.05480 R16 2.30298 -0.00015 0.00000 -0.00015 -0.00015 2.30283 R17 2.09512 0.00002 0.00000 0.00007 0.00007 2.09520 A1 1.95678 0.00002 0.00000 0.00015 0.00015 1.95693 A2 1.95678 0.00002 0.00000 0.00015 0.00015 1.95693 A3 1.92553 -0.00003 0.00000 -0.00027 -0.00027 1.92526 A4 1.87027 -0.00000 0.00000 0.00008 0.00008 1.87035 A5 1.87522 -0.00000 0.00000 -0.00006 -0.00006 1.87516 A6 1.87522 -0.00000 0.00000 -0.00006 -0.00006 1.87516 A7 2.14195 0.00001 0.00000 0.00006 0.00006 2.14200 A8 2.08439 -0.00005 0.00000 -0.00016 -0.00016 2.08422 A9 2.05685 0.00004 0.00000 0.00010 0.00010 2.05696 A10 2.10045 0.00007 0.00000 0.00021 0.00021 2.10066 A11 2.12762 0.00001 0.00000 0.00006 0.00006 2.12768 A12 2.05511 -0.00007 0.00000 -0.00027 -0.00027 2.05485 A13 2.10907 -0.00003 0.00000 -0.00014 -0.00014 2.10893 A14 2.05460 0.00010 0.00000 0.00061 0.00061 2.05521 A15 2.11952 -0.00007 0.00000 -0.00047 -0.00047 2.11905 A16 2.08019 -0.00001 0.00000 0.00001 0.00001 2.08020 A17 2.10127 -0.00000 0.00000 -0.00005 -0.00005 2.10122 A18 2.10173 0.00001 0.00000 0.00004 0.00004 2.10177 A19 2.09895 -0.00003 0.00000 -0.00005 -0.00005 2.09890 A20 2.09685 0.00002 0.00000 0.00004 0.00004 2.09689 A21 2.08739 0.00001 0.00000 0.00001 0.00001 2.08740 A22 2.12085 -0.00003 0.00000 -0.00013 -0.00013 2.12072 A23 2.07704 0.00002 0.00000 0.00011 0.00011 2.07715 A24 2.08529 0.00001 0.00000 0.00002 0.00002 2.08531 A25 2.16863 -0.00005 0.00000 -0.00021 -0.00021 2.16841 A26 2.02424 -0.00004 0.00000 -0.00032 -0.00032 2.02393 A27 2.09032 0.00009 0.00000 0.00053 0.00053 2.09085 D1 -1.05233 -0.00001 0.00000 -0.00016 -0.00016 -1.05249 D2 2.08926 -0.00001 0.00000 -0.00016 -0.00016 2.08910 D3 1.05233 0.00001 0.00000 0.00016 0.00016 1.05249 D4 -2.08926 0.00001 0.00000 0.00016 0.00016 -2.08910 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.721179D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0964 -DE/DX = -0.0001 ! ! R3 R(1,16) 1.0964 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4146 -DE/DX = -0.0003 ! ! R6 R(2,7) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4043 -DE/DX = -0.0002 ! ! R8 R(3,12) 1.4821 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0858 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3972 -DE/DX = -0.0001 ! ! R12 R(5,10) 1.0864 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.3956 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.087 -DE/DX = -0.0001 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2187 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.1087 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1154 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.1154 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3248 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1584 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4419 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4419 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7244 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4266 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8489 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.347 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.9037 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7493 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 120.8409 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.7198 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 121.4393 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 119.1862 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3938 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4201 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.261 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1406 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5984 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.516 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0055 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4785 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2531 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9806 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.7663 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -60.2943 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.7057 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.2943 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.7057 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,12,14) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,14) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00868301 RMS(Int)= 0.00772038 Iteration 2 RMS(Cart)= 0.00021480 RMS(Int)= 0.00771799 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771799 Iteration 1 RMS(Cart)= 0.00368134 RMS(Int)= 0.00327121 Iteration 2 RMS(Cart)= 0.00156214 RMS(Int)= 0.00364872 Iteration 3 RMS(Cart)= 0.00066267 RMS(Int)= 0.00399991 Iteration 4 RMS(Cart)= 0.00028107 RMS(Int)= 0.00417400 Iteration 5 RMS(Cart)= 0.00011921 RMS(Int)= 0.00425168 Iteration 6 RMS(Cart)= 0.00005056 RMS(Int)= 0.00428528 Iteration 7 RMS(Cart)= 0.00002144 RMS(Int)= 0.00429964 Iteration 8 RMS(Cart)= 0.00000910 RMS(Int)= 0.00430575 Iteration 9 RMS(Cart)= 0.00000386 RMS(Int)= 0.00430835 Iteration 10 RMS(Cart)= 0.00000164 RMS(Int)= 0.00430945 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00430991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000459 0.000788 0.000380 2 6 0 0.000442 -0.002607 1.515074 3 6 0 1.190215 -0.003328 2.279563 4 6 0 1.131769 0.007798 3.682381 5 6 0 -0.089717 0.004102 4.344496 6 6 0 -1.269915 -0.004568 3.596901 7 6 0 -1.218815 -0.006282 2.202399 8 1 0 -2.145166 -0.008822 1.633009 9 1 0 -2.234013 -0.006716 4.098840 10 1 0 -0.126332 0.009481 5.430191 11 1 0 2.070731 0.017510 4.227391 12 6 0 2.529464 0.020164 1.644722 13 8 0 3.579454 -0.057029 2.258719 14 1 0 2.539863 0.024470 0.536048 15 1 0 0.502460 0.884576 -0.410519 16 1 0 0.504741 -0.879849 -0.414474 17 1 0 -1.025511 0.000313 -0.379339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514697 0.000000 3 C 2.571033 1.414215 0.000000 4 C 3.851888 2.444838 1.404078 0.000000 5 C 4.345053 2.830866 2.429450 1.389402 0.000000 6 C 3.814294 2.438815 2.790631 2.403237 1.397083 7 C 2.517055 1.399649 2.410267 2.777731 2.421476 8 H 2.696160 2.148856 3.397474 3.865037 3.402529 9 H 4.668007 3.415941 3.877514 3.391480 2.158348 10 H 5.431298 3.917188 3.414662 2.153523 1.086326 11 H 4.706795 3.412208 2.137703 1.085716 2.163661 12 C 3.016638 2.532446 1.482284 2.470983 3.761535 13 O 4.232333 3.655857 2.389933 2.832344 4.221020 14 H 2.595395 2.721743 2.205032 3.447088 4.628107 15 H 1.096324 2.178767 2.915120 4.232801 4.871969 16 H 1.096324 2.178767 2.914790 4.238549 4.876735 17 H 1.093984 2.154388 3.461101 4.599074 4.815636 6 7 8 9 10 6 C 0.000000 7 C 1.395438 0.000000 8 H 2.150106 1.087354 0.000000 9 H 1.086937 2.151073 2.467432 0.000000 10 H 2.160772 3.407698 4.300537 2.493006 0.000000 11 H 3.399694 3.862935 4.950283 4.306731 2.504771 12 C 4.271639 3.789630 4.674735 5.358557 4.624191 13 O 5.030891 4.798867 5.758916 6.097948 4.878063 14 H 4.887133 4.111609 4.811853 5.956874 5.573280 15 H 4.471164 3.253269 3.461805 5.349487 5.939282 16 H 4.472879 3.252966 3.460186 5.350994 5.945525 17 H 3.983747 2.588974 2.302880 4.638385 5.878712 11 12 13 14 15 11 H 0.000000 12 C 2.623093 0.000000 13 O 2.481425 1.218781 0.000000 14 H 3.721040 1.108731 2.013699 0.000000 15 H 4.972070 3.013299 4.180830 2.405573 0.000000 16 H 4.980410 3.024867 4.156543 2.421365 1.764431 17 H 5.550583 4.090852 5.307385 3.681088 1.765670 16 17 16 H 0.000000 17 H 1.765670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4768413 1.5567675 0.9618076 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8797328784 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000385 -0.001006 -0.000168 Rot= 0.999997 -0.000225 -0.000044 0.002573 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888114279 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006219 -0.000085710 -0.000020935 2 6 0.000107112 -0.000040740 -0.000027451 3 6 -0.000300253 0.005358928 0.000232127 4 6 0.000112890 -0.000878758 -0.000045457 5 6 0.000006960 -0.000134038 0.000056549 6 6 -0.000020855 0.000067852 0.000010587 7 6 -0.000031155 -0.000285632 -0.000022182 8 1 0.000005198 -0.000059758 -0.000006801 9 1 -0.000001375 0.000025993 0.000004566 10 1 0.000004847 0.000040459 0.000002705 11 1 -0.000016688 -0.000102251 0.000041689 12 6 -0.000031171 -0.011601780 -0.000301913 13 8 0.000062615 0.004185822 0.000108801 14 1 0.000116254 0.003485438 -0.000017205 15 1 -0.000002860 0.000009838 -0.000009018 16 1 -0.000003024 0.000007311 0.000000374 17 1 -0.000002276 0.000007024 -0.000006438 ------------------------------------------------------------------- Cartesian Forces: Max 0.011601780 RMS 0.001951327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004291405 RMS 0.000839474 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00571 0.01020 0.01409 0.01596 0.01970 Eigenvalues --- 0.02105 0.02117 0.02130 0.02137 0.02157 Eigenvalues --- 0.02185 0.06913 0.07126 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22011 0.22486 0.24469 Eigenvalues --- 0.24990 0.25000 0.30881 0.32739 0.34082 Eigenvalues --- 0.34082 0.34327 0.34355 0.35113 0.35160 Eigenvalues --- 0.35230 0.35303 0.40882 0.41776 0.44554 Eigenvalues --- 0.45524 0.46075 0.46973 0.959691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.85791729D-03 EMin= 5.71241218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03856248 RMS(Int)= 0.01281159 Iteration 2 RMS(Cart)= 0.01535291 RMS(Int)= 0.00237942 Iteration 3 RMS(Cart)= 0.00057422 RMS(Int)= 0.00230430 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00230430 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00230430 Iteration 1 RMS(Cart)= 0.00008149 RMS(Int)= 0.00007205 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00008038 Iteration 3 RMS(Cart)= 0.00001479 RMS(Int)= 0.00008816 Iteration 4 RMS(Cart)= 0.00000630 RMS(Int)= 0.00009204 Iteration 5 RMS(Cart)= 0.00000268 RMS(Int)= 0.00009378 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00009453 Iteration 7 RMS(Cart)= 0.00000049 RMS(Int)= 0.00009486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86236 0.00004 0.00000 0.00011 0.00011 2.86248 R2 2.07175 0.00001 0.00000 0.00003 0.00003 2.07178 R3 2.07175 -0.00001 0.00000 -0.00002 -0.00002 2.07173 R4 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 R5 2.67248 -0.00004 0.00000 -0.00007 -0.00007 2.67241 R6 2.64495 0.00003 0.00000 0.00007 0.00006 2.64502 R7 2.65332 0.00000 0.00000 0.00003 0.00004 2.65336 R8 2.80111 0.00016 0.00000 0.00047 0.00047 2.80158 R9 2.62559 0.00002 0.00000 0.00005 0.00005 2.62564 R10 2.05171 0.00001 0.00000 0.00002 0.00002 2.05172 R11 2.64011 0.00004 0.00000 0.00008 0.00007 2.64018 R12 2.05286 0.00000 0.00000 0.00001 0.00001 2.05287 R13 2.63700 0.00005 0.00000 0.00010 0.00009 2.63709 R14 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 R15 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R16 2.30316 -0.00016 0.00000 -0.00016 -0.00016 2.30300 R17 2.09520 0.00003 0.00000 0.00010 0.00010 2.09530 A1 1.95693 0.00001 0.00000 0.00002 0.00002 1.95695 A2 1.95693 0.00000 0.00000 0.00004 0.00004 1.95697 A3 1.92526 0.00000 0.00000 0.00001 0.00001 1.92527 A4 1.87035 -0.00000 0.00000 0.00000 0.00000 1.87036 A5 1.87516 -0.00001 0.00000 -0.00010 -0.00010 1.87506 A6 1.87516 -0.00000 0.00000 0.00001 0.00001 1.87517 A7 2.14191 0.00004 0.00000 0.00013 0.00012 2.14203 A8 2.08413 -0.00001 0.00000 -0.00006 -0.00007 2.08406 A9 2.05715 -0.00004 0.00000 -0.00008 -0.00009 2.05706 A10 2.10026 0.00007 0.00000 -0.00001 -0.00011 2.10015 A11 2.12773 -0.00004 0.00000 -0.00036 -0.00049 2.12724 A12 2.05487 -0.00002 0.00000 -0.00032 -0.00045 2.05441 A13 2.10911 -0.00003 0.00000 -0.00003 -0.00003 2.10909 A14 2.05511 0.00006 0.00000 0.00029 0.00028 2.05539 A15 2.11896 -0.00003 0.00000 -0.00027 -0.00027 2.11868 A16 2.08022 -0.00002 0.00000 -0.00007 -0.00007 2.08015 A17 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A18 2.10175 0.00001 0.00000 0.00007 0.00007 2.10182 A19 2.09882 0.00001 0.00000 -0.00000 -0.00002 2.09880 A20 2.09693 -0.00001 0.00000 -0.00003 -0.00002 2.09690 A21 2.08744 -0.00000 0.00000 0.00002 0.00003 2.08746 A22 2.12074 -0.00000 0.00000 -0.00002 -0.00003 2.12071 A23 2.07715 -0.00001 0.00000 -0.00005 -0.00004 2.07711 A24 2.08530 0.00001 0.00000 0.00006 0.00006 2.08536 A25 2.16713 0.00038 0.00000 0.00627 -0.00538 2.16175 A26 2.02283 0.00028 0.00000 0.00914 -0.00254 2.02029 A27 2.08969 -0.00008 0.00000 0.00696 -0.00493 2.08476 D1 -1.05295 -0.00005 0.00000 -0.00401 -0.00401 -1.05696 D2 2.08956 0.00004 0.00000 0.00381 0.00381 2.09336 D3 1.05203 -0.00004 0.00000 -0.00396 -0.00396 1.04808 D4 -2.08864 0.00004 0.00000 0.00386 0.00386 -2.08478 D5 3.14113 -0.00004 0.00000 -0.00391 -0.00391 3.13723 D6 0.00046 0.00004 0.00000 0.00391 0.00391 0.00436 D7 3.12978 0.00025 0.00000 -0.01137 -0.01126 3.11851 D8 0.01665 -0.00037 0.00000 0.01841 0.01826 0.03491 D9 -0.01272 0.00017 0.00000 -0.01908 -0.01896 -0.03168 D10 -3.12584 -0.00045 0.00000 0.01071 0.01056 -3.11529 D11 -3.13745 -0.00008 0.00000 0.00380 0.00376 -3.13369 D12 0.00231 -0.00007 0.00000 0.00033 0.00031 0.00262 D13 0.00502 0.00000 0.00000 0.01124 0.01119 0.01621 D14 -3.13841 0.00001 0.00000 0.00777 0.00774 -3.13067 D15 0.01306 -0.00023 0.00000 0.01641 0.01629 0.02935 D16 -3.13043 -0.00026 0.00000 0.01116 0.01106 -3.11937 D17 3.12735 0.00037 0.00000 -0.01215 -0.01202 3.11533 D18 -0.01614 0.00034 0.00000 -0.01741 -0.01726 -0.03339 D19 -3.06464 -0.00368 0.00000 -0.02904 -0.02877 -3.09340 D20 -0.01385 0.00359 0.00000 0.25805 0.25720 0.24335 D21 0.10472 -0.00429 0.00000 0.00000 0.00001 0.10472 D22 -3.12768 0.00298 0.00000 0.28709 0.28597 -2.84171 D23 -0.00520 0.00011 0.00000 -0.00516 -0.00511 -0.01031 D24 3.13807 0.00007 0.00000 -0.00384 -0.00380 3.13427 D25 3.13836 0.00015 0.00000 0.00029 0.00032 3.13867 D26 -0.00156 0.00011 0.00000 0.00161 0.00162 0.00007 D27 -0.00262 0.00006 0.00000 -0.00287 -0.00284 -0.00546 D28 -3.14069 -0.00003 0.00000 0.00009 0.00009 -3.14061 D29 3.13730 0.00010 0.00000 -0.00419 -0.00415 3.13315 D30 -0.00078 0.00001 0.00000 -0.00123 -0.00122 -0.00200 D31 0.00263 -0.00012 0.00000 -0.00036 -0.00039 0.00225 D32 -3.13711 -0.00013 0.00000 0.00312 0.00308 -3.13403 D33 3.14073 -0.00003 0.00000 -0.00331 -0.00330 3.13743 D34 0.00098 -0.00004 0.00000 0.00018 0.00017 0.00115 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.409969 0.001800 NO RMS Displacement 0.052537 0.001200 NO Predicted change in Energy=-1.071887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002301 -0.024487 -0.001589 2 6 0 -0.000642 -0.020849 1.513163 3 6 0 1.189602 -0.043316 2.276521 4 6 0 1.133106 -0.010787 3.679104 5 6 0 -0.087528 0.008845 4.342569 6 6 0 -1.268634 0.008419 3.596286 7 6 0 -1.219132 -0.004931 2.201742 8 1 0 -2.146021 0.002052 1.633266 9 1 0 -2.232083 0.024550 4.099226 10 1 0 -0.122721 0.027130 5.428175 11 1 0 2.072639 -0.008436 4.223227 12 6 0 2.528454 -0.028267 1.640007 13 8 0 3.575686 -0.095400 2.259697 14 1 0 2.547682 0.241416 0.564694 15 1 0 0.514405 0.848593 -0.417169 16 1 0 0.486179 -0.915613 -0.412907 17 1 0 -1.028560 -0.008918 -0.380228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514758 0.000000 3 C 2.571143 1.414179 0.000000 4 C 3.851862 2.444747 1.404098 0.000000 5 C 4.345122 2.830895 2.429473 1.389430 0.000000 6 C 3.814366 2.438865 2.790589 2.403244 1.397122 7 C 2.517087 1.399682 2.410200 2.777707 2.421540 8 H 2.696106 2.148860 3.397384 3.865008 3.402611 9 H 4.668085 3.416008 3.877472 3.391496 2.158373 10 H 5.431344 3.917208 3.414686 2.153552 1.086330 11 H 4.706878 3.412197 2.137904 1.085724 2.163530 12 C 3.016550 2.532286 1.482531 2.470874 3.761459 13 O 4.233254 3.654175 2.386711 2.826319 4.215253 14 H 2.625603 2.731727 2.203589 3.429896 4.612024 15 H 1.096339 2.178850 2.916738 4.230932 4.870586 16 H 1.096312 2.178841 2.913543 4.240493 4.878352 17 H 1.093991 2.154458 3.461176 4.599019 4.815669 6 7 8 9 10 6 C 0.000000 7 C 1.395486 0.000000 8 H 2.150185 1.087353 0.000000 9 H 1.086941 2.151136 2.467565 0.000000 10 H 2.160852 3.407787 4.300663 2.493093 0.000000 11 H 3.399624 3.862922 4.950262 4.306633 2.504550 12 C 4.271563 3.789523 4.674578 5.358475 4.624068 13 O 5.026400 4.796022 5.756722 6.093311 4.871600 14 H 4.879458 4.114547 4.819749 5.948622 5.552515 15 H 4.471347 3.254588 3.463925 5.349773 5.937068 16 H 4.472900 3.251740 3.457948 5.350906 5.947921 17 H 3.983792 2.588996 2.302824 4.638437 5.878723 11 12 13 14 15 11 H 0.000000 12 C 2.623201 0.000000 13 O 2.474300 1.218695 0.000000 14 H 3.697696 1.108783 2.010790 0.000000 15 H 4.969493 3.009527 4.174707 2.338147 0.000000 16 H 4.983329 3.028651 4.166608 2.558167 1.764437 17 H 5.550606 4.090730 5.308085 3.707431 1.765624 16 17 16 H 0.000000 17 H 1.765671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4754618 1.5584483 0.9625151 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9223106448 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002224 -0.032374 -0.002108 Rot= 0.999991 0.001696 -0.000155 0.003923 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.886789965 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023273 -0.000725247 0.000154232 2 6 -0.000152425 -0.001042949 0.000110536 3 6 -0.001300916 -0.001415359 -0.001090413 4 6 0.000359973 -0.003156515 -0.000000975 5 6 -0.000196574 0.000457926 -0.000127477 6 6 -0.000006887 -0.000080096 0.000061999 7 6 -0.000029726 0.000670602 -0.000005464 8 1 -0.000015151 0.000010531 0.000009562 9 1 -0.000000748 -0.000074908 0.000002356 10 1 0.000026108 0.000190652 -0.000010209 11 1 -0.000064225 -0.000187990 0.000011306 12 6 0.000822611 0.019604475 0.004316691 13 8 0.000709600 -0.006603387 -0.001095363 14 1 -0.000393138 -0.007867954 -0.002344378 15 1 -0.000002107 0.000089502 -0.000013399 16 1 0.000203231 0.000090091 0.000031998 17 1 0.000017101 0.000040628 -0.000011003 ------------------------------------------------------------------- Cartesian Forces: Max 0.019604475 RMS 0.003235919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008220372 RMS 0.001650305 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.32D-03 DEPred=-1.07D-03 R=-1.24D+00 Trust test=-1.24D+00 RLast= 3.89D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.01406 0.01474 0.01957 0.02104 Eigenvalues --- 0.02117 0.02129 0.02137 0.02157 0.02184 Eigenvalues --- 0.04593 0.06913 0.07126 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.22000 0.22059 0.22484 0.24457 Eigenvalues --- 0.24960 0.25008 0.30882 0.32741 0.34082 Eigenvalues --- 0.34082 0.34331 0.34355 0.35113 0.35160 Eigenvalues --- 0.35230 0.35303 0.40881 0.41775 0.44553 Eigenvalues --- 0.45524 0.46075 0.46973 0.959731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.00686402D-05 EMin= 5.71163636D-03 Quartic linear search produced a step of -0.70841. Iteration 1 RMS(Cart)= 0.03496661 RMS(Int)= 0.00321581 Iteration 2 RMS(Cart)= 0.00308571 RMS(Int)= 0.00048821 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00048817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048817 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00016 -0.00008 -0.00007 -0.00015 2.86233 R2 2.07178 0.00008 -0.00002 0.00009 0.00006 2.07185 R3 2.07173 0.00001 0.00002 -0.00001 0.00000 2.07173 R4 2.06734 -0.00001 -0.00001 0.00000 -0.00001 2.06733 R5 2.67241 -0.00024 0.00005 -0.00025 -0.00019 2.67222 R6 2.64502 0.00001 -0.00004 0.00005 0.00001 2.64503 R7 2.65336 -0.00013 -0.00003 -0.00009 -0.00011 2.65325 R8 2.80158 0.00070 -0.00033 0.00094 0.00061 2.80219 R9 2.62564 0.00017 -0.00004 0.00014 0.00010 2.62575 R10 2.05172 -0.00005 -0.00001 -0.00003 -0.00004 2.05168 R11 2.64018 0.00001 -0.00005 0.00009 0.00003 2.64021 R12 2.05287 -0.00001 -0.00001 -0.00000 -0.00001 2.05286 R13 2.63709 -0.00000 -0.00006 0.00010 0.00002 2.63711 R14 2.05402 0.00000 -0.00001 0.00001 0.00000 2.05402 R15 2.05480 0.00001 0.00000 0.00000 0.00001 2.05481 R16 2.30300 0.00042 0.00012 0.00001 0.00012 2.30312 R17 2.09530 0.00035 -0.00007 0.00039 0.00032 2.09561 A1 1.95695 -0.00007 -0.00002 -0.00021 -0.00023 1.95672 A2 1.95697 -0.00004 -0.00003 -0.00002 -0.00005 1.95692 A3 1.92527 0.00007 -0.00001 0.00023 0.00022 1.92549 A4 1.87036 -0.00003 -0.00000 -0.00021 -0.00022 1.87014 A5 1.87506 -0.00003 0.00007 -0.00017 -0.00010 1.87496 A6 1.87517 0.00010 -0.00001 0.00040 0.00040 1.87556 A7 2.14203 -0.00054 -0.00009 -0.00051 -0.00059 2.14144 A8 2.08406 0.00038 0.00005 0.00042 0.00047 2.08454 A9 2.05706 0.00016 0.00006 0.00005 0.00013 2.05719 A10 2.10015 0.00009 0.00008 0.00054 0.00046 2.10060 A11 2.12724 -0.00021 0.00035 0.00003 0.00020 2.12743 A12 2.05441 0.00016 0.00032 0.00050 0.00064 2.05505 A13 2.10909 -0.00017 0.00002 -0.00030 -0.00029 2.10880 A14 2.05539 0.00013 -0.00020 0.00044 0.00023 2.05562 A15 2.11868 0.00005 0.00019 -0.00011 0.00008 2.11876 A16 2.08015 0.00011 0.00005 0.00016 0.00019 2.08035 A17 2.10121 -0.00008 0.00000 -0.00015 -0.00014 2.10106 A18 2.10182 -0.00003 -0.00005 -0.00001 -0.00005 2.10178 A19 2.09880 -0.00004 0.00001 0.00006 0.00004 2.09884 A20 2.09690 0.00002 0.00002 -0.00004 -0.00002 2.09689 A21 2.08746 0.00002 -0.00002 0.00000 -0.00001 2.08745 A22 2.12071 -0.00013 0.00002 -0.00015 -0.00014 2.12057 A23 2.07711 0.00008 0.00003 0.00007 0.00010 2.07721 A24 2.08536 0.00005 -0.00004 0.00009 0.00005 2.08541 A25 2.16175 0.00198 0.00381 0.00209 0.00838 2.17013 A26 2.02029 0.00070 0.00180 0.00059 0.00487 2.02516 A27 2.08476 -0.00028 0.00349 -0.00286 0.00312 2.08788 D1 -1.05696 -0.00002 0.00284 -0.00563 -0.00279 -1.05975 D2 2.09336 -0.00007 -0.00270 -0.00169 -0.00438 2.08898 D3 1.04808 -0.00014 0.00280 -0.00608 -0.00327 1.04480 D4 -2.08478 -0.00018 -0.00273 -0.00213 -0.00487 -2.08965 D5 3.13723 0.00001 0.00277 -0.00543 -0.00266 3.13457 D6 0.00436 -0.00003 -0.00277 -0.00148 -0.00425 0.00011 D7 3.11851 0.00083 0.00798 0.01599 0.02397 -3.14070 D8 0.03491 -0.00011 -0.01293 -0.00610 -0.01903 0.01588 D9 -0.03168 0.00088 0.01343 0.01211 0.02554 -0.00614 D10 -3.11529 -0.00007 -0.00748 -0.00998 -0.01746 -3.13274 D11 -3.13369 -0.00031 -0.00266 -0.00585 -0.00851 3.14099 D12 0.00262 -0.00017 -0.00022 -0.00449 -0.00471 -0.00209 D13 0.01621 -0.00035 -0.00793 -0.00209 -0.01002 0.00619 D14 -3.13067 -0.00021 -0.00549 -0.00074 -0.00622 -3.13689 D15 0.02935 -0.00096 -0.01154 -0.01532 -0.02686 0.00249 D16 -3.11937 -0.00058 -0.00783 -0.01202 -0.01986 -3.13923 D17 3.11533 -0.00006 0.00852 0.00585 0.01437 3.12970 D18 -0.03339 0.00032 0.01223 0.00915 0.02138 -0.01201 D19 -3.09340 0.00684 0.02038 0.02153 0.04192 -3.05149 D20 0.24335 -0.00730 -0.18220 0.02296 -0.15925 0.08410 D21 0.10472 0.00592 -0.00000 0.00000 -0.00000 0.10472 D22 -2.84171 -0.00822 -0.20259 0.00142 -0.20117 -3.04288 D23 -0.01031 0.00046 0.00362 0.00802 0.01164 0.00133 D24 3.13427 0.00041 0.00269 0.00648 0.00917 -3.13974 D25 3.13867 0.00007 -0.00022 0.00460 0.00438 -3.14013 D26 0.00007 0.00001 -0.00115 0.00306 0.00191 0.00198 D27 -0.00546 0.00008 0.00201 0.00210 0.00411 -0.00134 D28 -3.14061 -0.00011 -0.00006 -0.00227 -0.00233 3.14025 D29 3.13315 0.00014 0.00294 0.00364 0.00658 3.13973 D30 -0.00200 -0.00005 0.00087 -0.00073 0.00014 -0.00187 D31 0.00225 -0.00014 0.00027 -0.00504 -0.00477 -0.00252 D32 -3.13403 -0.00027 -0.00218 -0.00641 -0.00859 3.14057 D33 3.13743 0.00005 0.00234 -0.00069 0.00164 3.13907 D34 0.00115 -0.00008 -0.00012 -0.00206 -0.00218 -0.00102 Item Value Threshold Converged? Maximum Force 0.009032 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.263612 0.001800 NO RMS Displacement 0.035122 0.001200 NO Predicted change in Energy=-2.934006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000511 -0.008875 0.000567 2 6 0 -0.000185 -0.002160 1.515231 3 6 0 1.189481 -0.003534 2.279637 4 6 0 1.131517 0.001831 3.682471 5 6 0 -0.090055 0.005597 4.344599 6 6 0 -1.270408 0.002366 3.597102 7 6 0 -1.219499 -0.002938 2.202542 8 1 0 -2.145871 -0.006377 1.633185 9 1 0 -2.234436 0.003972 4.099189 10 1 0 -0.126503 0.011474 5.430298 11 1 0 2.070389 0.002805 4.227694 12 6 0 2.529140 0.008284 1.644006 13 8 0 3.580332 -0.082905 2.253971 14 1 0 2.542802 0.101919 0.539100 15 1 0 0.501029 0.873251 -0.415811 16 1 0 0.507085 -0.891047 -0.408163 17 1 0 -1.025198 -0.013663 -0.379833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514679 0.000000 3 C 2.570571 1.414080 0.000000 4 C 3.851715 2.444932 1.404041 0.000000 5 C 4.345000 2.830806 2.429273 1.389485 0.000000 6 C 3.814503 2.438786 2.790485 2.403442 1.397138 7 C 2.517370 1.399687 2.410213 2.778037 2.421595 8 H 2.696739 2.148930 3.397422 3.865347 3.402688 9 H 4.668389 3.415956 3.877374 3.391651 2.158378 10 H 5.431255 3.917128 3.414485 2.153511 1.086327 11 H 4.706712 3.412441 2.137982 1.085702 2.163607 12 C 3.015817 2.532622 1.482853 2.471585 3.762100 13 O 4.230653 3.656823 2.392306 2.836280 4.224961 14 H 2.601065 2.725884 2.207276 3.447104 4.628503 15 H 1.096373 2.178642 2.916874 4.237075 4.874803 16 H 1.096314 2.178735 2.911634 4.233253 4.873325 17 H 1.093986 2.154543 3.460879 4.599345 4.816132 6 7 8 9 10 6 C 0.000000 7 C 1.395499 0.000000 8 H 2.150229 1.087357 0.000000 9 H 1.086942 2.151142 2.467615 0.000000 10 H 2.160835 3.407823 4.300725 2.493048 0.000000 11 H 3.399790 3.863242 4.950597 4.306743 2.504529 12 C 4.272141 3.790037 4.675046 5.359067 4.624766 13 O 5.033980 4.800772 5.760262 6.101139 4.882477 14 H 4.888953 4.114966 4.815849 5.958677 5.572898 15 H 4.472125 3.253259 3.460954 5.350106 5.942512 16 H 4.472116 3.253554 3.462357 5.351001 5.941684 17 H 3.984521 2.589697 2.303954 4.639419 5.879278 11 12 13 14 15 11 H 0.000000 12 C 2.624105 0.000000 13 O 2.486535 1.218760 0.000000 14 H 3.720044 1.108950 2.012811 0.000000 15 H 4.978223 3.017324 4.186177 2.382362 0.000000 16 H 4.973335 3.018096 4.145467 2.455083 1.764325 17 H 5.550877 4.090198 5.305904 3.686248 1.765582 16 17 16 H 0.000000 17 H 1.765926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4778890 1.5552069 0.9614739 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8269214300 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001805 -0.006166 -0.000519 Rot= 0.999998 0.000427 -0.000174 0.002081 Ang= 0.24 deg. B after Tr= 0.000297 0.026147 0.001672 Rot= 0.999998 -0.001262 -0.000018 -0.001843 Ang= -0.26 deg. 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) = -384.888398501 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004219 0.000039082 -0.000023538 2 6 0.000046574 -0.000096945 -0.000056364 3 6 0.000235892 0.001503448 0.000041653 4 6 0.000089359 -0.000677280 -0.000094084 5 6 -0.000024082 -0.000024087 0.000023233 6 6 0.000031435 -0.000079073 0.000007156 7 6 0.000026032 0.000072280 0.000007926 8 1 0.000009375 -0.000016639 -0.000004133 9 1 0.000005138 0.000040916 0.000002595 10 1 -0.000003019 -0.000002593 0.000000522 11 1 0.000010224 -0.000016020 0.000028690 12 6 0.000524928 -0.001841395 -0.000368885 13 8 -0.000560285 0.001031522 0.000344232 14 1 -0.000369389 -0.000005638 0.000079931 15 1 -0.000019607 0.000032235 -0.000048670 16 1 -0.000005858 0.000035756 0.000058106 17 1 -0.000000938 0.000004434 0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841395 RMS 0.000402895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117675 RMS 0.000205377 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -2.84D-04 DEPred=-2.93D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.5227D-01 4.0042D-01 Trust test= 9.69D-01 RLast= 1.33D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.01403 0.01501 0.01966 0.02104 Eigenvalues --- 0.02117 0.02131 0.02137 0.02156 0.02183 Eigenvalues --- 0.04467 0.06915 0.07125 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16139 0.22000 0.22182 0.22489 0.24472 Eigenvalues --- 0.25000 0.25014 0.30881 0.32745 0.34082 Eigenvalues --- 0.34082 0.34355 0.34408 0.35113 0.35160 Eigenvalues --- 0.35230 0.35303 0.40882 0.41777 0.44554 Eigenvalues --- 0.45526 0.46076 0.46973 0.959811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40917477D-06 EMin= 5.70079041D-03 Quartic linear search produced a step of -0.01455. Iteration 1 RMS(Cart)= 0.00154965 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86233 0.00001 0.00000 0.00004 0.00004 2.86237 R2 2.07185 0.00004 -0.00000 0.00010 0.00010 2.07195 R3 2.07173 -0.00005 0.00000 -0.00015 -0.00015 2.07158 R4 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06734 R5 2.67222 -0.00003 0.00000 -0.00007 -0.00006 2.67216 R6 2.64503 -0.00002 -0.00000 -0.00004 -0.00004 2.64498 R7 2.65325 -0.00006 0.00000 -0.00013 -0.00013 2.65312 R8 2.80219 -0.00040 -0.00002 -0.00110 -0.00111 2.80107 R9 2.62575 -0.00000 -0.00000 -0.00000 -0.00000 2.62574 R10 2.05168 0.00002 0.00000 0.00006 0.00006 2.05174 R11 2.64021 -0.00002 -0.00000 -0.00005 -0.00005 2.64016 R12 2.05286 0.00000 -0.00000 0.00000 0.00000 2.05286 R13 2.63711 0.00002 -0.00000 0.00005 0.00005 2.63716 R14 2.05402 -0.00000 -0.00000 -0.00001 -0.00001 2.05401 R15 2.05481 -0.00001 -0.00000 -0.00002 -0.00002 2.05479 R16 2.30312 -0.00039 0.00000 -0.00040 -0.00040 2.30273 R17 2.09561 -0.00008 -0.00001 -0.00024 -0.00025 2.09537 A1 1.95672 0.00007 0.00000 0.00044 0.00045 1.95717 A2 1.95692 -0.00007 0.00000 -0.00041 -0.00041 1.95651 A3 1.92549 -0.00001 -0.00000 -0.00006 -0.00007 1.92542 A4 1.87014 0.00001 0.00000 0.00010 0.00011 1.87025 A5 1.87496 -0.00003 0.00000 -0.00018 -0.00018 1.87478 A6 1.87556 0.00003 -0.00001 0.00011 0.00010 1.87567 A7 2.14144 0.00008 0.00001 0.00030 0.00030 2.14174 A8 2.08454 -0.00000 -0.00001 0.00000 -0.00000 2.08453 A9 2.05719 -0.00008 -0.00000 -0.00029 -0.00029 2.05690 A10 2.10060 0.00009 -0.00001 0.00032 0.00031 2.10092 A11 2.12743 0.00005 0.00000 0.00019 0.00019 2.12763 A12 2.05505 -0.00013 -0.00000 -0.00053 -0.00053 2.05453 A13 2.10880 -0.00002 0.00000 -0.00008 -0.00008 2.10872 A14 2.05562 0.00003 -0.00001 0.00017 0.00016 2.05579 A15 2.11876 -0.00001 0.00000 -0.00009 -0.00009 2.11867 A16 2.08035 -0.00003 -0.00000 -0.00012 -0.00012 2.08022 A17 2.10106 0.00002 0.00000 0.00007 0.00008 2.10114 A18 2.10178 0.00001 -0.00000 0.00005 0.00005 2.10182 A19 2.09884 0.00002 -0.00000 0.00009 0.00009 2.09894 A20 2.09689 -0.00001 0.00000 -0.00008 -0.00008 2.09681 A21 2.08745 -0.00000 -0.00000 -0.00001 -0.00001 2.08744 A22 2.12057 0.00002 0.00000 0.00008 0.00008 2.12065 A23 2.07721 -0.00002 -0.00000 -0.00009 -0.00009 2.07712 A24 2.08541 -0.00000 -0.00000 0.00001 0.00001 2.08542 A25 2.17013 -0.00053 -0.00004 -0.00232 -0.00235 2.16777 A26 2.02516 -0.00012 -0.00003 -0.00114 -0.00116 2.02400 A27 2.08788 0.00066 0.00003 0.00347 0.00351 2.09139 D1 -1.05975 0.00000 0.00010 -0.00157 -0.00147 -1.06122 D2 2.08898 -0.00003 0.00001 -0.00323 -0.00323 2.08576 D3 1.04480 0.00001 0.00011 -0.00141 -0.00131 1.04350 D4 -2.08965 -0.00002 0.00001 -0.00307 -0.00306 -2.09271 D5 3.13457 -0.00000 0.00010 -0.00159 -0.00149 3.13307 D6 0.00011 -0.00004 0.00001 -0.00325 -0.00325 -0.00313 D7 -3.14070 0.00007 -0.00018 -0.00284 -0.00303 3.13946 D8 0.01588 -0.00020 0.00001 -0.00120 -0.00119 0.01469 D9 -0.00614 0.00011 -0.00010 -0.00120 -0.00130 -0.00744 D10 -3.13274 -0.00016 0.00010 0.00043 0.00053 -3.13221 D11 3.14099 -0.00002 0.00007 0.00140 0.00147 -3.14072 D12 -0.00209 0.00000 0.00006 0.00158 0.00164 -0.00046 D13 0.00619 -0.00005 -0.00002 -0.00018 -0.00020 0.00599 D14 -3.13689 -0.00003 -0.00002 -0.00001 -0.00003 -3.13692 D15 0.00249 -0.00010 0.00015 0.00183 0.00199 0.00447 D16 -3.13923 -0.00011 0.00013 0.00051 0.00064 -3.13859 D17 3.12970 0.00016 -0.00003 0.00027 0.00023 3.12993 D18 -0.01201 0.00015 -0.00006 -0.00105 -0.00111 -0.01313 D19 -3.05149 -0.00085 -0.00019 -0.00159 -0.00178 -3.05327 D20 0.08410 0.00012 -0.00143 -0.00025 -0.00168 0.08242 D21 0.10472 -0.00112 -0.00000 0.00000 -0.00000 0.10472 D22 -3.04288 -0.00014 -0.00123 0.00134 0.00010 -3.04278 D23 0.00133 0.00003 -0.00009 -0.00103 -0.00112 0.00021 D24 -3.13974 0.00002 -0.00008 -0.00065 -0.00073 -3.14047 D25 -3.14013 0.00004 -0.00007 0.00034 0.00027 -3.13986 D26 0.00198 0.00003 -0.00005 0.00072 0.00067 0.00265 D27 -0.00134 0.00002 -0.00002 -0.00036 -0.00038 -0.00172 D28 3.14025 0.00002 0.00003 0.00120 0.00123 3.14148 D29 3.13973 0.00003 -0.00004 -0.00074 -0.00078 3.13895 D30 -0.00187 0.00003 0.00002 0.00081 0.00083 -0.00103 D31 -0.00252 -0.00001 0.00008 0.00097 0.00104 -0.00148 D32 3.14057 -0.00003 0.00008 0.00080 0.00088 3.14145 D33 3.13907 -0.00000 0.00002 -0.00058 -0.00055 3.13852 D34 -0.00102 -0.00003 0.00003 -0.00075 -0.00072 -0.00174 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.005873 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-2.769899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000397 -0.008069 0.000153 2 6 0 0.000030 -0.003267 1.514844 3 6 0 1.189602 -0.004859 2.279331 4 6 0 1.131972 0.002364 3.682100 5 6 0 -0.089495 0.005844 4.344423 6 6 0 -1.269853 0.001814 3.596988 7 6 0 -1.219123 -0.003539 2.202397 8 1 0 -2.145555 -0.006774 1.633153 9 1 0 -2.233818 0.004341 4.099180 10 1 0 -0.125853 0.012487 5.430122 11 1 0 2.070912 0.003705 4.227271 12 6 0 2.528904 0.007092 1.644325 13 8 0 3.578354 -0.082649 2.257079 14 1 0 2.541534 0.099378 0.539425 15 1 0 0.498903 0.875510 -0.415698 16 1 0 0.508631 -0.888825 -0.409355 17 1 0 -1.025411 -0.014553 -0.379955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514698 0.000000 3 C 2.570772 1.414045 0.000000 4 C 3.851922 2.445061 1.403971 0.000000 5 C 4.345222 2.831010 2.429158 1.389483 0.000000 6 C 3.814559 2.438843 2.790195 2.403332 1.397112 7 C 2.517366 1.399666 2.409954 2.777985 2.421657 8 H 2.696627 2.148847 3.397178 3.865287 3.402724 9 H 4.668393 3.415982 3.877079 3.391534 2.158302 10 H 5.431475 3.917333 3.414412 2.153557 1.086328 11 H 4.706984 3.412604 2.138049 1.085736 2.163582 12 C 3.016103 2.532208 1.482263 2.470621 3.761189 13 O 4.230964 3.655355 2.390122 2.832437 4.221132 14 H 2.599949 2.724191 2.205869 3.445676 4.626994 15 H 1.096427 2.179017 2.918098 4.237347 4.874555 16 H 1.096233 2.178400 2.911039 4.233530 4.874073 17 H 1.093987 2.154512 3.460951 4.599443 4.816233 6 7 8 9 10 6 C 0.000000 7 C 1.395524 0.000000 8 H 2.150250 1.087348 0.000000 9 H 1.086937 2.151152 2.467632 0.000000 10 H 2.160840 3.407888 4.300760 2.492988 0.000000 11 H 3.399702 3.863224 4.950571 4.306636 2.504537 12 C 4.271239 3.789362 4.674493 5.358157 4.623854 13 O 5.030667 4.798441 5.758314 6.097725 4.878361 14 H 4.887216 4.113223 4.814177 5.956918 5.571483 15 H 4.471409 3.252501 3.459678 5.348909 5.942116 16 H 4.472922 3.254245 3.463315 5.352164 5.942594 17 H 3.984482 2.589631 2.303776 4.639317 5.879365 11 12 13 14 15 11 H 0.000000 12 C 2.623238 0.000000 13 O 2.482236 1.218551 0.000000 14 H 3.718985 1.108820 2.014564 0.000000 15 H 4.978797 3.019727 4.188655 2.384739 0.000000 16 H 4.973493 3.016914 4.145237 2.451412 1.764373 17 H 5.551044 4.090396 5.305963 3.685286 1.765509 16 17 16 H 0.000000 17 H 1.765928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4768643 1.5568483 0.9619397 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8848052177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000708 -0.000564 0.000169 Rot= 1.000000 0.000015 0.000095 -0.000007 Ang= 0.01 deg. 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) = -384.888400848 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008430 -0.000044553 0.000006926 2 6 -0.000014334 0.000043997 0.000029926 3 6 -0.000076396 0.001670894 0.000023396 4 6 -0.000009684 -0.000869889 0.000031660 5 6 -0.000007770 0.000006017 0.000002445 6 6 -0.000005454 0.000014339 -0.000006332 7 6 -0.000014128 0.000009866 0.000003664 8 1 -0.000008219 -0.000009247 0.000003164 9 1 -0.000004930 -0.000006035 -0.000002752 10 1 -0.000004823 0.000002092 -0.000000331 11 1 -0.000018358 0.000004860 -0.000013945 12 6 0.000094039 -0.001852147 -0.000057177 13 8 0.000041637 0.001028498 -0.000023562 14 1 0.000025704 -0.000016864 0.000007585 15 1 -0.000008711 0.000017290 0.000010051 16 1 0.000002827 0.000008195 -0.000015694 17 1 0.000000170 -0.000007314 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852147 RMS 0.000397720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125747 RMS 0.000170882 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 2 out of 61 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 2 1 3 4 DE= -2.35D-06 DEPred=-2.77D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-03 DXNew= 4.2426D-01 2.9287D-02 Trust test= 8.47D-01 RLast= 9.76D-03 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00543 0.01410 0.01491 0.01957 0.02104 Eigenvalues --- 0.02115 0.02134 0.02146 0.02156 0.02183 Eigenvalues --- 0.04511 0.06910 0.07130 0.15711 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16181 0.22000 0.22475 0.23630 0.24838 Eigenvalues --- 0.24992 0.26078 0.30882 0.32705 0.34063 Eigenvalues --- 0.34082 0.34355 0.35113 0.35159 0.35230 Eigenvalues --- 0.35284 0.37515 0.41063 0.41855 0.44559 Eigenvalues --- 0.45556 0.46121 0.46985 0.949991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.29132551D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17593 -0.17593 Iteration 1 RMS(Cart)= 0.00061116 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86237 -0.00000 0.00001 -0.00001 -0.00000 2.86236 R2 2.07195 0.00001 0.00002 0.00000 0.00002 2.07197 R3 2.07158 0.00000 -0.00003 0.00002 -0.00000 2.07158 R4 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 R5 2.67216 0.00002 -0.00001 0.00006 0.00005 2.67221 R6 2.64498 0.00002 -0.00001 0.00004 0.00003 2.64501 R7 2.65312 0.00003 -0.00002 0.00008 0.00005 2.65318 R8 2.80107 0.00017 -0.00020 0.00058 0.00038 2.80145 R9 2.62574 0.00002 -0.00000 0.00004 0.00004 2.62578 R10 2.05174 -0.00002 0.00001 -0.00006 -0.00005 2.05169 R11 2.64016 -0.00000 -0.00001 0.00000 -0.00001 2.64015 R12 2.05286 -0.00000 0.00000 -0.00000 -0.00000 2.05286 R13 2.63716 -0.00002 0.00001 -0.00005 -0.00004 2.63712 R14 2.05401 0.00000 -0.00000 0.00001 0.00001 2.05402 R15 2.05479 0.00001 -0.00000 0.00002 0.00001 2.05480 R16 2.30273 -0.00005 -0.00007 0.00001 -0.00006 2.30267 R17 2.09537 -0.00001 -0.00004 0.00001 -0.00003 2.09533 A1 1.95717 -0.00002 0.00008 -0.00021 -0.00013 1.95704 A2 1.95651 0.00003 -0.00007 0.00026 0.00018 1.95669 A3 1.92542 -0.00000 -0.00001 -0.00003 -0.00004 1.92538 A4 1.87025 0.00000 0.00002 0.00002 0.00004 1.87029 A5 1.87478 0.00000 -0.00003 -0.00001 -0.00004 1.87473 A6 1.87567 -0.00001 0.00002 -0.00003 -0.00001 1.87566 A7 2.14174 -0.00001 0.00005 -0.00009 -0.00003 2.14171 A8 2.08453 -0.00002 -0.00000 -0.00008 -0.00008 2.08445 A9 2.05690 0.00003 -0.00005 0.00017 0.00011 2.05701 A10 2.10092 -0.00005 0.00006 -0.00022 -0.00017 2.10075 A11 2.12763 -0.00000 0.00003 -0.00004 -0.00001 2.12762 A12 2.05453 0.00006 -0.00009 0.00027 0.00018 2.05470 A13 2.10872 0.00002 -0.00001 0.00008 0.00007 2.10879 A14 2.05579 -0.00001 0.00003 -0.00008 -0.00005 2.05574 A15 2.11867 -0.00000 -0.00002 -0.00001 -0.00002 2.11865 A16 2.08022 0.00001 -0.00002 0.00005 0.00003 2.08025 A17 2.10114 -0.00000 0.00001 -0.00000 0.00001 2.10115 A18 2.10182 -0.00001 0.00001 -0.00005 -0.00004 2.10178 A19 2.09894 -0.00001 0.00002 -0.00005 -0.00004 2.09890 A20 2.09681 0.00001 -0.00001 0.00006 0.00004 2.09685 A21 2.08744 -0.00000 -0.00000 -0.00000 -0.00000 2.08744 A22 2.12065 -0.00000 0.00001 -0.00002 -0.00001 2.12064 A23 2.07712 0.00001 -0.00002 0.00006 0.00004 2.07716 A24 2.08542 -0.00001 0.00000 -0.00004 -0.00004 2.08538 A25 2.16777 0.00014 -0.00041 0.00087 0.00045 2.16823 A26 2.02400 -0.00004 -0.00020 0.00003 -0.00018 2.02383 A27 2.09139 -0.00010 0.00062 -0.00090 -0.00028 2.09111 D1 -1.06122 -0.00001 -0.00026 -0.00149 -0.00175 -1.06297 D2 2.08576 -0.00002 -0.00057 -0.00092 -0.00149 2.08427 D3 1.04350 -0.00001 -0.00023 -0.00142 -0.00165 1.04185 D4 -2.09271 -0.00001 -0.00054 -0.00086 -0.00139 -2.09410 D5 3.13307 -0.00000 -0.00026 -0.00131 -0.00157 3.13150 D6 -0.00313 -0.00000 -0.00057 -0.00074 -0.00132 -0.00445 D7 3.13946 0.00013 -0.00053 0.00065 0.00011 3.13957 D8 0.01469 -0.00018 -0.00021 0.00035 0.00014 0.01483 D9 -0.00744 0.00014 -0.00023 0.00009 -0.00014 -0.00758 D10 -3.13221 -0.00017 0.00009 -0.00021 -0.00012 -3.13232 D11 -3.14072 -0.00004 0.00026 -0.00023 0.00003 -3.14070 D12 -0.00046 -0.00002 0.00029 -0.00020 0.00009 -0.00036 D13 0.00599 -0.00005 -0.00003 0.00031 0.00027 0.00627 D14 -3.13692 -0.00003 -0.00001 0.00034 0.00034 -3.13659 D15 0.00447 -0.00015 0.00035 -0.00045 -0.00010 0.00438 D16 -3.13859 -0.00012 0.00011 0.00001 0.00012 -3.13847 D17 3.12993 0.00015 0.00004 -0.00016 -0.00012 3.12981 D18 -0.01313 0.00018 -0.00020 0.00029 0.00009 -0.01303 D19 -3.05327 -0.00082 -0.00031 0.00028 -0.00003 -3.05329 D20 0.08242 0.00014 -0.00029 -0.00002 -0.00032 0.08210 D21 0.10472 -0.00113 -0.00000 0.00000 -0.00000 0.10472 D22 -3.04278 -0.00017 0.00002 -0.00031 -0.00029 -3.04307 D23 0.00021 0.00006 -0.00020 0.00040 0.00021 0.00041 D24 -3.14047 0.00004 -0.00013 0.00024 0.00011 -3.14035 D25 -3.13986 0.00003 0.00005 -0.00006 -0.00002 -3.13988 D26 0.00265 0.00001 0.00012 -0.00023 -0.00011 0.00254 D27 -0.00172 0.00003 -0.00007 -0.00001 -0.00007 -0.00180 D28 3.14148 -0.00002 0.00022 -0.00045 -0.00024 3.14124 D29 3.13895 0.00005 -0.00014 0.00015 0.00002 3.13897 D30 -0.00103 0.00000 0.00015 -0.00029 -0.00014 -0.00118 D31 -0.00148 -0.00003 0.00018 -0.00035 -0.00017 -0.00165 D32 3.14145 -0.00006 0.00015 -0.00039 -0.00023 3.14121 D33 3.13852 0.00001 -0.00010 0.00009 -0.00001 3.13851 D34 -0.00174 -0.00001 -0.00013 0.00005 -0.00007 -0.00182 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002497 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.643121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000431 -0.007984 0.000258 2 6 0 0.000073 -0.003121 1.514946 3 6 0 1.189696 -0.004940 2.279400 4 6 0 1.131884 0.002215 3.682191 5 6 0 -0.089640 0.005965 4.344451 6 6 0 -1.269972 0.002026 3.596982 7 6 0 -1.219145 -0.003415 2.202416 8 1 0 -2.145563 -0.006798 1.633137 9 1 0 -2.233977 0.004542 4.099106 10 1 0 -0.126074 0.012660 5.430147 11 1 0 2.070756 0.003494 4.227424 12 6 0 2.529151 0.006870 1.644243 13 8 0 3.578870 -0.083004 2.256450 14 1 0 2.541535 0.098928 0.539339 15 1 0 0.497612 0.876394 -0.415507 16 1 0 0.509883 -0.887959 -0.409406 17 1 0 -1.025388 -0.015874 -0.379795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514696 0.000000 3 C 2.570768 1.414071 0.000000 4 C 3.851872 2.444990 1.404000 0.000000 5 C 4.345150 2.830942 2.429250 1.389505 0.000000 6 C 3.814505 2.438835 2.790347 2.403366 1.397107 7 C 2.517318 1.399681 2.410071 2.777967 2.421608 8 H 2.696588 2.148892 3.397295 3.865276 3.402677 9 H 4.668328 3.415980 3.877235 3.391584 2.158327 10 H 5.431402 3.917265 3.414494 2.153583 1.086328 11 H 4.706943 3.412523 2.138022 1.085708 2.163565 12 C 3.016179 2.532401 1.482466 2.470953 3.761541 13 O 4.230988 3.655681 2.390560 2.833327 4.222041 14 H 2.599855 2.724198 2.205917 3.445865 4.627160 15 H 1.096437 2.178931 2.918605 4.237643 4.874394 16 H 1.096231 2.178526 2.910592 4.233256 4.874186 17 H 1.093987 2.154478 3.460929 4.599334 4.816078 6 7 8 9 10 6 C 0.000000 7 C 1.395503 0.000000 8 H 2.150215 1.087354 0.000000 9 H 1.086941 2.151134 2.467579 0.000000 10 H 2.160812 3.407831 4.300698 2.492989 0.000000 11 H 3.399695 3.863180 4.950533 4.306645 2.504534 12 C 4.271598 3.789642 4.674748 5.358521 4.624211 13 O 5.031454 4.798980 5.758773 6.098544 4.879356 14 H 4.887347 4.113273 4.814194 5.957043 5.571677 15 H 4.470899 3.251898 3.458807 5.348217 5.941944 16 H 4.473377 3.254777 3.464076 5.352757 5.942722 17 H 3.984331 2.589500 2.303643 4.639143 5.879201 11 12 13 14 15 11 H 0.000000 12 C 2.623540 0.000000 13 O 2.483269 1.218518 0.000000 14 H 3.719235 1.108802 2.014358 0.000000 15 H 4.979312 3.020893 4.189744 2.386169 0.000000 16 H 4.973048 3.015897 4.144083 2.449831 1.764407 17 H 5.550941 4.090476 5.305986 3.685231 1.765488 16 17 16 H 0.000000 17 H 1.765918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4771055 1.5564334 0.9618178 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8707824008 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000028 0.000092 -0.000041 Rot= 1.000000 -0.000003 -0.000016 0.000041 Ang= -0.01 deg. 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) = -384.888401059 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001448 -0.000025924 -0.000002401 2 6 0.000004664 -0.000002719 0.000007700 3 6 -0.000023248 0.001684356 0.000046411 4 6 0.000001023 -0.000846857 -0.000001333 5 6 0.000003479 -0.000000195 0.000001320 6 6 -0.000000254 0.000006300 0.000001687 7 6 0.000000132 0.000015823 -0.000004753 8 1 0.000000935 -0.000002408 -0.000000902 9 1 -0.000000248 -0.000002347 -0.000000479 10 1 0.000000878 0.000000877 -0.000000106 11 1 0.000001548 -0.000001193 0.000003725 12 6 -0.000002783 -0.001876071 -0.000107789 13 8 0.000011485 0.001033184 0.000067969 14 1 0.000002289 -0.000001081 -0.000007792 15 1 -0.000003053 0.000012457 0.000003479 16 1 0.000002079 0.000011785 -0.000004922 17 1 -0.000000374 -0.000005988 -0.000001814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876071 RMS 0.000400049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136163 RMS 0.000169571 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 2 out of 61 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 2 1 3 4 5 DE= -2.11D-07 DEPred=-1.64D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 3.94D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00329 0.01443 0.01489 0.01977 0.02096 Eigenvalues --- 0.02114 0.02136 0.02139 0.02157 0.02183 Eigenvalues --- 0.04501 0.06912 0.07079 0.15595 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16090 0.21998 0.22479 0.23578 0.24917 Eigenvalues --- 0.24991 0.26747 0.30885 0.32779 0.33931 Eigenvalues --- 0.34082 0.34354 0.35108 0.35158 0.35217 Eigenvalues --- 0.35230 0.37822 0.41508 0.42639 0.44573 Eigenvalues --- 0.45590 0.46349 0.47396 0.941041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.26961705D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46724 -1.41199 -0.05525 Iteration 1 RMS(Cart)= 0.00093146 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86236 0.00001 -0.00000 0.00003 0.00003 2.86239 R2 2.07197 0.00001 0.00003 0.00001 0.00004 2.07201 R3 2.07158 -0.00001 -0.00002 -0.00002 -0.00004 2.07154 R4 2.06734 0.00000 -0.00000 0.00001 0.00001 2.06734 R5 2.67221 -0.00001 0.00007 -0.00007 -0.00001 2.67220 R6 2.64501 -0.00000 0.00004 -0.00004 -0.00000 2.64501 R7 2.65318 -0.00000 0.00007 -0.00007 -0.00000 2.65317 R8 2.80145 0.00002 0.00050 -0.00033 0.00017 2.80162 R9 2.62578 -0.00000 0.00006 -0.00006 -0.00000 2.62578 R10 2.05169 0.00000 -0.00007 0.00008 0.00000 2.05170 R11 2.64015 0.00000 -0.00001 0.00002 0.00000 2.64015 R12 2.05286 -0.00000 -0.00000 -0.00000 -0.00000 2.05286 R13 2.63712 0.00000 -0.00006 0.00006 0.00000 2.63712 R14 2.05402 -0.00000 0.00001 -0.00001 0.00000 2.05402 R15 2.05480 -0.00000 0.00002 -0.00002 0.00000 2.05480 R16 2.30267 -0.00003 -0.00011 0.00003 -0.00009 2.30258 R17 2.09533 0.00001 -0.00006 0.00008 0.00002 2.09535 A1 1.95704 -0.00001 -0.00017 -0.00000 -0.00017 1.95687 A2 1.95669 0.00001 0.00025 -0.00005 0.00020 1.95689 A3 1.92538 0.00000 -0.00007 0.00006 -0.00000 1.92538 A4 1.87029 -0.00000 0.00007 -0.00005 0.00002 1.87031 A5 1.87473 0.00000 -0.00008 0.00003 -0.00005 1.87469 A6 1.87566 -0.00000 -0.00001 0.00001 -0.00000 1.87565 A7 2.14171 0.00000 -0.00003 0.00005 0.00001 2.14172 A8 2.08445 -0.00000 -0.00012 0.00009 -0.00003 2.08442 A9 2.05701 -0.00000 0.00015 -0.00013 0.00002 2.05703 A10 2.10075 0.00000 -0.00023 0.00020 -0.00003 2.10072 A11 2.12762 -0.00001 -0.00000 -0.00003 -0.00003 2.12759 A12 2.05470 0.00001 0.00023 -0.00017 0.00006 2.05476 A13 2.10879 -0.00000 0.00010 -0.00007 0.00003 2.10882 A14 2.05574 0.00000 -0.00006 0.00007 0.00001 2.05575 A15 2.11865 -0.00000 -0.00004 -0.00000 -0.00004 2.11861 A16 2.08025 -0.00000 0.00003 -0.00004 -0.00001 2.08024 A17 2.10115 -0.00000 0.00002 -0.00002 -0.00000 2.10115 A18 2.10178 0.00000 -0.00005 0.00006 0.00001 2.10179 A19 2.09890 0.00000 -0.00005 0.00004 -0.00001 2.09889 A20 2.09685 0.00000 0.00006 -0.00005 0.00001 2.09686 A21 2.08744 -0.00000 -0.00001 0.00000 -0.00000 2.08743 A22 2.12064 -0.00000 -0.00000 0.00000 -0.00000 2.12064 A23 2.07716 -0.00000 0.00006 -0.00006 -0.00000 2.07716 A24 2.08538 0.00000 -0.00005 0.00005 0.00000 2.08539 A25 2.16823 0.00001 0.00053 -0.00041 0.00012 2.16835 A26 2.02383 -0.00000 -0.00032 0.00020 -0.00012 2.02371 A27 2.09111 -0.00001 -0.00021 0.00021 -0.00000 2.09111 D1 -1.06297 -0.00000 -0.00264 0.00016 -0.00249 -1.06545 D2 2.08427 -0.00002 -0.00236 -0.00040 -0.00276 2.08151 D3 1.04185 -0.00000 -0.00250 0.00006 -0.00244 1.03941 D4 -2.09410 -0.00001 -0.00221 -0.00050 -0.00271 -2.09682 D5 3.13150 0.00000 -0.00239 0.00008 -0.00231 3.12919 D6 -0.00445 -0.00001 -0.00211 -0.00048 -0.00259 -0.00703 D7 3.13957 0.00013 -0.00000 -0.00006 -0.00006 3.13952 D8 0.01483 -0.00018 0.00014 -0.00018 -0.00004 0.01479 D9 -0.00758 0.00014 -0.00028 0.00049 0.00021 -0.00737 D10 -3.13232 -0.00017 -0.00014 0.00037 0.00023 -3.13210 D11 -3.14070 -0.00004 0.00012 0.00008 0.00020 -3.14050 D12 -0.00036 -0.00002 0.00023 0.00009 0.00031 -0.00005 D13 0.00627 -0.00006 0.00039 -0.00045 -0.00006 0.00621 D14 -3.13659 -0.00003 0.00049 -0.00044 0.00005 -3.13653 D15 0.00438 -0.00015 -0.00003 -0.00020 -0.00023 0.00415 D16 -3.13847 -0.00012 0.00021 -0.00031 -0.00010 -3.13857 D17 3.12981 0.00015 -0.00017 -0.00008 -0.00024 3.12957 D18 -0.01303 0.00017 0.00007 -0.00019 -0.00012 -0.01315 D19 -3.05329 -0.00083 -0.00014 0.00012 -0.00002 -3.05331 D20 0.08210 0.00015 -0.00056 0.00052 -0.00004 0.08206 D21 0.10472 -0.00114 -0.00000 0.00000 -0.00000 0.10472 D22 -3.04307 -0.00015 -0.00042 0.00039 -0.00003 -3.04309 D23 0.00041 0.00006 0.00024 -0.00015 0.00009 0.00050 D24 -3.14035 0.00004 0.00013 -0.00002 0.00011 -3.14024 D25 -3.13988 0.00003 -0.00001 -0.00004 -0.00005 -3.13993 D26 0.00254 0.00002 -0.00012 0.00010 -0.00002 0.00251 D27 -0.00180 0.00003 -0.00013 0.00020 0.00007 -0.00173 D28 3.14124 -0.00001 -0.00028 0.00018 -0.00009 3.14115 D29 3.13897 0.00005 -0.00002 0.00006 0.00004 3.13901 D30 -0.00118 0.00001 -0.00016 0.00005 -0.00012 -0.00129 D31 -0.00165 -0.00003 -0.00019 0.00011 -0.00008 -0.00173 D32 3.14121 -0.00005 -0.00029 0.00010 -0.00019 3.14102 D33 3.13851 0.00001 -0.00005 0.00012 0.00008 3.13859 D34 -0.00182 -0.00001 -0.00015 0.00011 -0.00003 -0.00185 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004303 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-6.271545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000452 -0.007978 0.000279 2 6 0 0.000101 -0.003233 1.514983 3 6 0 1.189715 -0.005181 2.279444 4 6 0 1.131849 0.001939 3.682232 5 6 0 -0.089680 0.006051 4.344476 6 6 0 -1.269999 0.002411 3.596984 7 6 0 -1.219136 -0.003176 2.202417 8 1 0 -2.145538 -0.006506 1.633111 9 1 0 -2.234018 0.005125 4.099079 10 1 0 -0.126123 0.012819 5.430171 11 1 0 2.070697 0.003021 4.227513 12 6 0 2.529236 0.006549 1.644219 13 8 0 3.578999 -0.083406 2.256248 14 1 0 2.541468 0.098617 0.539302 15 1 0 0.495523 0.877717 -0.415261 16 1 0 0.511942 -0.886618 -0.409655 17 1 0 -1.025356 -0.018151 -0.379759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514712 0.000000 3 C 2.570787 1.414067 0.000000 4 C 3.851875 2.444964 1.403999 0.000000 5 C 4.345155 2.830932 2.429267 1.389503 0.000000 6 C 3.814504 2.438834 2.790369 2.403360 1.397108 7 C 2.517307 1.399680 2.410083 2.777951 2.421605 8 H 2.696556 2.148890 3.397301 3.865260 3.402676 9 H 4.668318 3.415979 3.877258 3.391583 2.158334 10 H 5.431407 3.917255 3.414504 2.153579 1.086327 11 H 4.706968 3.412510 2.138030 1.085711 2.163543 12 C 3.016207 2.532454 1.482554 2.471075 3.761664 13 O 4.230968 3.655737 2.390677 2.833595 4.222311 14 H 2.599745 2.724128 2.205924 3.445922 4.627187 15 H 1.096460 2.178843 2.919391 4.238083 4.874152 16 H 1.096210 2.178665 2.909907 4.232890 4.874481 17 H 1.093990 2.154491 3.460934 4.599316 4.816064 6 7 8 9 10 6 C 0.000000 7 C 1.395505 0.000000 8 H 2.150219 1.087355 0.000000 9 H 1.086941 2.151135 2.467582 0.000000 10 H 2.160818 3.407833 4.300706 2.493008 0.000000 11 H 3.399679 3.863166 4.950520 4.306631 2.504496 12 C 4.271709 3.789720 4.674806 5.358632 4.624328 13 O 5.031672 4.799108 5.758866 6.098774 4.879650 14 H 4.887325 4.113205 4.814093 5.957014 5.571714 15 H 4.470049 3.250888 3.457294 5.347063 5.941680 16 H 4.474242 3.255768 3.465500 5.353895 5.943036 17 H 3.984314 2.589481 2.303604 4.639117 5.879190 11 12 13 14 15 11 H 0.000000 12 C 2.623677 0.000000 13 O 2.483613 1.218472 0.000000 14 H 3.719363 1.108813 2.014325 0.000000 15 H 4.980122 3.022644 4.191484 2.388321 0.000000 16 H 4.972374 3.014237 4.142346 2.447486 1.764420 17 H 5.550942 4.090504 5.305929 3.685179 1.765478 16 17 16 H 0.000000 17 H 1.765903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4771620 1.5563224 0.9617831 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8671350421 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000006 -0.000024 -0.000008 Rot= 1.000000 0.000004 -0.000005 0.000053 Ang= 0.01 deg. 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) = -384.888401149 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000751 -0.000010393 -0.000000977 2 6 0.000005105 0.000002348 -0.000007029 3 6 0.000010644 0.001676805 0.000041452 4 6 0.000016623 -0.000834138 -0.000002909 5 6 -0.000000821 0.000000350 -0.000000987 6 6 -0.000000353 -0.000001626 0.000000689 7 6 0.000001203 0.000004671 0.000000146 8 1 0.000001291 0.000000464 -0.000000507 9 1 0.000000460 0.000001346 -0.000000048 10 1 0.000000523 -0.000001368 -0.000000205 11 1 0.000003229 -0.000001537 0.000002444 12 6 -0.000091146 -0.001879466 -0.000142454 13 8 0.000048274 0.001030924 0.000113304 14 1 0.000002987 0.000002879 -0.000005274 15 1 0.000000501 0.000005391 0.000000545 16 1 0.000002010 0.000007148 0.000001430 17 1 0.000000222 -0.000003799 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879466 RMS 0.000399729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137849 RMS 0.000169800 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 2 out of 61 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 2 1 3 4 5 6 DE= -9.03D-08 DEPred=-6.27D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.31D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 -1 0 Eigenvalues --- 0.00170 0.01442 0.01491 0.02007 0.02098 Eigenvalues --- 0.02121 0.02142 0.02151 0.02158 0.02183 Eigenvalues --- 0.04526 0.06934 0.07084 0.15756 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16043 Eigenvalues --- 0.16444 0.22009 0.22501 0.23554 0.24918 Eigenvalues --- 0.25027 0.26818 0.30917 0.32853 0.33925 Eigenvalues --- 0.34082 0.34356 0.35114 0.35160 0.35230 Eigenvalues --- 0.35310 0.39477 0.41609 0.44138 0.44689 Eigenvalues --- 0.45737 0.46494 0.47842 0.980571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.03768304D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.79026 -0.79026 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073530 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00000 0.00002 -0.00002 0.00000 2.86239 R2 2.07201 0.00000 0.00003 0.00000 0.00004 2.07205 R3 2.07154 -0.00001 -0.00003 -0.00001 -0.00004 2.07150 R4 2.06734 -0.00000 0.00000 -0.00000 0.00000 2.06734 R5 2.67220 -0.00001 -0.00001 -0.00001 -0.00001 2.67218 R6 2.64501 -0.00000 -0.00000 0.00000 0.00000 2.64501 R7 2.65317 -0.00001 -0.00000 -0.00002 -0.00002 2.65315 R8 2.80162 -0.00003 0.00013 -0.00014 -0.00000 2.80162 R9 2.62578 -0.00000 -0.00000 0.00001 0.00000 2.62578 R10 2.05170 0.00000 0.00000 0.00000 0.00001 2.05170 R11 2.64015 0.00000 0.00000 0.00000 0.00000 2.64015 R12 2.05286 -0.00000 -0.00000 -0.00000 -0.00000 2.05286 R13 2.63712 0.00000 0.00000 0.00000 0.00000 2.63712 R14 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R15 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R16 2.30258 0.00002 -0.00007 0.00006 -0.00001 2.30256 R17 2.09535 0.00001 0.00002 0.00000 0.00002 2.09537 A1 1.95687 -0.00000 -0.00013 0.00003 -0.00011 1.95676 A2 1.95689 0.00000 0.00016 -0.00006 0.00010 1.95699 A3 1.92538 0.00000 -0.00000 -0.00000 -0.00001 1.92537 A4 1.87031 -0.00000 0.00001 -0.00001 0.00001 1.87031 A5 1.87469 0.00000 -0.00004 0.00003 -0.00001 1.87468 A6 1.87565 0.00000 -0.00000 0.00001 0.00001 1.87567 A7 2.14172 0.00000 0.00001 -0.00000 0.00001 2.14173 A8 2.08442 0.00001 -0.00003 0.00003 0.00000 2.08442 A9 2.05703 -0.00001 0.00002 -0.00003 -0.00001 2.05702 A10 2.10072 0.00002 -0.00002 0.00004 0.00002 2.10074 A11 2.12759 -0.00000 -0.00002 0.00002 -0.00001 2.12758 A12 2.05476 -0.00001 0.00005 -0.00006 -0.00001 2.05475 A13 2.10882 -0.00001 0.00002 -0.00003 -0.00001 2.10881 A14 2.05575 0.00000 0.00001 0.00000 0.00001 2.05576 A15 2.11861 0.00000 -0.00003 0.00003 -0.00000 2.11861 A16 2.08024 -0.00000 -0.00001 0.00000 -0.00000 2.08024 A17 2.10115 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A18 2.10179 0.00000 0.00001 -0.00000 0.00000 2.10180 A19 2.09889 0.00000 -0.00001 0.00001 -0.00000 2.09889 A20 2.09686 -0.00000 0.00001 -0.00001 0.00000 2.09686 A21 2.08743 -0.00000 -0.00000 0.00000 -0.00000 2.08743 A22 2.12064 -0.00000 -0.00000 0.00000 -0.00000 2.12064 A23 2.07716 -0.00000 -0.00000 0.00000 0.00000 2.07716 A24 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A25 2.16835 -0.00002 0.00010 -0.00013 -0.00003 2.16832 A26 2.02371 0.00001 -0.00009 0.00009 -0.00001 2.02370 A27 2.09111 0.00001 -0.00000 0.00004 0.00004 2.09115 D1 -1.06545 0.00000 -0.00196 -0.00006 -0.00203 -1.06748 D2 2.08151 -0.00001 -0.00218 0.00007 -0.00211 2.07940 D3 1.03941 0.00000 -0.00193 -0.00010 -0.00203 1.03738 D4 -2.09682 -0.00001 -0.00214 0.00004 -0.00210 -2.09892 D5 3.12919 0.00000 -0.00183 -0.00012 -0.00194 3.12724 D6 -0.00703 -0.00001 -0.00204 0.00002 -0.00202 -0.00906 D7 3.13952 0.00013 -0.00005 -0.00004 -0.00008 3.13943 D8 0.01479 -0.00018 -0.00003 0.00009 0.00005 0.01484 D9 -0.00737 0.00014 0.00017 -0.00017 -0.00001 -0.00737 D10 -3.13210 -0.00017 0.00018 -0.00005 0.00013 -3.13197 D11 -3.14050 -0.00004 0.00016 -0.00006 0.00010 -3.14040 D12 -0.00005 -0.00003 0.00025 -0.00011 0.00014 0.00009 D13 0.00621 -0.00005 -0.00005 0.00007 0.00002 0.00623 D14 -3.13653 -0.00003 0.00004 0.00002 0.00006 -3.13647 D15 0.00415 -0.00014 -0.00018 0.00018 -0.00000 0.00414 D16 -3.13857 -0.00012 -0.00008 0.00006 -0.00002 -3.13859 D17 3.12957 0.00015 -0.00019 0.00006 -0.00014 3.12943 D18 -0.01315 0.00017 -0.00009 -0.00006 -0.00015 -0.01330 D19 -3.05331 -0.00084 -0.00001 -0.00012 -0.00013 -3.05344 D20 0.08206 0.00015 -0.00003 -0.00001 -0.00005 0.08202 D21 0.10472 -0.00114 -0.00000 0.00000 -0.00000 0.10472 D22 -3.04309 -0.00015 -0.00002 0.00011 0.00009 -3.04300 D23 0.00050 0.00006 0.00007 -0.00007 -0.00000 0.00050 D24 -3.14024 0.00004 0.00009 -0.00010 -0.00002 -3.14026 D25 -3.13993 0.00004 -0.00004 0.00005 0.00001 -3.13991 D26 0.00251 0.00002 -0.00002 0.00002 0.00000 0.00251 D27 -0.00173 0.00003 0.00005 -0.00004 0.00002 -0.00171 D28 3.14115 -0.00001 -0.00007 0.00008 0.00000 3.14115 D29 3.13901 0.00005 0.00003 -0.00000 0.00003 3.13904 D30 -0.00129 0.00001 -0.00009 0.00011 0.00002 -0.00128 D31 -0.00173 -0.00003 -0.00006 0.00003 -0.00003 -0.00175 D32 3.14102 -0.00005 -0.00015 0.00009 -0.00007 3.14095 D33 3.13859 0.00001 0.00006 -0.00008 -0.00002 3.13857 D34 -0.00185 -0.00001 -0.00003 -0.00003 -0.00005 -0.00191 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003439 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-2.412239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000458 -0.007952 0.000275 2 6 0 0.000103 -0.003269 1.514979 3 6 0 1.189704 -0.005401 2.279446 4 6 0 1.131856 0.001769 3.682224 5 6 0 -0.089672 0.006117 4.344472 6 6 0 -1.269994 0.002666 3.596982 7 6 0 -1.219135 -0.002989 2.202415 8 1 0 -2.145536 -0.006233 1.633110 9 1 0 -2.234012 0.005570 4.099079 10 1 0 -0.126106 0.012907 5.430167 11 1 0 2.070707 0.002685 4.227508 12 6 0 2.529225 0.006252 1.644223 13 8 0 3.578960 -0.083727 2.256282 14 1 0 2.541453 0.098371 0.539300 15 1 0 0.493873 0.878754 -0.415129 16 1 0 0.513581 -0.885551 -0.409794 17 1 0 -1.025334 -0.019971 -0.379756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514712 0.000000 3 C 2.570785 1.414059 0.000000 4 C 3.851871 2.444962 1.403989 0.000000 5 C 4.345155 2.830933 2.429253 1.389505 0.000000 6 C 3.814507 2.438835 2.790355 2.403362 1.397108 7 C 2.517310 1.399681 2.410071 2.777952 2.421607 8 H 2.696562 2.148891 3.397290 3.865260 3.402678 9 H 4.668322 3.415980 3.877243 3.391585 2.158335 10 H 5.431407 3.917255 3.414489 2.153578 1.086327 11 H 4.706968 3.412513 2.138031 1.085715 2.163546 12 C 3.016195 2.532440 1.482552 2.471054 3.761645 13 O 4.230956 3.655710 2.390652 2.833538 4.222259 14 H 2.599714 2.724104 2.205925 3.445906 4.627167 15 H 1.096479 2.178782 2.920042 4.238447 4.873995 16 H 1.096190 2.178723 2.909264 4.232518 4.874631 17 H 1.093990 2.154488 3.460918 4.599307 4.816064 6 7 8 9 10 6 C 0.000000 7 C 1.395506 0.000000 8 H 2.150221 1.087354 0.000000 9 H 1.086941 2.151136 2.467584 0.000000 10 H 2.160821 3.407836 4.300710 2.493014 0.000000 11 H 3.399683 3.863171 4.950524 4.306635 2.504492 12 C 4.271691 3.789705 4.674791 5.358614 4.624306 13 O 5.031629 4.799076 5.758837 6.098731 4.879590 14 H 4.887301 4.113180 4.814066 5.956988 5.571693 15 H 4.469429 3.250139 3.456149 5.346203 5.941511 16 H 4.474855 3.256509 3.466636 5.354745 5.943195 17 H 3.984321 2.589489 2.303621 4.639129 5.879192 11 12 13 14 15 11 H 0.000000 12 C 2.623665 0.000000 13 O 2.483551 1.218465 0.000000 14 H 3.719360 1.108823 2.014350 0.000000 15 H 4.980761 3.024045 4.192919 2.390088 0.000000 16 H 4.971737 3.012825 4.140945 2.445638 1.764423 17 H 5.550933 4.090484 5.305872 3.685192 1.765488 16 17 16 H 0.000000 17 H 1.765896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4771577 1.5563471 0.9617912 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8682816588 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000004 -0.000009 0.000002 Rot= 1.000000 0.000003 0.000001 0.000043 Ang= 0.00 deg. 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) = -384.888401177 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000841 0.000000587 -0.000000141 2 6 -0.000001268 -0.000006839 -0.000005439 3 6 0.000015976 0.001684955 0.000033878 4 6 0.000013322 -0.000837833 0.000006830 5 6 -0.000000495 -0.000000127 -0.000001616 6 6 0.000000483 -0.000000012 0.000000323 7 6 0.000001675 0.000002371 0.000000132 8 1 0.000000633 0.000001229 -0.000000617 9 1 0.000000398 0.000000155 0.000000053 10 1 -0.000000160 -0.000000699 0.000000101 11 1 0.000001021 -0.000000376 0.000000133 12 6 -0.000100338 -0.001873690 -0.000146368 13 8 0.000060226 0.001027931 0.000111487 14 1 0.000006231 0.000001078 0.000000073 15 1 0.000001282 0.000000462 -0.000000499 16 1 0.000001118 0.000001737 0.000001679 17 1 0.000000737 -0.000000929 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873690 RMS 0.000399944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135624 RMS 0.000169446 Search for a local minimum. Step number 7 out of a maximum of 88 on scan point 2 out of 61 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 2 1 3 4 5 6 7 DE= -2.81D-08 DEPred=-2.41D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.01D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 -1 0 Eigenvalues --- 0.00151 0.01459 0.01489 0.02015 0.02102 Eigenvalues --- 0.02124 0.02143 0.02147 0.02161 0.02184 Eigenvalues --- 0.04521 0.06937 0.07097 0.15862 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16057 Eigenvalues --- 0.17015 0.22010 0.22528 0.23606 0.24926 Eigenvalues --- 0.25076 0.26361 0.30928 0.32922 0.33932 Eigenvalues --- 0.34082 0.34357 0.35114 0.35160 0.35230 Eigenvalues --- 0.35334 0.38807 0.41531 0.42754 0.44580 Eigenvalues --- 0.45606 0.46311 0.47367 1.000951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.42718369D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.20816 -0.20816 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015286 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00000 0.00000 -0.00000 -0.00000 2.86239 R2 2.07205 0.00000 0.00001 0.00000 0.00001 2.07205 R3 2.07150 -0.00000 -0.00001 -0.00000 -0.00001 2.07149 R4 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 R5 2.67218 -0.00000 -0.00000 0.00000 -0.00000 2.67218 R6 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R7 2.65315 -0.00000 -0.00000 0.00000 0.00000 2.65315 R8 2.80162 -0.00002 -0.00000 -0.00005 -0.00005 2.80157 R9 2.62578 -0.00000 0.00000 -0.00000 -0.00000 2.62578 R10 2.05170 0.00000 0.00000 -0.00000 0.00000 2.05170 R11 2.64015 0.00000 0.00000 -0.00000 -0.00000 2.64015 R12 2.05286 0.00000 -0.00000 0.00000 0.00000 2.05286 R13 2.63712 0.00000 0.00000 0.00000 0.00000 2.63713 R14 2.05402 -0.00000 -0.00000 -0.00000 -0.00000 2.05402 R15 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R16 2.30256 0.00003 -0.00000 0.00003 0.00003 2.30259 R17 2.09537 0.00000 0.00000 -0.00001 -0.00000 2.09537 A1 1.95676 0.00000 -0.00002 0.00001 -0.00001 1.95675 A2 1.95699 -0.00000 0.00002 -0.00002 0.00000 1.95700 A3 1.92537 0.00000 -0.00000 0.00001 0.00000 1.92538 A4 1.87031 -0.00000 0.00000 -0.00001 -0.00000 1.87031 A5 1.87468 0.00000 -0.00000 0.00001 0.00001 1.87468 A6 1.87567 0.00000 0.00000 0.00000 0.00001 1.87567 A7 2.14173 0.00000 0.00000 -0.00001 -0.00000 2.14172 A8 2.08442 0.00001 0.00000 0.00001 0.00001 2.08444 A9 2.05702 -0.00001 -0.00000 -0.00001 -0.00001 2.05702 A10 2.10074 0.00001 0.00000 0.00001 0.00002 2.10075 A11 2.12758 -0.00000 -0.00000 0.00000 -0.00000 2.12758 A12 2.05475 -0.00001 -0.00000 -0.00001 -0.00002 2.05474 A13 2.10881 -0.00001 -0.00000 -0.00001 -0.00001 2.10880 A14 2.05576 0.00000 0.00000 -0.00000 0.00000 2.05576 A15 2.11861 0.00000 -0.00000 0.00001 0.00001 2.11862 A16 2.08024 -0.00000 -0.00000 0.00000 0.00000 2.08024 A17 2.10114 -0.00000 -0.00000 0.00000 -0.00000 2.10114 A18 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A19 2.09889 0.00000 -0.00000 0.00000 0.00000 2.09889 A20 2.09686 -0.00000 0.00000 -0.00001 -0.00001 2.09686 A21 2.08743 -0.00000 -0.00000 0.00000 0.00000 2.08743 A22 2.12064 -0.00000 -0.00000 -0.00000 -0.00000 2.12064 A23 2.07716 -0.00000 0.00000 -0.00000 -0.00000 2.07716 A24 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A25 2.16832 -0.00001 -0.00001 -0.00002 -0.00003 2.16829 A26 2.02370 0.00001 -0.00000 0.00005 0.00005 2.02374 A27 2.09115 0.00000 0.00001 -0.00003 -0.00002 2.09113 D1 -1.06748 0.00001 -0.00042 0.00005 -0.00037 -1.06785 D2 2.07940 -0.00001 -0.00044 -0.00003 -0.00047 2.07894 D3 1.03738 0.00000 -0.00042 0.00004 -0.00038 1.03700 D4 -2.09892 -0.00001 -0.00044 -0.00004 -0.00048 -2.09940 D5 3.12724 0.00000 -0.00040 0.00003 -0.00037 3.12687 D6 -0.00906 -0.00001 -0.00042 -0.00005 -0.00047 -0.00952 D7 3.13943 0.00013 -0.00002 -0.00000 -0.00002 3.13941 D8 0.01484 -0.00018 0.00001 -0.00001 0.00001 0.01485 D9 -0.00737 0.00014 -0.00000 0.00007 0.00007 -0.00730 D10 -3.13197 -0.00017 0.00003 0.00007 0.00010 -3.13187 D11 -3.14040 -0.00004 0.00002 0.00001 0.00003 -3.14037 D12 0.00009 -0.00003 0.00003 0.00001 0.00004 0.00012 D13 0.00623 -0.00006 0.00000 -0.00007 -0.00006 0.00617 D14 -3.13647 -0.00004 0.00001 -0.00006 -0.00005 -3.13652 D15 0.00414 -0.00014 -0.00000 -0.00003 -0.00003 0.00411 D16 -3.13859 -0.00012 -0.00000 -0.00002 -0.00002 -3.13861 D17 3.12943 0.00015 -0.00003 -0.00003 -0.00006 3.12937 D18 -0.01330 0.00017 -0.00003 -0.00002 -0.00005 -0.01335 D19 -3.05344 -0.00084 -0.00003 0.00000 -0.00003 -3.05347 D20 0.08202 0.00015 -0.00001 0.00003 0.00002 0.08204 D21 0.10472 -0.00114 -0.00000 0.00000 0.00000 0.10472 D22 -3.04300 -0.00015 0.00002 0.00003 0.00005 -3.04296 D23 0.00050 0.00006 -0.00000 -0.00002 -0.00002 0.00048 D24 -3.14026 0.00004 -0.00000 -0.00000 -0.00000 -3.14027 D25 -3.13991 0.00003 0.00000 -0.00003 -0.00003 -3.13994 D26 0.00251 0.00002 0.00000 -0.00001 -0.00001 0.00250 D27 -0.00171 0.00003 0.00000 0.00003 0.00003 -0.00168 D28 3.14115 -0.00001 0.00000 0.00002 0.00003 3.14118 D29 3.13904 0.00005 0.00001 0.00001 0.00002 3.13906 D30 -0.00128 0.00001 0.00000 0.00001 0.00001 -0.00127 D31 -0.00175 -0.00003 -0.00001 0.00002 0.00001 -0.00175 D32 3.14095 -0.00005 -0.00001 0.00001 -0.00000 3.14095 D33 3.13857 0.00001 -0.00000 0.00002 0.00002 3.13859 D34 -0.00191 -0.00001 -0.00001 0.00002 0.00001 -0.00190 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.508646D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4141 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3895 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2185 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1088 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1143 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.1274 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3157 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.161 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4111 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4679 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7118 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4286 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8588 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3634 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.9012 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7286 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8261 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.7865 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.3874 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1892 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3867 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4241 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2575 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1414 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6011 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5037 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0124 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4839 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2357 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9493 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.814 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -61.1622 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.141 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.4376 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -120.2592 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.1779 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.5189 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.8763 -DE/DX = 0.0001 ! ! D8 D(1,2,3,12) 0.8503 -DE/DX = -0.0002 ! ! D9 D(7,2,3,4) -0.4224 -DE/DX = 0.0001 ! ! D10 D(7,2,3,12) -179.4485 -DE/DX = -0.0002 ! ! D11 D(1,2,7,6) -179.9316 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0049 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.357 -DE/DX = -0.0001 ! ! D14 D(3,2,7,8) -179.7065 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.2374 -DE/DX = -0.0001 ! ! D16 D(2,3,4,11) -179.828 -DE/DX = -0.0001 ! ! D17 D(12,3,4,5) 179.3032 -DE/DX = 0.0002 ! ! D18 D(12,3,4,11) -0.7621 -DE/DX = 0.0002 ! ! D19 D(2,3,12,13) -174.9495 -DE/DX = -0.0008 ! ! D20 D(2,3,12,14) 4.6993 -DE/DX = 0.0002 ! ! D21 D(4,3,12,13) 6.0 -DE/DX = -0.0011 ! ! D22 D(4,3,12,14) -174.3513 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 0.0285 -DE/DX = 0.0001 ! ! D24 D(3,4,5,10) -179.9237 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9038 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.1441 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0981 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.9748 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.854 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0731 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1005 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.9633 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.827 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.1092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00869896 RMS(Int)= 0.00772061 Iteration 2 RMS(Cart)= 0.00021459 RMS(Int)= 0.00771821 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771821 Iteration 1 RMS(Cart)= 0.00369447 RMS(Int)= 0.00327154 Iteration 2 RMS(Cart)= 0.00156890 RMS(Int)= 0.00364911 Iteration 3 RMS(Cart)= 0.00066579 RMS(Int)= 0.00400037 Iteration 4 RMS(Cart)= 0.00028246 RMS(Int)= 0.00417452 Iteration 5 RMS(Cart)= 0.00011982 RMS(Int)= 0.00425224 Iteration 6 RMS(Cart)= 0.00005083 RMS(Int)= 0.00428585 Iteration 7 RMS(Cart)= 0.00002156 RMS(Int)= 0.00430022 Iteration 8 RMS(Cart)= 0.00000914 RMS(Int)= 0.00430633 Iteration 9 RMS(Cart)= 0.00000388 RMS(Int)= 0.00430893 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00431003 Iteration 11 RMS(Cart)= 0.00000070 RMS(Int)= 0.00431050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001583 -0.007215 0.000936 2 6 0 0.000793 -0.005950 1.515645 3 6 0 1.190424 -0.008872 2.280236 4 6 0 1.131464 0.009435 3.682961 5 6 0 -0.090313 0.010202 4.344763 6 6 0 -1.270282 -0.001787 3.596977 7 6 0 -1.218747 -0.009180 2.202532 8 1 0 -2.144877 -0.014859 1.632805 9 1 0 -2.234506 -0.000915 4.098686 10 1 0 -0.127166 0.022376 5.430398 11 1 0 2.069991 0.019992 4.228708 12 6 0 2.529806 0.026222 1.645609 13 8 0 3.576466 -0.140318 2.247186 14 1 0 2.539634 0.122720 0.541036 15 1 0 0.493689 0.881229 -0.412314 16 1 0 0.516249 -0.883046 -0.410964 17 1 0 -1.024077 -0.020034 -0.379419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514710 0.000000 3 C 2.570711 1.414153 0.000000 4 C 3.851522 2.444568 1.404083 0.000000 5 C 4.344834 2.830631 2.429593 1.389504 0.000000 6 C 3.814339 2.438768 2.790865 2.403312 1.397017 7 C 2.517188 1.399679 2.410423 2.777680 2.421341 8 H 2.696359 2.148885 3.397563 3.864989 3.402437 9 H 4.668157 3.415946 3.877753 3.391561 2.158296 10 H 5.431069 3.916946 3.414753 2.153568 1.086328 11 H 4.706709 3.412178 2.137993 1.085718 2.163441 12 C 3.016285 2.532554 1.482541 2.471122 3.761743 13 O 4.224114 3.652211 2.389889 2.839350 4.227027 14 H 2.598132 2.722523 2.205108 3.444919 4.625756 15 H 1.096484 2.178775 2.920197 4.235335 4.871297 16 H 1.096185 2.178719 2.908823 4.235002 4.876757 17 H 1.093990 2.154490 3.460911 4.598930 4.815675 6 7 8 9 10 6 C 0.000000 7 C 1.395416 0.000000 8 H 2.150129 1.087354 0.000000 9 H 1.086941 2.151101 2.467549 0.000000 10 H 2.160725 3.407589 4.300495 2.492966 0.000000 11 H 3.399557 3.862905 4.950256 4.306511 2.504309 12 C 4.271919 3.789863 4.674881 5.358824 4.624299 13 O 5.033100 4.797213 5.755603 6.100400 4.886328 14 H 4.885666 4.111373 4.812019 5.955214 5.570256 15 H 4.468302 3.250028 3.456518 5.345124 5.938045 16 H 4.475701 3.256411 3.465881 5.355535 5.946031 17 H 3.984052 2.589302 2.303316 4.638850 5.878794 11 12 13 14 15 11 H 0.000000 12 C 2.623713 0.000000 13 O 2.494313 1.218658 0.000000 14 H 3.718876 1.108824 2.013742 0.000000 15 H 4.976499 3.018585 4.197620 2.381198 0.000000 16 H 4.975555 3.018390 4.120963 2.451929 1.764420 17 H 5.550648 4.090594 5.298917 3.683429 1.765495 16 17 16 H 0.000000 17 H 1.765896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4788262 1.5552331 0.9621690 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8628919749 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002228 -0.000932 -0.000571 Rot= 0.999997 -0.000233 -0.000245 0.002562 Ang= -0.30 deg. 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) = -384.887805122 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004485 -0.000084823 0.000003199 2 6 0.000055838 -0.000051365 -0.000109241 3 6 -0.000233016 0.007012183 0.000603494 4 6 0.000169913 -0.001722646 -0.000080097 5 6 -0.000003455 -0.000131326 0.000078696 6 6 -0.000017344 0.000072677 0.000058447 7 6 0.000046755 -0.000285047 -0.000047261 8 1 0.000009703 -0.000058500 -0.000012086 9 1 0.000005024 0.000024045 0.000002919 10 1 0.000005706 0.000037525 -0.000000680 11 1 0.000004940 -0.000099302 0.000066456 12 6 -0.000597216 -0.013365436 -0.001528619 13 8 0.000306088 0.005155121 0.000722366 14 1 0.000240830 0.003472185 0.000257890 15 1 0.000004205 0.000013996 -0.000009467 16 1 0.000005472 0.000003445 0.000001499 17 1 0.000001043 0.000007267 -0.000007515 ------------------------------------------------------------------- Cartesian Forces: Max 0.013365436 RMS 0.002315570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005425394 RMS 0.000974699 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.01460 0.01489 0.02015 0.02102 Eigenvalues --- 0.02124 0.02143 0.02147 0.02161 0.02184 Eigenvalues --- 0.04547 0.06937 0.07097 0.15862 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16057 Eigenvalues --- 0.17012 0.22010 0.22527 0.23608 0.24909 Eigenvalues --- 0.25074 0.26357 0.30928 0.32922 0.33932 Eigenvalues --- 0.34082 0.34357 0.35114 0.35160 0.35230 Eigenvalues --- 0.35334 0.38807 0.41529 0.42754 0.44579 Eigenvalues --- 0.45606 0.46311 0.47367 1.000951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66535840D-04 EMin= 1.50802556D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01834898 RMS(Int)= 0.00077478 Iteration 2 RMS(Cart)= 0.00074237 RMS(Int)= 0.00019556 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00019556 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 0.00001 0.00000 -0.00011 -0.00011 2.86228 R2 2.07205 0.00002 0.00000 0.00025 0.00025 2.07231 R3 2.07149 -0.00000 0.00000 -0.00016 -0.00016 2.07133 R4 2.06734 0.00000 0.00000 -0.00001 -0.00001 2.06733 R5 2.67236 -0.00006 0.00000 -0.00030 -0.00030 2.67206 R6 2.64501 -0.00002 0.00000 -0.00003 -0.00003 2.64498 R7 2.65333 -0.00002 0.00000 -0.00016 -0.00016 2.65317 R8 2.80160 0.00008 0.00000 0.00042 0.00042 2.80202 R9 2.62578 0.00002 0.00000 0.00020 0.00020 2.62599 R10 2.05171 0.00004 0.00000 0.00004 0.00004 2.05175 R11 2.63998 0.00004 0.00000 0.00004 0.00004 2.64002 R12 2.05286 -0.00000 0.00000 -0.00001 -0.00001 2.05286 R13 2.63695 0.00011 0.00000 0.00023 0.00023 2.63718 R14 2.05402 -0.00000 0.00000 -0.00001 -0.00001 2.05401 R15 2.05480 -0.00000 0.00000 0.00000 0.00000 2.05481 R16 2.30293 -0.00009 0.00000 -0.00025 -0.00025 2.30268 R17 2.09537 0.00005 0.00000 0.00026 0.00026 2.09563 A1 1.95675 0.00000 0.00000 -0.00020 -0.00020 1.95655 A2 1.95700 -0.00000 0.00000 -0.00004 -0.00004 1.95696 A3 1.92538 0.00001 0.00000 0.00020 0.00020 1.92557 A4 1.87031 -0.00000 0.00000 -0.00013 -0.00013 1.87018 A5 1.87468 -0.00001 0.00000 -0.00034 -0.00034 1.87435 A6 1.87567 0.00000 0.00000 0.00052 0.00052 1.87619 A7 2.14151 0.00003 0.00000 -0.00035 -0.00036 2.14115 A8 2.08426 0.00006 0.00000 0.00060 0.00060 2.08486 A9 2.05740 -0.00010 0.00000 -0.00027 -0.00028 2.05713 A10 2.09994 0.00015 0.00000 0.00069 0.00067 2.10062 A11 2.12764 -0.00006 0.00000 -0.00019 -0.00021 2.12743 A12 2.05475 -0.00006 0.00000 -0.00007 -0.00009 2.05466 A13 2.10919 -0.00005 0.00000 -0.00036 -0.00037 2.10882 A14 2.05556 0.00008 0.00000 0.00066 0.00067 2.05623 A15 2.11843 -0.00003 0.00000 -0.00030 -0.00030 2.11814 A16 2.08028 -0.00004 0.00000 -0.00002 -0.00002 2.08026 A17 2.10113 0.00002 0.00000 -0.00004 -0.00004 2.10109 A18 2.10177 0.00003 0.00000 0.00006 0.00006 2.10183 A19 2.09873 0.00002 0.00000 0.00010 0.00009 2.09883 A20 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09685 A21 2.08751 -0.00000 0.00000 -0.00001 -0.00001 2.08750 A22 2.12066 0.00002 0.00000 -0.00003 -0.00003 2.12063 A23 2.07715 -0.00002 0.00000 -0.00004 -0.00004 2.07711 A24 2.08537 0.00001 0.00000 0.00007 0.00007 2.08544 A25 2.16685 0.00035 0.00000 0.00243 0.00144 2.16829 A26 2.02249 0.00036 0.00000 0.00296 0.00196 2.02446 A27 2.08981 -0.00003 0.00000 0.00155 0.00055 2.09036 D1 -1.06831 -0.00004 0.00000 -0.01151 -0.01151 -1.07982 D2 2.07940 0.00004 0.00000 -0.00654 -0.00654 2.07285 D3 1.03654 -0.00004 0.00000 -0.01185 -0.01185 1.02469 D4 -2.09894 0.00003 0.00000 -0.00688 -0.00688 -2.10582 D5 3.12641 -0.00003 0.00000 -0.01109 -0.01109 3.11533 D6 -0.00907 0.00004 0.00000 -0.00612 -0.00612 -0.01518 D7 3.12760 0.00038 0.00000 0.01022 0.01022 3.13782 D8 0.03149 -0.00055 0.00000 -0.00117 -0.00117 0.03032 D9 -0.02002 0.00031 0.00000 0.00532 0.00532 -0.01469 D10 -3.11612 -0.00062 0.00000 -0.00607 -0.00607 -3.12219 D11 -3.13622 -0.00012 0.00000 -0.00342 -0.00342 -3.13964 D12 0.00243 -0.00009 0.00000 -0.00288 -0.00288 -0.00045 D13 0.01119 -0.00005 0.00000 0.00132 0.00132 0.01250 D14 -3.13334 -0.00003 0.00000 0.00185 0.00185 -3.13149 D15 0.01716 -0.00037 0.00000 -0.00895 -0.00895 0.00822 D16 -3.12745 -0.00038 0.00000 -0.00791 -0.00791 -3.13536 D17 3.11513 0.00052 0.00000 0.00197 0.00197 3.11710 D18 -0.02948 0.00051 0.00000 0.00301 0.00301 -0.02647 D19 -2.97652 -0.00451 0.00000 0.01113 0.01112 -2.96540 D20 0.06819 0.00374 0.00000 0.09448 0.09448 0.16267 D21 0.20944 -0.00543 0.00000 0.00000 0.00000 0.20944 D22 -3.02904 0.00283 0.00000 0.08335 0.08336 -2.94568 D23 -0.00472 0.00017 0.00000 0.00571 0.00570 0.00098 D24 3.13940 0.00011 0.00000 0.00473 0.00473 -3.13906 D25 3.14001 0.00018 0.00000 0.00463 0.00463 -3.13855 D26 0.00094 0.00012 0.00000 0.00365 0.00365 0.00459 D27 -0.00430 0.00009 0.00000 0.00098 0.00098 -0.00332 D28 -3.14111 -0.00004 0.00000 -0.00160 -0.00160 3.14047 D29 3.13476 0.00015 0.00000 0.00195 0.00195 3.13672 D30 -0.00205 0.00002 0.00000 -0.00063 -0.00063 -0.00267 D31 0.00089 -0.00015 0.00000 -0.00452 -0.00452 -0.00363 D32 -3.13775 -0.00018 0.00000 -0.00506 -0.00506 3.14037 D33 3.13773 -0.00002 0.00000 -0.00195 -0.00196 3.13577 D34 -0.00092 -0.00005 0.00000 -0.00249 -0.00250 -0.00341 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.138072 0.001800 NO RMS Displacement 0.018356 0.001200 NO Predicted change in Energy=-2.883215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001012 -0.016010 0.000537 2 6 0 -0.000088 -0.006269 1.515159 3 6 0 1.189493 -0.010498 2.279525 4 6 0 1.131619 0.003536 3.682260 5 6 0 -0.090010 0.011972 4.344509 6 6 0 -1.270278 0.005129 3.597087 7 6 0 -1.219342 -0.005993 2.202525 8 1 0 -2.145683 -0.012381 1.633143 9 1 0 -2.234284 0.010513 4.099178 10 1 0 -0.126397 0.025198 5.430143 11 1 0 2.070224 0.005634 4.228017 12 6 0 2.529018 0.013296 1.644150 13 8 0 3.575051 -0.165649 2.242981 14 1 0 2.544972 0.195784 0.550423 15 1 0 0.487227 0.873628 -0.417448 16 1 0 0.521987 -0.890371 -0.406298 17 1 0 -1.024391 -0.037520 -0.380109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514654 0.000000 3 C 2.570273 1.413993 0.000000 4 C 3.851459 2.444828 1.403999 0.000000 5 C 4.345015 2.830837 2.429360 1.389612 0.000000 6 C 3.814682 2.438839 2.790464 2.403408 1.397039 7 C 2.517562 1.399662 2.410070 2.777900 2.421530 8 H 2.696983 2.148846 3.397236 3.865210 3.402630 9 H 4.668630 3.416002 3.877348 3.391633 2.158264 10 H 5.431257 3.917147 3.414562 2.153641 1.086325 11 H 4.706771 3.412613 2.138356 1.085741 2.163382 12 C 3.015482 2.532468 1.482765 2.471176 3.761813 13 O 4.221931 3.651950 2.390877 2.840864 4.228550 14 H 2.611315 2.729262 2.206733 3.441356 4.622986 15 H 1.096618 2.178684 2.923785 4.240272 4.873590 16 H 1.096100 2.178576 2.904029 4.229306 4.874312 17 H 1.093986 2.154580 3.460588 4.599229 4.816381 6 7 8 9 10 6 C 0.000000 7 C 1.395537 0.000000 8 H 2.150283 1.087357 0.000000 9 H 1.086937 2.151202 2.467732 0.000000 10 H 2.160778 3.407789 4.300714 2.492965 0.000000 11 H 3.399563 3.863159 4.950512 4.306439 2.504124 12 C 4.271847 3.789770 4.674784 5.358751 4.624404 13 O 5.033884 4.797221 5.755188 6.101219 4.888266 14 H 4.886169 4.115850 4.818492 5.955609 5.565697 15 H 4.467617 3.248133 3.452846 5.343360 5.940597 16 H 4.476743 3.258881 3.470828 5.357978 5.943291 17 H 3.985018 2.590173 2.304585 4.640060 5.879571 11 12 13 14 15 11 H 0.000000 12 C 2.624293 0.000000 13 O 2.496839 1.218526 0.000000 14 H 3.712982 1.108962 2.014062 0.000000 15 H 4.983938 3.026429 4.206262 2.372881 0.000000 16 H 4.967568 3.008176 4.106714 2.487472 1.764376 17 H 5.550975 4.089856 5.296403 3.696035 1.765381 16 17 16 H 0.000000 17 H 1.766161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4791684 1.5546700 0.9622273 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8424894091 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002426 -0.006277 -0.000966 Rot= 0.999998 0.000418 -0.000201 0.002091 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888091764 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035169 0.000028362 0.000030112 2 6 -0.000039960 -0.000078804 -0.000002946 3 6 -0.000019182 0.003408437 0.000160585 4 6 0.000156176 -0.001638058 -0.000073677 5 6 -0.000059163 -0.000008416 -0.000012145 6 6 0.000018846 -0.000020158 0.000030278 7 6 0.000030286 0.000026632 -0.000006890 8 1 -0.000001269 -0.000003757 -0.000000493 9 1 0.000001974 0.000010312 -0.000001739 10 1 0.000005805 -0.000000674 -0.000002658 11 1 -0.000002187 -0.000009415 0.000021601 12 6 0.000142385 -0.003885526 -0.000519888 13 8 -0.000139952 0.002090144 0.000404440 14 1 -0.000170827 0.000067688 -0.000030220 15 1 0.000018207 0.000009284 -0.000006969 16 1 0.000019936 0.000004843 0.000018646 17 1 0.000003755 -0.000000894 -0.000008037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885526 RMS 0.000820700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314352 RMS 0.000349703 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-04 DEPred=-2.88D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.2426D-01 3.9157D-01 Trust test= 9.94D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.01459 0.01499 0.02019 0.02102 Eigenvalues --- 0.02124 0.02143 0.02148 0.02161 0.02184 Eigenvalues --- 0.04494 0.06939 0.07095 0.15862 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16057 Eigenvalues --- 0.17050 0.22011 0.22528 0.23622 0.24917 Eigenvalues --- 0.25080 0.26359 0.30929 0.32921 0.33932 Eigenvalues --- 0.34082 0.34357 0.35114 0.35160 0.35230 Eigenvalues --- 0.35335 0.38812 0.41531 0.42757 0.44579 Eigenvalues --- 0.45609 0.46310 0.47367 1.000981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01155471D-06 EMin= 1.50826674D-03 Quartic linear search produced a step of 0.01395. Iteration 1 RMS(Cart)= 0.00115817 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 -0.00003 -0.00000 -0.00012 -0.00012 2.86216 R2 2.07231 0.00002 0.00000 0.00008 0.00009 2.07239 R3 2.07133 -0.00000 -0.00000 -0.00003 -0.00003 2.07130 R4 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 R5 2.67206 -0.00010 -0.00000 -0.00021 -0.00022 2.67184 R6 2.64498 -0.00003 -0.00000 -0.00006 -0.00006 2.64492 R7 2.65317 -0.00009 -0.00000 -0.00017 -0.00018 2.65300 R8 2.80202 -0.00012 0.00001 -0.00023 -0.00023 2.80179 R9 2.62599 0.00004 0.00000 0.00010 0.00010 2.62609 R10 2.05175 0.00001 0.00000 0.00001 0.00001 2.05176 R11 2.64002 -0.00001 0.00000 -0.00001 -0.00001 2.64001 R12 2.05286 -0.00000 -0.00000 -0.00001 -0.00001 2.05285 R13 2.63718 0.00003 0.00000 0.00004 0.00004 2.63722 R14 2.05401 -0.00000 -0.00000 -0.00001 -0.00001 2.05401 R15 2.05481 0.00000 0.00000 0.00001 0.00001 2.05481 R16 2.30268 -0.00023 -0.00000 -0.00024 -0.00024 2.30244 R17 2.09563 0.00004 0.00000 0.00012 0.00012 2.09575 A1 1.95655 0.00000 -0.00000 -0.00013 -0.00013 1.95641 A2 1.95696 -0.00003 -0.00000 -0.00015 -0.00015 1.95681 A3 1.92557 0.00002 0.00000 0.00021 0.00021 1.92579 A4 1.87018 -0.00000 -0.00000 -0.00011 -0.00011 1.87007 A5 1.87435 -0.00000 -0.00000 0.00007 0.00006 1.87441 A6 1.87619 0.00001 0.00001 0.00012 0.00013 1.87632 A7 2.14115 -0.00013 -0.00000 -0.00058 -0.00058 2.14057 A8 2.08486 0.00014 0.00001 0.00056 0.00056 2.08542 A9 2.05713 -0.00001 -0.00000 0.00003 0.00003 2.05715 A10 2.10062 0.00009 0.00001 0.00023 0.00024 2.10086 A11 2.12743 -0.00008 -0.00000 -0.00030 -0.00030 2.12713 A12 2.05466 -0.00000 -0.00000 0.00007 0.00007 2.05472 A13 2.10882 -0.00006 -0.00001 -0.00023 -0.00024 2.10858 A14 2.05623 0.00005 0.00001 0.00023 0.00024 2.05647 A15 2.11814 0.00001 -0.00000 0.00000 -0.00000 2.11813 A16 2.08026 0.00000 -0.00000 0.00008 0.00008 2.08034 A17 2.10109 -0.00001 -0.00000 -0.00007 -0.00007 2.10102 A18 2.10183 0.00000 0.00000 -0.00001 -0.00001 2.10182 A19 2.09883 0.00000 0.00000 0.00002 0.00002 2.09885 A20 2.09685 -0.00000 -0.00000 -0.00000 -0.00000 2.09685 A21 2.08750 -0.00000 -0.00000 -0.00002 -0.00002 2.08748 A22 2.12063 -0.00003 -0.00000 -0.00012 -0.00012 2.12051 A23 2.07711 0.00001 -0.00000 0.00008 0.00008 2.07719 A24 2.08544 0.00001 0.00000 0.00004 0.00005 2.08549 A25 2.16829 -0.00013 0.00002 -0.00044 -0.00043 2.16786 A26 2.02446 -0.00011 0.00003 -0.00088 -0.00086 2.02359 A27 2.09036 0.00026 0.00001 0.00132 0.00131 2.09167 D1 -1.07982 0.00003 -0.00016 -0.00161 -0.00177 -1.08159 D2 2.07285 -0.00001 -0.00009 -0.00271 -0.00280 2.07006 D3 1.02469 0.00000 -0.00017 -0.00195 -0.00212 1.02257 D4 -2.10582 -0.00003 -0.00010 -0.00305 -0.00314 -2.10897 D5 3.11533 0.00001 -0.00015 -0.00175 -0.00190 3.11342 D6 -0.01518 -0.00002 -0.00009 -0.00285 -0.00293 -0.01812 D7 3.13782 0.00024 0.00014 -0.00089 -0.00075 3.13706 D8 0.03032 -0.00038 -0.00002 -0.00091 -0.00092 0.02940 D9 -0.01469 0.00027 0.00007 0.00019 0.00027 -0.01443 D10 -3.12219 -0.00035 -0.00008 0.00018 0.00009 -3.12210 D11 -3.13964 -0.00008 -0.00005 0.00066 0.00061 -3.13903 D12 -0.00045 -0.00004 -0.00004 0.00082 0.00078 0.00034 D13 0.01250 -0.00011 0.00002 -0.00039 -0.00037 0.01214 D14 -3.13149 -0.00007 0.00003 -0.00022 -0.00019 -3.13168 D15 0.00822 -0.00028 -0.00012 0.00010 -0.00002 0.00819 D16 -3.13536 -0.00025 -0.00011 -0.00020 -0.00031 -3.13567 D17 3.11710 0.00032 0.00003 0.00011 0.00014 3.11724 D18 -0.02647 0.00035 0.00004 -0.00020 -0.00016 -0.02663 D19 -2.96540 -0.00171 0.00016 0.00002 0.00017 -2.96522 D20 0.16267 0.00035 0.00132 0.00027 0.00159 0.16426 D21 0.20944 -0.00231 0.00000 0.00000 0.00000 0.20944 D22 -2.94568 -0.00026 0.00116 0.00025 0.00141 -2.94426 D23 0.00098 0.00011 0.00008 -0.00021 -0.00013 0.00085 D24 -3.13906 0.00007 0.00007 -0.00011 -0.00005 -3.13910 D25 -3.13855 0.00007 0.00006 0.00011 0.00017 -3.13838 D26 0.00459 0.00004 0.00005 0.00021 0.00026 0.00485 D27 -0.00332 0.00006 0.00001 0.00002 0.00003 -0.00329 D28 3.14047 -0.00001 -0.00002 0.00032 0.00030 3.14077 D29 3.13672 0.00009 0.00003 -0.00008 -0.00005 3.13667 D30 -0.00267 0.00002 -0.00001 0.00022 0.00021 -0.00246 D31 -0.00363 -0.00005 -0.00006 0.00028 0.00022 -0.00341 D32 3.14037 -0.00009 -0.00007 0.00011 0.00004 3.14042 D33 3.13577 0.00002 -0.00003 -0.00001 -0.00004 3.13573 D34 -0.00341 -0.00003 -0.00003 -0.00018 -0.00022 -0.00363 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005692 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-5.521814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001613 -0.015933 0.000692 2 6 0 -0.000310 -0.006783 1.515254 3 6 0 1.189206 -0.010875 2.279509 4 6 0 1.131736 0.003491 3.682164 5 6 0 -0.089910 0.012156 4.344490 6 6 0 -1.270262 0.005370 3.597214 7 6 0 -1.219526 -0.005968 2.202623 8 1 0 -2.145927 -0.012269 1.633330 9 1 0 -2.234203 0.011210 4.099420 10 1 0 -0.126171 0.025597 5.430122 11 1 0 2.070366 0.005380 4.227885 12 6 0 2.528404 0.012502 1.643713 13 8 0 3.574236 -0.166560 2.242603 14 1 0 2.543145 0.196194 0.550106 15 1 0 0.486190 0.874991 -0.416573 16 1 0 0.524999 -0.888876 -0.406046 17 1 0 -1.023455 -0.039628 -0.380721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514590 0.000000 3 C 2.569710 1.413879 0.000000 4 C 3.851076 2.444818 1.403906 0.000000 5 C 4.344852 2.830718 2.429159 1.389665 0.000000 6 C 3.814851 2.438747 2.790268 2.403501 1.397032 7 C 2.517892 1.399630 2.409964 2.778050 2.421560 8 H 2.697675 2.148870 3.397155 3.865365 3.402674 9 H 4.668959 3.415920 3.877150 3.391711 2.158252 10 H 5.431092 3.917024 3.414368 2.153642 1.086321 11 H 4.706309 3.412655 2.138428 1.085745 2.163431 12 C 3.014133 2.532049 1.482644 2.471042 3.761617 13 O 4.220484 3.651294 2.390391 2.840258 4.227982 14 H 2.608877 2.727980 2.206096 3.440785 4.622142 15 H 1.096663 2.178569 2.923670 4.239798 4.872791 16 H 1.096084 2.178401 2.902458 4.228228 4.874173 17 H 1.093985 2.154675 3.460278 4.599320 4.816825 6 7 8 9 10 6 C 0.000000 7 C 1.395559 0.000000 8 H 2.150335 1.087361 0.000000 9 H 1.086934 2.151209 2.467781 0.000000 10 H 2.160765 3.407810 4.300753 2.492944 0.000000 11 H 3.399639 3.863315 4.950672 4.306489 2.504108 12 C 4.271544 3.789420 4.674409 5.358444 4.624266 13 O 5.033259 4.796618 5.754589 6.100601 4.887762 14 H 4.885014 4.114533 4.817077 5.954401 5.564971 15 H 4.466750 3.247421 3.452155 5.342363 5.939721 16 H 4.477581 3.260069 3.472944 5.359344 5.943159 17 H 3.985838 2.590993 2.305882 4.641137 5.880074 11 12 13 14 15 11 H 0.000000 12 C 2.624461 0.000000 13 O 2.496504 1.218399 0.000000 14 H 3.712948 1.109024 2.014767 0.000000 15 H 4.983655 3.026434 4.206195 2.371982 0.000000 16 H 4.966001 3.004601 4.103039 2.482845 1.764326 17 H 5.550946 4.088613 5.294970 3.693601 1.765458 16 17 16 H 0.000000 17 H 1.766232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4795983 1.5550459 0.9624385 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8707454367 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000432 -0.000304 -0.000036 Rot= 1.000000 0.000017 -0.000023 0.000085 Ang= 0.01 deg. 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) = -384.888092290 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004888 -0.000002809 -0.000002329 2 6 -0.000055981 0.000018967 0.000002082 3 6 -0.000003844 0.003339158 0.000172217 4 6 0.000061939 -0.001674529 -0.000004196 5 6 -0.000024148 0.000001786 -0.000003507 6 6 0.000018321 -0.000002198 0.000016392 7 6 0.000015168 -0.000004530 -0.000022939 8 1 -0.000000647 -0.000001502 -0.000001274 9 1 0.000001196 0.000000605 0.000000193 10 1 -0.000000756 -0.000000108 0.000002081 11 1 -0.000004582 0.000000862 0.000008427 12 6 -0.000075692 -0.003704035 -0.000489889 13 8 0.000077066 0.002033739 0.000331067 14 1 0.000001334 -0.000003417 0.000000501 15 1 -0.000007794 -0.000000801 0.000000781 16 1 -0.000006370 -0.000000768 -0.000004283 17 1 -0.000000098 -0.000000420 -0.000005323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704035 RMS 0.000794720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262333 RMS 0.000337699 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 3 out of 61 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 DE= -5.26D-07 DEPred=-5.52D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 7.01D-03 DXMaxT set to 3.92D-01 ITU= 0 1 0 Eigenvalues --- 0.00149 0.01480 0.01490 0.02016 0.02101 Eigenvalues --- 0.02123 0.02144 0.02146 0.02159 0.02184 Eigenvalues --- 0.04518 0.06975 0.07097 0.15805 0.15872 Eigenvalues --- 0.16000 0.16002 0.16003 0.16018 0.16035 Eigenvalues --- 0.16924 0.22015 0.22493 0.23488 0.24840 Eigenvalues --- 0.25759 0.26642 0.31013 0.32904 0.33932 Eigenvalues --- 0.34095 0.34358 0.35114 0.35160 0.35231 Eigenvalues --- 0.35364 0.38910 0.41872 0.43916 0.45079 Eigenvalues --- 0.45653 0.46212 0.47517 0.978051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.76832576D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04878 -0.04878 Iteration 1 RMS(Cart)= 0.00016792 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86216 0.00001 -0.00001 0.00004 0.00003 2.86219 R2 2.07239 -0.00000 0.00000 -0.00001 -0.00001 2.07238 R3 2.07130 -0.00000 -0.00000 -0.00000 -0.00001 2.07129 R4 2.06733 0.00000 -0.00000 0.00001 0.00001 2.06734 R5 2.67184 0.00005 -0.00001 0.00012 0.00011 2.67196 R6 2.64492 -0.00002 -0.00000 -0.00005 -0.00005 2.64487 R7 2.65300 -0.00001 -0.00001 -0.00002 -0.00002 2.65297 R8 2.80179 0.00004 -0.00001 0.00011 0.00010 2.80189 R9 2.62609 0.00001 0.00000 0.00001 0.00002 2.62610 R10 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R11 2.64001 -0.00001 -0.00000 -0.00004 -0.00004 2.63997 R12 2.05285 0.00000 -0.00000 0.00001 0.00001 2.05285 R13 2.63722 0.00001 0.00000 0.00002 0.00002 2.63725 R14 2.05401 -0.00000 -0.00000 -0.00000 -0.00000 2.05400 R15 2.05481 0.00000 0.00000 0.00000 0.00000 2.05482 R16 2.30244 -0.00007 -0.00001 -0.00006 -0.00007 2.30237 R17 2.09575 -0.00000 0.00001 -0.00000 0.00000 2.09576 A1 1.95641 0.00000 -0.00001 0.00001 0.00000 1.95642 A2 1.95681 0.00001 -0.00001 0.00006 0.00005 1.95685 A3 1.92579 0.00000 0.00001 -0.00000 0.00001 1.92580 A4 1.87007 0.00000 -0.00001 0.00004 0.00003 1.87010 A5 1.87441 -0.00001 0.00000 -0.00005 -0.00005 1.87436 A6 1.87632 -0.00001 0.00001 -0.00006 -0.00005 1.87628 A7 2.14057 0.00002 -0.00003 0.00008 0.00006 2.14063 A8 2.08542 -0.00001 0.00003 -0.00007 -0.00004 2.08538 A9 2.05715 -0.00001 0.00000 -0.00002 -0.00001 2.05714 A10 2.10086 0.00001 0.00001 -0.00001 -0.00000 2.10086 A11 2.12713 0.00004 -0.00001 0.00014 0.00012 2.12725 A12 2.05472 -0.00003 0.00000 -0.00013 -0.00012 2.05460 A13 2.10858 -0.00001 -0.00001 0.00000 -0.00001 2.10857 A14 2.05647 0.00001 0.00001 0.00005 0.00007 2.05653 A15 2.11813 -0.00001 -0.00000 -0.00006 -0.00006 2.11808 A16 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A17 2.10102 -0.00000 -0.00000 0.00000 -0.00000 2.10102 A18 2.10182 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A19 2.09885 0.00001 0.00000 0.00002 0.00002 2.09887 A20 2.09685 -0.00001 -0.00000 -0.00002 -0.00002 2.09683 A21 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A22 2.12051 0.00000 -0.00001 0.00000 -0.00000 2.12050 A23 2.07719 -0.00000 0.00000 -0.00001 -0.00000 2.07719 A24 2.08549 0.00000 0.00000 0.00000 0.00001 2.08549 A25 2.16786 0.00000 -0.00002 -0.00002 -0.00004 2.16782 A26 2.02359 0.00001 -0.00004 0.00005 0.00000 2.02360 A27 2.09167 0.00001 0.00006 -0.00003 0.00003 2.09170 D1 -1.08159 0.00000 -0.00009 -0.00026 -0.00034 -1.08193 D2 2.07006 -0.00001 -0.00014 -0.00002 -0.00016 2.06990 D3 1.02257 0.00001 -0.00010 -0.00016 -0.00027 1.02231 D4 -2.10897 -0.00001 -0.00015 0.00007 -0.00008 -2.10905 D5 3.11342 0.00001 -0.00009 -0.00020 -0.00029 3.11313 D6 -0.01812 -0.00001 -0.00014 0.00003 -0.00011 -0.01822 D7 3.13706 0.00026 -0.00004 0.00008 0.00005 3.13711 D8 0.02940 -0.00036 -0.00005 0.00004 -0.00001 0.02939 D9 -0.01443 0.00027 0.00001 -0.00015 -0.00013 -0.01456 D10 -3.12210 -0.00034 0.00000 -0.00019 -0.00018 -3.12228 D11 -3.13903 -0.00009 0.00003 -0.00008 -0.00005 -3.13909 D12 0.00034 -0.00005 0.00004 -0.00009 -0.00005 0.00029 D13 0.01214 -0.00011 -0.00002 0.00014 0.00012 0.01226 D14 -3.13168 -0.00007 -0.00001 0.00013 0.00012 -3.13156 D15 0.00819 -0.00028 -0.00000 0.00005 0.00005 0.00825 D16 -3.13567 -0.00024 -0.00002 0.00005 0.00004 -3.13564 D17 3.11724 0.00031 0.00001 0.00010 0.00010 3.11735 D18 -0.02663 0.00035 -0.00001 0.00010 0.00009 -0.02654 D19 -2.96522 -0.00166 0.00001 0.00004 0.00005 -2.96517 D20 0.16426 0.00030 0.00008 -0.00007 0.00000 0.16426 D21 0.20944 -0.00226 0.00000 0.00000 0.00000 0.20944 D22 -2.94426 -0.00030 0.00007 -0.00012 -0.00005 -2.94431 D23 0.00085 0.00011 -0.00001 0.00006 0.00005 0.00090 D24 -3.13910 0.00008 -0.00000 -0.00001 -0.00001 -3.13911 D25 -3.13838 0.00007 0.00001 0.00006 0.00007 -3.13832 D26 0.00485 0.00003 0.00001 -0.00000 0.00001 0.00486 D27 -0.00329 0.00005 0.00000 -0.00007 -0.00007 -0.00335 D28 3.14077 -0.00002 0.00001 -0.00006 -0.00004 3.14073 D29 3.13667 0.00009 -0.00000 -0.00001 -0.00001 3.13666 D30 -0.00246 0.00002 0.00001 0.00001 0.00002 -0.00245 D31 -0.00341 -0.00006 0.00001 -0.00003 -0.00002 -0.00343 D32 3.14042 -0.00010 0.00000 -0.00002 -0.00002 3.14039 D33 3.13573 0.00002 -0.00000 -0.00004 -0.00004 3.13569 D34 -0.00363 -0.00002 -0.00001 -0.00004 -0.00005 -0.00367 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.606797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4139 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3996 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4039 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.397 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2184 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.109 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0943 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.1167 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3394 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.147 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.3958 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5055 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6456 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4858 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8661 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3703 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.8755 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7269 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8128 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.827 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.3601 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1946 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3796 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4257 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2553 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1405 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.604 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4961 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0142 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4896 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2092 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9433 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.8439 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -61.9706 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.6055 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.5891 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -120.8349 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 178.386 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.038 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7406 -DE/DX = 0.0003 ! ! D8 D(1,2,3,12) 1.6843 -DE/DX = -0.0004 ! ! D9 D(7,2,3,4) -0.8267 -DE/DX = 0.0003 ! ! D10 D(7,2,3,12) -178.8829 -DE/DX = -0.0003 ! ! D11 D(1,2,7,6) -179.8533 -DE/DX = -0.0001 ! ! D12 D(1,2,7,8) 0.0194 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 0.6954 -DE/DX = -0.0001 ! ! D14 D(3,2,7,8) -179.4319 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.4694 -DE/DX = -0.0003 ! ! D16 D(2,3,4,11) -179.6609 -DE/DX = -0.0002 ! ! D17 D(12,3,4,5) 178.6047 -DE/DX = 0.0003 ! ! D18 D(12,3,4,11) -1.5256 -DE/DX = 0.0004 ! ! D19 D(2,3,12,13) -169.8946 -DE/DX = -0.0017 ! ! D20 D(2,3,12,14) 9.4115 -DE/DX = 0.0003 ! ! D21 D(4,3,12,13) 11.9999 -DE/DX = -0.0023 ! ! D22 D(4,3,12,14) -168.6939 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 0.0489 -DE/DX = 0.0001 ! ! D24 D(3,4,5,10) -179.8572 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.816 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.2778 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.1883 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.9528 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.7178 -DE/DX = 0.0001 ! ! D30 D(10,5,6,9) -0.1411 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1954 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9325 -DE/DX = -0.0001 ! ! D33 D(9,6,7,2) 179.6643 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.2078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00874876 RMS(Int)= 0.00772092 Iteration 2 RMS(Cart)= 0.00021394 RMS(Int)= 0.00771850 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771850 Iteration 1 RMS(Cart)= 0.00372167 RMS(Int)= 0.00327192 Iteration 2 RMS(Cart)= 0.00158160 RMS(Int)= 0.00364956 Iteration 3 RMS(Cart)= 0.00067142 RMS(Int)= 0.00400091 Iteration 4 RMS(Cart)= 0.00028491 RMS(Int)= 0.00417512 Iteration 5 RMS(Cart)= 0.00012088 RMS(Int)= 0.00425288 Iteration 6 RMS(Cart)= 0.00005128 RMS(Int)= 0.00428651 Iteration 7 RMS(Cart)= 0.00002176 RMS(Int)= 0.00430089 Iteration 8 RMS(Cart)= 0.00000923 RMS(Int)= 0.00430701 Iteration 9 RMS(Cart)= 0.00000392 RMS(Int)= 0.00430961 Iteration 10 RMS(Cart)= 0.00000166 RMS(Int)= 0.00431071 Iteration 11 RMS(Cart)= 0.00000070 RMS(Int)= 0.00431118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003403 -0.015200 0.001756 2 6 0 0.000790 -0.009364 1.516349 3 6 0 1.190343 -0.014413 2.280916 4 6 0 1.131079 0.011118 3.683464 5 6 0 -0.091020 0.016286 4.345007 6 6 0 -1.270767 0.000936 3.597202 7 6 0 -1.218914 -0.012129 2.202793 8 1 0 -2.144864 -0.020906 1.632797 9 1 0 -2.235056 0.004747 4.098753 10 1 0 -0.128008 0.035128 5.430538 11 1 0 2.069153 0.022583 4.230034 12 6 0 2.529539 0.032097 1.646236 13 8 0 3.570216 -0.222320 2.226846 14 1 0 2.540667 0.220113 0.553318 15 1 0 0.486912 0.877310 -0.413343 16 1 0 0.528119 -0.886538 -0.406702 17 1 0 -1.021461 -0.039448 -0.380181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514607 0.000000 3 C 2.569709 1.414081 0.000000 4 C 3.850626 2.444250 1.404032 0.000000 5 C 4.344392 2.830263 2.429672 1.389673 0.000000 6 C 3.814577 2.438629 2.791041 2.403416 1.396872 7 C 2.517664 1.399603 2.410524 2.777659 2.421163 8 H 2.697291 2.148843 3.397604 3.864979 3.402315 9 H 4.668670 3.415848 3.877919 3.391662 2.158163 10 H 5.430606 3.916560 3.414765 2.153635 1.086325 11 H 4.706069 3.412218 2.138395 1.085750 2.163239 12 C 3.014617 2.532422 1.482710 2.471120 3.761774 13 O 4.209047 3.645676 2.389548 2.850547 4.236529 14 H 2.607164 2.725998 2.205215 3.439249 4.619981 15 H 1.096659 2.178581 2.923870 4.236634 4.870037 16 H 1.096081 2.178448 2.902143 4.230698 4.876183 17 H 1.093988 2.154700 3.460368 4.598826 4.816246 6 7 8 9 10 6 C 0.000000 7 C 1.395434 0.000000 8 H 2.150212 1.087362 0.000000 9 H 1.086932 2.151161 2.467738 0.000000 10 H 2.160599 3.407440 4.300429 2.492835 0.000000 11 H 3.399413 3.862938 4.950300 4.306247 2.503774 12 C 4.271951 3.789803 4.674723 5.358820 4.624231 13 O 5.036152 4.793800 5.749400 6.103833 4.899671 14 H 4.882653 4.112074 4.814309 5.951808 5.562672 15 H 4.465639 3.247323 3.452495 5.341299 5.936189 16 H 4.478264 3.259782 3.471845 5.359911 5.945868 17 H 3.985393 2.590654 2.305311 4.640648 5.879479 11 12 13 14 15 11 H 0.000000 12 C 2.624512 0.000000 13 O 2.515140 1.218542 0.000000 14 H 3.712087 1.109028 2.014054 0.000000 15 H 4.979457 3.021353 4.205538 2.363102 0.000000 16 H 4.969971 3.010669 4.078127 2.489310 1.764341 17 H 5.550660 4.089142 5.283325 3.691551 1.765427 16 17 16 H 0.000000 17 H 1.766199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4824537 1.5529431 0.9629848 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8533683300 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.003822 -0.000696 -0.000986 Rot= 0.999997 -0.000254 -0.000424 0.002532 Ang= -0.30 deg. 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) = -384.887290924 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001587 -0.000081606 0.000011868 2 6 0.000080948 -0.000081609 -0.000161454 3 6 -0.000326542 0.008613169 0.001071019 4 6 0.000302117 -0.002566929 -0.000151053 5 6 -0.000040986 -0.000126984 0.000126186 6 6 -0.000016284 0.000084783 0.000107602 7 6 0.000086268 -0.000280750 -0.000073944 8 1 0.000015092 -0.000056952 -0.000018072 9 1 0.000007247 0.000018927 0.000004734 10 1 0.000008832 0.000033156 -0.000000565 11 1 0.000003834 -0.000093414 0.000112150 12 6 -0.001028030 -0.014975775 -0.002946900 13 8 0.000530275 0.006051713 0.001420043 14 1 0.000358950 0.003434664 0.000522841 15 1 0.000006698 0.000019816 -0.000012746 16 1 0.000009661 -0.000000876 0.000000261 17 1 0.000000333 0.000008667 -0.000011970 ------------------------------------------------------------------- Cartesian Forces: Max 0.014975775 RMS 0.002684366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006554825 RMS 0.001119436 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01481 0.01490 0.02016 0.02101 Eigenvalues --- 0.02123 0.02144 0.02146 0.02159 0.02184 Eigenvalues --- 0.04542 0.06974 0.07097 0.15805 0.15872 Eigenvalues --- 0.16000 0.16002 0.16003 0.16018 0.16035 Eigenvalues --- 0.16921 0.22015 0.22492 0.23493 0.24825 Eigenvalues --- 0.25756 0.26622 0.31013 0.32904 0.33932 Eigenvalues --- 0.34095 0.34358 0.35114 0.35160 0.35231 Eigenvalues --- 0.35364 0.38910 0.41868 0.43915 0.45078 Eigenvalues --- 0.45652 0.46212 0.47517 0.978051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66127182D-04 EMin= 1.49492132D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01813754 RMS(Int)= 0.00076538 Iteration 2 RMS(Cart)= 0.00073454 RMS(Int)= 0.00019385 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00019385 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 0.00001 0.00000 0.00004 0.00004 2.86223 R2 2.07239 0.00002 0.00000 0.00024 0.00024 2.07262 R3 2.07129 0.00001 0.00000 -0.00017 -0.00017 2.07112 R4 2.06734 0.00000 0.00000 0.00005 0.00005 2.06739 R5 2.67223 -0.00012 0.00000 0.00036 0.00036 2.67259 R6 2.64487 -0.00004 0.00000 -0.00055 -0.00055 2.64431 R7 2.65324 -0.00004 0.00000 -0.00058 -0.00058 2.65266 R8 2.80192 0.00013 0.00000 0.00129 0.00129 2.80321 R9 2.62610 0.00005 0.00000 0.00055 0.00055 2.62665 R10 2.05177 0.00006 0.00000 0.00014 0.00014 2.05191 R11 2.63971 0.00004 0.00000 -0.00033 -0.00033 2.63938 R12 2.05286 -0.00000 0.00000 0.00004 0.00004 2.05289 R13 2.63699 0.00018 0.00000 0.00058 0.00058 2.63757 R14 2.05400 -0.00000 0.00000 -0.00004 -0.00004 2.05396 R15 2.05482 -0.00000 0.00000 0.00003 0.00003 2.05485 R16 2.30271 -0.00013 0.00000 -0.00115 -0.00115 2.30156 R17 2.09576 0.00007 0.00000 0.00048 0.00048 2.09624 A1 1.95642 0.00000 0.00000 -0.00024 -0.00024 1.95617 A2 1.95685 -0.00001 0.00000 0.00013 0.00013 1.95698 A3 1.92580 0.00002 0.00000 0.00054 0.00054 1.92634 A4 1.87010 -0.00000 0.00000 0.00002 0.00002 1.87012 A5 1.87436 -0.00001 0.00000 -0.00067 -0.00067 1.87369 A6 1.87627 0.00000 0.00000 0.00020 0.00020 1.87647 A7 2.14030 0.00004 0.00000 -0.00047 -0.00048 2.13982 A8 2.08512 0.00011 0.00000 0.00095 0.00095 2.08607 A9 2.05772 -0.00015 0.00000 -0.00053 -0.00053 2.05718 A10 2.09964 0.00024 0.00000 0.00112 0.00110 2.10075 A11 2.12733 -0.00010 0.00000 0.00049 0.00047 2.12780 A12 2.05461 -0.00008 0.00000 -0.00102 -0.00104 2.05357 A13 2.10915 -0.00007 0.00000 -0.00073 -0.00073 2.10842 A14 2.05623 0.00013 0.00000 0.00174 0.00174 2.05797 A15 2.11779 -0.00006 0.00000 -0.00101 -0.00101 2.11679 A16 2.08040 -0.00007 0.00000 0.00002 0.00002 2.08042 A17 2.10099 0.00003 0.00000 -0.00011 -0.00011 2.10088 A18 2.10178 0.00005 0.00000 0.00009 0.00009 2.10188 A19 2.09864 0.00002 0.00000 0.00033 0.00033 2.09896 A20 2.09694 -0.00002 0.00000 -0.00027 -0.00027 2.09667 A21 2.08759 -0.00000 0.00000 -0.00005 -0.00005 2.08755 A22 2.12053 0.00003 0.00000 -0.00011 -0.00011 2.12042 A23 2.07718 -0.00004 0.00000 -0.00006 -0.00006 2.07712 A24 2.08547 0.00001 0.00000 0.00018 0.00018 2.08564 A25 2.16622 0.00039 0.00000 0.00160 0.00061 2.16683 A26 2.02219 0.00042 0.00000 0.00250 0.00151 2.02370 A27 2.09023 0.00001 0.00000 0.00324 0.00226 2.09248 D1 -1.08239 -0.00003 0.00000 -0.01286 -0.01286 -1.09525 D2 2.07035 0.00003 0.00000 -0.00751 -0.00751 2.06285 D3 1.02185 -0.00003 0.00000 -0.01292 -0.01292 1.00893 D4 -2.10859 0.00002 0.00000 -0.00757 -0.00757 -2.11616 D5 3.11267 -0.00003 0.00000 -0.01222 -0.01222 3.10045 D6 -0.01777 0.00003 0.00000 -0.00687 -0.00687 -0.02463 D7 3.12530 0.00051 0.00000 0.00941 0.00941 3.13471 D8 0.04604 -0.00074 0.00000 -0.00204 -0.00205 0.04399 D9 -0.02728 0.00045 0.00000 0.00414 0.00415 -0.02313 D10 -3.10654 -0.00079 0.00000 -0.00731 -0.00731 -3.11385 D11 -3.13494 -0.00017 0.00000 -0.00313 -0.00313 -3.13808 D12 0.00259 -0.00012 0.00000 -0.00250 -0.00250 0.00009 D13 0.01728 -0.00011 0.00000 0.00197 0.00197 0.01925 D14 -3.12837 -0.00006 0.00000 0.00260 0.00260 -3.12577 D15 0.02129 -0.00052 0.00000 -0.00809 -0.00809 0.01320 D16 -3.12448 -0.00050 0.00000 -0.00747 -0.00747 -3.13195 D17 3.10311 0.00068 0.00000 0.00294 0.00294 3.10605 D18 -0.04267 0.00069 0.00000 0.00356 0.00356 -0.03910 D19 -2.88822 -0.00533 0.00000 0.01124 0.01123 -2.87699 D20 0.15043 0.00390 0.00000 0.09427 0.09428 0.24471 D21 0.31416 -0.00655 0.00000 0.00000 -0.00000 0.31416 D22 -2.93038 0.00268 0.00000 0.08304 0.08305 -2.84733 D23 -0.00429 0.00023 0.00000 0.00573 0.00573 0.00143 D24 3.14056 0.00015 0.00000 0.00434 0.00433 -3.13829 D25 -3.14155 0.00021 0.00000 0.00508 0.00508 -3.13648 D26 0.00330 0.00013 0.00000 0.00368 0.00368 0.00698 D27 -0.00597 0.00012 0.00000 0.00043 0.00043 -0.00554 D28 -3.14156 -0.00005 0.00000 -0.00174 -0.00174 3.13989 D29 3.13236 0.00020 0.00000 0.00182 0.00182 3.13418 D30 -0.00323 0.00003 0.00000 -0.00034 -0.00034 -0.00357 D31 -0.00079 -0.00018 0.00000 -0.00432 -0.00432 -0.00511 D32 -3.13831 -0.00023 0.00000 -0.00495 -0.00495 3.13992 D33 3.13483 -0.00001 0.00000 -0.00217 -0.00217 3.13266 D34 -0.00269 -0.00005 0.00000 -0.00280 -0.00280 -0.00549 Item Value Threshold Converged? Maximum Force 0.003553 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.133024 0.001800 NO RMS Displacement 0.018164 0.001200 NO Predicted change in Energy=-2.879640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001837 -0.023320 0.000654 2 6 0 -0.000913 -0.009377 1.515215 3 6 0 1.189047 -0.015821 2.279491 4 6 0 1.131779 0.006045 3.681879 5 6 0 -0.090139 0.018570 4.344265 6 6 0 -1.270259 0.007403 3.597301 7 6 0 -1.219769 -0.009372 2.202574 8 1 0 -2.146196 -0.019514 1.633340 9 1 0 -2.234055 0.015346 4.099701 10 1 0 -0.126269 0.038573 5.429823 11 1 0 2.069726 0.009391 4.228920 12 6 0 2.529159 0.018556 1.644375 13 8 0 3.567066 -0.248338 2.223062 14 1 0 2.549899 0.290506 0.569145 15 1 0 0.478083 0.871104 -0.419024 16 1 0 0.533738 -0.892326 -0.403207 17 1 0 -1.022606 -0.057426 -0.381732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514628 0.000000 3 C 2.569556 1.414271 0.000000 4 C 3.850850 2.444926 1.403727 0.000000 5 C 4.344787 2.830595 2.429155 1.389963 0.000000 6 C 3.815107 2.438566 2.790224 2.403527 1.396697 7 C 2.518128 1.399311 2.410052 2.778194 2.421505 8 H 2.698096 2.148556 3.397259 3.865525 3.402637 9 H 4.669357 3.415714 3.877081 3.391681 2.157822 10 H 5.431033 3.916908 3.414324 2.153846 1.086343 11 H 4.706959 3.413516 2.139277 1.085822 2.162962 12 C 3.015116 2.533520 1.483392 2.470677 3.761665 13 O 4.207206 3.645356 2.390026 2.850171 4.236259 14 H 2.629503 2.737082 2.207043 3.432360 4.614681 15 H 1.096784 2.178524 2.928155 4.241822 4.872229 16 H 1.095990 2.178485 2.897337 4.225240 4.874162 17 H 1.094014 2.155127 3.460527 4.599819 4.817709 6 7 8 9 10 6 C 0.000000 7 C 1.395742 0.000000 8 H 2.150613 1.087381 0.000000 9 H 1.086909 2.151390 2.468172 0.000000 10 H 2.160514 3.407812 4.300787 2.492494 0.000000 11 H 3.399183 3.863575 4.950946 4.305725 2.503081 12 C 4.271957 3.790359 4.675522 5.358809 4.623993 13 O 5.035240 4.792839 5.748173 6.102811 4.899628 14 H 4.882979 4.119273 4.825135 5.952038 5.554416 15 H 4.464701 3.245107 3.448513 5.339185 5.938634 16 H 4.479731 3.262589 3.477265 5.362903 5.943604 17 H 3.987260 2.592261 2.307467 4.642859 5.881055 11 12 13 14 15 11 H 0.000000 12 C 2.625077 0.000000 13 O 2.516329 1.217933 0.000000 14 H 3.701830 1.109283 2.015050 0.000000 15 H 4.987911 3.031727 4.216110 2.367697 0.000000 16 H 4.962757 3.000667 4.063630 2.531692 1.764379 17 H 5.552034 4.089733 5.280765 3.713221 1.765114 16 17 16 H 0.000000 17 H 1.766275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4817777 1.5528174 0.9631918 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8312063796 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.003043 -0.006181 -0.001414 Rot= 0.999998 0.000422 -0.000233 0.002138 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.887577331 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048193 0.000046828 0.000068975 2 6 0.000315527 -0.000203035 0.000024191 3 6 -0.000137764 0.005111799 0.000181546 4 6 0.000102959 -0.002500357 0.000021476 5 6 -0.000015002 -0.000016979 0.000024986 6 6 -0.000085402 0.000028577 -0.000003804 7 6 -0.000045622 0.000045523 0.000097741 8 1 -0.000001727 0.000011111 0.000017025 9 1 -0.000019415 -0.000008988 -0.000006928 10 1 0.000007022 0.000001243 -0.000016730 11 1 -0.000004980 -0.000008014 -0.000040592 12 6 -0.000795083 -0.005562143 -0.001304832 13 8 0.000557536 0.002958451 0.000930473 14 1 -0.000066880 0.000081326 -0.000066488 15 1 0.000081138 0.000017241 0.000006249 16 1 0.000061169 -0.000002087 0.000031024 17 1 -0.000001670 -0.000000497 0.000035688 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562143 RMS 0.001219543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441293 RMS 0.000524145 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-2.88D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.5855D-01 3.9187D-01 Trust test= 9.95D-01 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.01473 0.01512 0.02013 0.02102 Eigenvalues --- 0.02123 0.02144 0.02146 0.02160 0.02184 Eigenvalues --- 0.04479 0.06976 0.07094 0.15804 0.15872 Eigenvalues --- 0.16000 0.16002 0.16002 0.16018 0.16035 Eigenvalues --- 0.16931 0.22015 0.22493 0.23483 0.24832 Eigenvalues --- 0.25753 0.26702 0.31020 0.32903 0.33932 Eigenvalues --- 0.34095 0.34358 0.35114 0.35160 0.35231 Eigenvalues --- 0.35366 0.38904 0.41877 0.43915 0.45093 Eigenvalues --- 0.45670 0.46228 0.47518 0.978311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.97721481D-06 EMin= 1.49707743D-03 Quartic linear search produced a step of 0.01269. Iteration 1 RMS(Cart)= 0.00176447 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 -0.00014 0.00000 -0.00042 -0.00042 2.86181 R2 2.07262 0.00005 0.00000 0.00011 0.00011 2.07273 R3 2.07112 0.00002 -0.00000 0.00007 0.00007 2.07119 R4 2.06739 -0.00001 0.00000 -0.00003 -0.00003 2.06736 R5 2.67259 -0.00051 0.00000 -0.00106 -0.00106 2.67153 R6 2.64431 0.00012 -0.00001 0.00023 0.00022 2.64454 R7 2.65266 -0.00006 -0.00001 -0.00010 -0.00011 2.65255 R8 2.80321 -0.00014 0.00002 -0.00023 -0.00021 2.80299 R9 2.62665 0.00008 0.00001 0.00018 0.00019 2.62684 R10 2.05191 -0.00002 0.00000 -0.00008 -0.00008 2.05183 R11 2.63938 0.00007 -0.00000 0.00013 0.00013 2.63951 R12 2.05289 -0.00002 0.00000 -0.00004 -0.00004 2.05285 R13 2.63757 -0.00000 0.00001 -0.00001 -0.00000 2.63757 R14 2.05396 0.00001 -0.00000 0.00004 0.00004 2.05400 R15 2.05485 -0.00001 0.00000 -0.00002 -0.00002 2.05483 R16 2.30156 0.00027 -0.00001 0.00026 0.00024 2.30180 R17 2.09624 0.00008 0.00001 0.00022 0.00023 2.09647 A1 1.95617 -0.00003 -0.00000 -0.00019 -0.00019 1.95598 A2 1.95698 -0.00006 0.00000 -0.00041 -0.00041 1.95657 A3 1.92634 -0.00001 0.00001 0.00004 0.00005 1.92639 A4 1.87012 -0.00000 0.00000 -0.00027 -0.00027 1.86984 A5 1.87369 0.00005 -0.00001 0.00048 0.00047 1.87416 A6 1.87647 0.00006 0.00000 0.00040 0.00041 1.87688 A7 2.13982 -0.00033 -0.00001 -0.00118 -0.00118 2.13864 A8 2.08607 0.00028 0.00001 0.00096 0.00097 2.08704 A9 2.05718 0.00006 -0.00001 0.00025 0.00024 2.05743 A10 2.10075 0.00012 0.00001 0.00012 0.00013 2.10088 A11 2.12780 -0.00036 0.00001 -0.00121 -0.00121 2.12659 A12 2.05357 0.00028 -0.00001 0.00109 0.00108 2.05465 A13 2.10842 -0.00005 -0.00001 -0.00010 -0.00011 2.10831 A14 2.05797 -0.00001 0.00002 -0.00015 -0.00012 2.05785 A15 2.11679 0.00006 -0.00001 0.00025 0.00024 2.11702 A16 2.08042 -0.00001 0.00000 0.00006 0.00006 2.08048 A17 2.10088 -0.00000 -0.00000 -0.00006 -0.00006 2.10082 A18 2.10188 0.00001 0.00000 -0.00000 -0.00000 2.10188 A19 2.09896 -0.00007 0.00000 -0.00023 -0.00023 2.09873 A20 2.09667 0.00005 -0.00000 0.00021 0.00021 2.09688 A21 2.08755 0.00002 -0.00000 0.00002 0.00002 2.08757 A22 2.12042 -0.00003 -0.00000 -0.00007 -0.00007 2.12034 A23 2.07712 0.00003 -0.00000 0.00014 0.00014 2.07726 A24 2.08564 -0.00000 0.00000 -0.00007 -0.00007 2.08558 A25 2.16683 0.00011 0.00001 0.00055 0.00055 2.16738 A26 2.02370 -0.00011 0.00002 -0.00058 -0.00057 2.02313 A27 2.09248 0.00005 0.00003 0.00004 0.00006 2.09254 D1 -1.09525 0.00007 -0.00016 0.00291 0.00275 -1.09250 D2 2.06285 0.00000 -0.00010 0.00059 0.00050 2.06335 D3 1.00893 0.00001 -0.00016 0.00213 0.00197 1.01089 D4 -2.11616 -0.00006 -0.00010 -0.00019 -0.00028 -2.11644 D5 3.10045 0.00003 -0.00016 0.00240 0.00224 3.10270 D6 -0.02463 -0.00004 -0.00009 0.00008 -0.00000 -0.02464 D7 3.13471 0.00037 0.00012 -0.00093 -0.00081 3.13390 D8 0.04399 -0.00056 -0.00003 -0.00093 -0.00096 0.04303 D9 -0.02313 0.00044 0.00005 0.00136 0.00141 -0.02172 D10 -3.11385 -0.00049 -0.00009 0.00135 0.00126 -3.11259 D11 -3.13808 -0.00012 -0.00004 0.00100 0.00096 -3.13712 D12 0.00009 -0.00006 -0.00003 0.00101 0.00098 0.00107 D13 0.01925 -0.00019 0.00002 -0.00119 -0.00117 0.01808 D14 -3.12577 -0.00012 0.00003 -0.00118 -0.00115 -3.12693 D15 0.01320 -0.00043 -0.00010 -0.00059 -0.00070 0.01251 D16 -3.13195 -0.00037 -0.00009 -0.00045 -0.00055 -3.13250 D17 3.10605 0.00044 0.00004 -0.00065 -0.00062 3.10543 D18 -0.03910 0.00051 0.00005 -0.00051 -0.00047 -0.03957 D19 -2.87699 -0.00254 0.00014 -0.00002 0.00012 -2.87687 D20 0.24471 0.00050 0.00120 0.00058 0.00178 0.24648 D21 0.31416 -0.00344 -0.00000 0.00000 0.00000 0.31416 D22 -2.84733 -0.00040 0.00105 0.00060 0.00165 -2.84568 D23 0.00143 0.00016 0.00007 -0.00039 -0.00031 0.00112 D24 -3.13829 0.00012 0.00005 0.00010 0.00016 -3.13814 D25 -3.13648 0.00009 0.00006 -0.00053 -0.00047 -3.13695 D26 0.00698 0.00005 0.00005 -0.00004 0.00000 0.00698 D27 -0.00554 0.00010 0.00001 0.00057 0.00057 -0.00497 D28 3.13989 -0.00002 -0.00002 0.00032 0.00030 3.14019 D29 3.13418 0.00014 0.00002 0.00008 0.00010 3.13429 D30 -0.00357 0.00002 -0.00000 -0.00017 -0.00017 -0.00374 D31 -0.00511 -0.00008 -0.00005 0.00024 0.00019 -0.00493 D32 3.13992 -0.00014 -0.00006 0.00023 0.00017 3.14009 D33 3.13266 0.00004 -0.00003 0.00049 0.00046 3.13312 D34 -0.00549 -0.00002 -0.00004 0.00048 0.00045 -0.00504 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.006924 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-1.520073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003421 -0.023731 0.001410 2 6 0 -0.001052 -0.010640 1.515752 3 6 0 1.188486 -0.016305 2.279657 4 6 0 1.131478 0.005674 3.681995 5 6 0 -0.090481 0.018388 4.344515 6 6 0 -1.270759 0.007679 3.597664 7 6 0 -1.220134 -0.009523 2.202949 8 1 0 -2.146538 -0.019139 1.633688 9 1 0 -2.234611 0.016052 4.099995 10 1 0 -0.126464 0.038624 5.430051 11 1 0 2.069556 0.009097 4.228726 12 6 0 2.527672 0.018627 1.642885 13 8 0 3.566891 -0.247597 2.219792 14 1 0 2.546435 0.292119 0.567886 15 1 0 0.481748 0.870230 -0.417039 16 1 0 0.535074 -0.893177 -0.401927 17 1 0 -1.020591 -0.056377 -0.382217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514405 0.000000 3 C 2.568043 1.413713 0.000000 4 C 3.849687 2.444484 1.403668 0.000000 5 C 4.344324 2.830325 2.429115 1.390064 0.000000 6 C 3.815438 2.438617 2.790270 2.403718 1.396766 7 C 2.518742 1.399429 2.409850 2.778108 2.421404 8 H 2.699384 2.148742 3.397009 3.865432 3.402552 9 H 4.669986 3.415818 3.877147 3.391959 2.158028 10 H 5.430553 3.916618 3.414248 2.153881 1.086321 11 H 4.705336 3.412922 2.139111 1.085779 2.163158 12 C 3.011325 2.532086 1.483279 2.471335 3.762117 13 O 4.203529 3.644453 2.390375 2.851916 4.238109 14 H 2.624419 2.734922 2.206652 3.432467 4.614237 15 H 1.096842 2.178234 2.925337 4.239303 4.870880 16 H 1.096026 2.178026 2.895988 4.223986 4.873498 17 H 1.094000 2.154956 3.459364 4.599247 4.817955 6 7 8 9 10 6 C 0.000000 7 C 1.395740 0.000000 8 H 2.150561 1.087371 0.000000 9 H 1.086930 2.151419 2.468131 0.000000 10 H 2.160558 3.407729 4.300745 2.492757 0.000000 11 H 3.399404 3.863441 4.950804 4.306097 2.503309 12 C 4.271927 3.789526 4.674371 5.358799 4.624658 13 O 5.036523 4.792971 5.747955 6.104269 4.901894 14 H 4.881745 4.117214 4.822531 5.950664 5.554215 15 H 4.464652 3.245721 3.450267 5.339646 5.937167 16 H 4.479878 3.262971 3.478320 5.363316 5.942883 17 H 3.988251 2.593279 2.309332 4.644278 5.881407 11 12 13 14 15 11 H 0.000000 12 C 2.626125 0.000000 13 O 2.518675 1.218062 0.000000 14 H 3.702603 1.109402 2.015296 0.000000 15 H 4.984558 3.025611 4.209576 2.359496 0.000000 16 H 4.961016 2.997181 4.059816 2.528050 1.764278 17 H 5.551044 4.086176 5.277500 3.707805 1.765455 16 17 16 H 0.000000 17 H 1.766555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4838055 1.5524675 0.9633519 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8591116862 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001405 -0.000527 -0.000219 Rot= 1.000000 0.000019 -0.000120 -0.000058 Ang= 0.02 deg. 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) = -384.887578672 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037508 -0.000013723 -0.000019764 2 6 0.000011956 0.000037209 -0.000022477 3 6 0.000077922 0.004965961 0.000319590 4 6 0.000075672 -0.002504863 0.000073696 5 6 0.000051605 0.000008008 -0.000010869 6 6 -0.000010604 -0.000010303 -0.000041791 7 6 -0.000024363 -0.000007615 0.000020532 8 1 -0.000001415 -0.000000328 -0.000005579 9 1 0.000005520 0.000003177 -0.000005124 10 1 0.000007554 -0.000003541 -0.000001618 11 1 0.000011402 -0.000002218 0.000008597 12 6 -0.000491305 -0.005404006 -0.001185660 13 8 0.000330786 0.002941957 0.000855989 14 1 -0.000009898 -0.000005501 0.000020721 15 1 -0.000004008 -0.000006809 0.000002744 16 1 0.000000723 0.000004244 -0.000002207 17 1 0.000005959 -0.000001649 -0.000006779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404006 RMS 0.001183325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384755 RMS 0.000505219 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 4 out of 61 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 DE= -1.34D-06 DEPred=-1.52D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-03 DXNew= 6.5904D-01 1.9723D-02 Trust test= 8.82D-01 RLast= 6.57D-03 DXMaxT set to 3.92D-01 ITU= 1 1 0 Eigenvalues --- 0.00150 0.01475 0.01557 0.02006 0.02102 Eigenvalues --- 0.02123 0.02143 0.02147 0.02162 0.02184 Eigenvalues --- 0.04486 0.06949 0.07093 0.15822 0.15870 Eigenvalues --- 0.15984 0.16000 0.16006 0.16026 0.16043 Eigenvalues --- 0.16863 0.22014 0.22439 0.23477 0.24806 Eigenvalues --- 0.25723 0.28147 0.31300 0.33035 0.33939 Eigenvalues --- 0.34115 0.34355 0.35117 0.35166 0.35229 Eigenvalues --- 0.35358 0.39765 0.42301 0.43336 0.44816 Eigenvalues --- 0.45833 0.46365 0.48053 0.968801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.22504667D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79463 0.20537 Iteration 1 RMS(Cart)= 0.00032042 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00003 0.00009 -0.00002 0.00006 2.86187 R2 2.07273 -0.00001 -0.00002 0.00001 -0.00001 2.07272 R3 2.07119 -0.00000 -0.00001 0.00000 -0.00001 2.07118 R4 2.06736 -0.00000 0.00001 -0.00001 -0.00001 2.06735 R5 2.67153 0.00005 0.00022 -0.00012 0.00009 2.67162 R6 2.64454 0.00000 -0.00005 0.00006 0.00002 2.64456 R7 2.65255 -0.00001 0.00002 -0.00002 0.00000 2.65255 R8 2.80299 -0.00008 0.00004 -0.00022 -0.00018 2.80281 R9 2.62684 -0.00005 -0.00004 -0.00005 -0.00009 2.62675 R10 2.05183 0.00001 0.00002 0.00001 0.00003 2.05185 R11 2.63951 0.00004 -0.00003 0.00009 0.00006 2.63957 R12 2.05285 -0.00000 0.00001 -0.00001 -0.00001 2.05284 R13 2.63757 -0.00001 0.00000 -0.00005 -0.00005 2.63752 R14 2.05400 -0.00001 -0.00001 -0.00001 -0.00002 2.05398 R15 2.05483 0.00000 0.00000 0.00001 0.00001 2.05484 R16 2.30180 0.00004 -0.00005 0.00009 0.00004 2.30184 R17 2.09647 -0.00002 -0.00005 -0.00001 -0.00006 2.09641 A1 1.95598 -0.00000 0.00004 -0.00008 -0.00004 1.95594 A2 1.95657 0.00000 0.00008 -0.00006 0.00002 1.95659 A3 1.92639 0.00001 -0.00001 0.00008 0.00007 1.92646 A4 1.86984 -0.00000 0.00006 -0.00009 -0.00003 1.86981 A5 1.87416 -0.00000 -0.00010 0.00008 -0.00001 1.87415 A6 1.87688 -0.00001 -0.00008 0.00007 -0.00001 1.87687 A7 2.13864 0.00007 0.00024 -0.00009 0.00015 2.13879 A8 2.08704 -0.00003 -0.00020 0.00009 -0.00011 2.08693 A9 2.05743 -0.00004 -0.00005 -0.00001 -0.00006 2.05737 A10 2.10088 0.00006 -0.00003 0.00011 0.00009 2.10097 A11 2.12659 0.00003 0.00025 -0.00018 0.00006 2.12666 A12 2.05465 -0.00005 -0.00022 0.00008 -0.00014 2.05451 A13 2.10831 -0.00004 0.00002 -0.00009 -0.00007 2.10824 A14 2.05785 0.00002 0.00003 0.00001 0.00004 2.05789 A15 2.11702 0.00002 -0.00005 0.00008 0.00003 2.11705 A16 2.08048 0.00000 -0.00001 0.00003 0.00002 2.08050 A17 2.10082 -0.00001 0.00001 -0.00007 -0.00005 2.10077 A18 2.10188 0.00001 0.00000 0.00003 0.00003 2.10191 A19 2.09873 0.00003 0.00005 0.00001 0.00006 2.09879 A20 2.09688 -0.00001 -0.00004 0.00003 -0.00002 2.09686 A21 2.08757 -0.00001 -0.00000 -0.00004 -0.00004 2.08753 A22 2.12034 -0.00001 0.00002 -0.00005 -0.00004 2.12031 A23 2.07726 0.00000 -0.00003 0.00003 0.00000 2.07726 A24 2.08558 0.00001 0.00001 0.00002 0.00003 2.08561 A25 2.16738 -0.00002 -0.00011 0.00000 -0.00011 2.16727 A26 2.02313 0.00002 0.00012 -0.00015 -0.00003 2.02309 A27 2.09254 0.00004 -0.00001 0.00015 0.00014 2.09268 D1 -1.09250 0.00001 -0.00056 -0.00028 -0.00085 -1.09335 D2 2.06335 -0.00001 -0.00010 -0.00021 -0.00032 2.06303 D3 1.01089 0.00001 -0.00040 -0.00050 -0.00091 1.00999 D4 -2.11644 -0.00001 0.00006 -0.00043 -0.00037 -2.11681 D5 3.10270 0.00001 -0.00046 -0.00039 -0.00085 3.10184 D6 -0.02464 -0.00001 0.00000 -0.00032 -0.00032 -0.02496 D7 3.13390 0.00039 0.00017 0.00029 0.00045 3.13436 D8 0.04303 -0.00053 0.00020 0.00001 0.00020 0.04323 D9 -0.02172 0.00041 -0.00029 0.00022 -0.00007 -0.02179 D10 -3.11259 -0.00051 -0.00026 -0.00006 -0.00032 -3.11291 D11 -3.13712 -0.00014 -0.00020 -0.00017 -0.00037 -3.13748 D12 0.00107 -0.00008 -0.00020 -0.00011 -0.00031 0.00076 D13 0.01808 -0.00016 0.00024 -0.00010 0.00014 0.01822 D14 -3.12693 -0.00010 0.00024 -0.00004 0.00020 -3.12673 D15 0.01251 -0.00042 0.00014 -0.00021 -0.00007 0.01244 D16 -3.13250 -0.00036 0.00011 -0.00022 -0.00010 -3.13260 D17 3.10543 0.00046 0.00013 0.00005 0.00017 3.10561 D18 -0.03957 0.00052 0.00010 0.00005 0.00014 -0.03943 D19 -2.87687 -0.00248 -0.00003 0.00027 0.00025 -2.87662 D20 0.24648 0.00045 -0.00036 0.00058 0.00021 0.24670 D21 0.31416 -0.00338 -0.00000 0.00000 0.00000 0.31416 D22 -2.84568 -0.00045 -0.00034 0.00030 -0.00004 -2.84572 D23 0.00112 0.00017 0.00006 0.00008 0.00014 0.00126 D24 -3.13814 0.00011 -0.00003 -0.00000 -0.00003 -3.13817 D25 -3.13695 0.00011 0.00010 0.00008 0.00018 -3.13677 D26 0.00698 0.00005 -0.00000 0.00000 0.00000 0.00698 D27 -0.00497 0.00008 -0.00012 0.00005 -0.00007 -0.00504 D28 3.14019 -0.00003 -0.00006 -0.00002 -0.00008 3.14011 D29 3.13429 0.00014 -0.00002 0.00013 0.00010 3.13439 D30 -0.00374 0.00003 0.00004 0.00006 0.00010 -0.00364 D31 -0.00493 -0.00009 -0.00004 -0.00003 -0.00007 -0.00500 D32 3.14009 -0.00015 -0.00004 -0.00009 -0.00013 3.13996 D33 3.13312 0.00003 -0.00010 0.00003 -0.00007 3.13306 D34 -0.00504 -0.00003 -0.00009 -0.00003 -0.00012 -0.00517 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-5.011907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,16) 1.096 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4137 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4037 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4833 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3901 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3957 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2181 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1094 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0694 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.1031 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3738 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1342 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.3817 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5348 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 119.5784 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8819 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3716 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.8447 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7227 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 120.7974 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.9059 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.2964 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2029 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3682 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4287 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2485 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1423 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6088 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4868 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0182 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4947 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1816 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9166 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.8936 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -62.5959 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.2211 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 57.92 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.2631 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 177.7715 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.4116 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.5595 -DE/DX = 0.0004 ! ! D8 D(1,2,3,12) 2.4654 -DE/DX = -0.0005 ! ! D9 D(7,2,3,4) -1.2443 -DE/DX = 0.0004 ! ! D10 D(7,2,3,12) -178.3384 -DE/DX = -0.0005 ! ! D11 D(1,2,7,6) -179.7435 -DE/DX = -0.0001 ! ! D12 D(1,2,7,8) 0.0612 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.0357 -DE/DX = -0.0002 ! ! D14 D(3,2,7,8) -179.1596 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.7167 -DE/DX = -0.0004 ! ! D16 D(2,3,4,11) -179.4787 -DE/DX = -0.0004 ! ! D17 D(12,3,4,5) 177.9282 -DE/DX = 0.0005 ! ! D18 D(12,3,4,11) -2.2673 -DE/DX = 0.0005 ! ! D19 D(2,3,12,13) -164.8323 -DE/DX = -0.0025 ! ! D20 D(2,3,12,14) 14.1224 -DE/DX = 0.0004 ! ! D21 D(4,3,12,13) 17.9999 -DE/DX = -0.0034 ! ! D22 D(4,3,12,14) -163.0455 -DE/DX = -0.0005 ! ! D23 D(3,4,5,6) 0.0641 -DE/DX = 0.0002 ! ! D24 D(3,4,5,10) -179.8021 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.7338 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.4 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.2846 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.9196 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.5815 -DE/DX = 0.0001 ! ! D30 D(10,5,6,9) -0.2143 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.2822 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9141 -DE/DX = -0.0001 ! ! D33 D(9,6,7,2) 179.5147 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.2891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00882672 RMS(Int)= 0.00772125 Iteration 2 RMS(Cart)= 0.00021304 RMS(Int)= 0.00771880 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771880 Iteration 1 RMS(Cart)= 0.00376041 RMS(Int)= 0.00327240 Iteration 2 RMS(Cart)= 0.00159912 RMS(Int)= 0.00365012 Iteration 3 RMS(Cart)= 0.00067910 RMS(Int)= 0.00400158 Iteration 4 RMS(Cart)= 0.00028824 RMS(Int)= 0.00417586 Iteration 5 RMS(Cart)= 0.00012231 RMS(Int)= 0.00425366 Iteration 6 RMS(Cart)= 0.00005190 RMS(Int)= 0.00428732 Iteration 7 RMS(Cart)= 0.00002202 RMS(Int)= 0.00430171 Iteration 8 RMS(Cart)= 0.00000934 RMS(Int)= 0.00430784 Iteration 9 RMS(Cart)= 0.00000396 RMS(Int)= 0.00431044 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00431155 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00431202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005945 -0.023179 0.002876 2 6 0 0.000517 -0.013065 1.517272 3 6 0 1.189996 -0.019942 2.281703 4 6 0 1.130590 0.013040 3.683910 5 6 0 -0.091972 0.022479 4.345266 6 6 0 -1.271456 0.003492 3.597609 7 6 0 -1.219301 -0.015374 2.203177 8 1 0 -2.145075 -0.027345 1.632925 9 1 0 -2.235803 0.009979 4.098998 10 1 0 -0.128947 0.047964 5.430656 11 1 0 2.067964 0.025724 4.231746 12 6 0 2.529035 0.037764 1.646474 13 8 0 3.561091 -0.302042 2.197433 14 1 0 2.542907 0.315779 0.572591 15 1 0 0.483142 0.872356 -0.413474 16 1 0 0.539244 -0.890960 -0.401857 17 1 0 -1.017745 -0.056670 -0.381523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514439 0.000000 3 C 2.568080 1.413953 0.000000 4 C 3.849175 2.443782 1.403853 0.000000 5 C 4.343733 2.829729 2.429719 1.390014 0.000000 6 C 3.815045 2.438440 2.791219 2.403615 1.396615 7 C 2.518454 1.399438 2.410580 2.777655 2.420918 8 H 2.698882 2.148754 3.397597 3.864991 3.402133 9 H 4.669555 3.415694 3.878086 3.391888 2.157965 10 H 5.429922 3.916001 3.414693 2.153781 1.086319 11 H 4.705067 3.412362 2.139061 1.085797 2.162920 12 C 3.011828 2.532327 1.483197 2.471317 3.762099 13 O 4.187232 3.636457 2.389304 2.866396 4.250103 14 H 2.622144 2.732088 2.205480 3.430248 4.611040 15 H 1.096835 2.178228 2.925717 4.236293 4.868126 16 H 1.096021 2.178069 2.895452 4.226157 4.875242 17 H 1.093995 2.155036 3.459514 4.598690 4.817245 6 7 8 9 10 6 C 0.000000 7 C 1.395534 0.000000 8 H 2.150382 1.087377 0.000000 9 H 1.086921 2.151291 2.468023 0.000000 10 H 2.160409 3.407272 4.300373 2.492709 0.000000 11 H 3.399170 3.863016 4.950393 4.305842 2.502858 12 C 4.272216 3.789824 4.674583 5.359041 4.624392 13 O 5.040571 4.788983 5.740598 6.108787 4.918599 14 H 4.878280 4.113718 4.818632 5.946858 5.550795 15 H 4.463443 3.245495 3.450324 5.338423 5.933644 16 H 4.480447 3.262719 3.477318 5.363792 5.945273 17 H 3.987665 2.592875 2.308621 4.643616 5.880674 11 12 13 14 15 11 H 0.000000 12 C 2.626093 0.000000 13 O 2.544659 1.218263 0.000000 14 H 3.701232 1.109374 2.014576 0.000000 15 H 4.980615 3.020862 4.203549 2.350475 0.000000 16 H 4.964632 3.002908 4.029230 2.533857 1.764247 17 H 5.550733 4.086727 5.260890 3.705036 1.765438 16 17 16 H 0.000000 17 H 1.766541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4879878 1.5495683 0.9641270 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8398356254 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.005489 -0.000301 -0.001390 Rot= 0.999997 -0.000285 -0.000603 0.002494 Ang= -0.30 deg. 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) = -384.886574507 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012031 -0.000076488 0.000012199 2 6 0.000149304 -0.000130435 -0.000233062 3 6 -0.000374600 0.010140877 0.001582431 4 6 0.000404618 -0.003396368 -0.000158730 5 6 -0.000030847 -0.000119949 0.000162037 6 6 -0.000033410 0.000095875 0.000117749 7 6 0.000099903 -0.000274853 -0.000065935 8 1 0.000022928 -0.000052303 -0.000026405 9 1 0.000011799 0.000014715 0.000008320 10 1 0.000010842 0.000024708 0.000000331 11 1 0.000008828 -0.000086785 0.000148447 12 6 -0.001673866 -0.016356882 -0.004596176 13 8 0.000896589 0.006811079 0.002286774 14 1 0.000489338 0.003375094 0.000792690 15 1 0.000010220 0.000023820 -0.000020334 16 1 0.000016833 -0.000001909 0.000003498 17 1 0.000003551 0.000009804 -0.000013834 ------------------------------------------------------------------- Cartesian Forces: Max 0.016356882 RMS 0.003047517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007664474 RMS 0.001267915 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.01477 0.01558 0.02006 0.02102 Eigenvalues --- 0.02123 0.02143 0.02147 0.02162 0.02184 Eigenvalues --- 0.04515 0.06950 0.07093 0.15821 0.15870 Eigenvalues --- 0.15984 0.16000 0.16006 0.16025 0.16043 Eigenvalues --- 0.16859 0.22015 0.22436 0.23480 0.24782 Eigenvalues --- 0.25721 0.28132 0.31299 0.33035 0.33939 Eigenvalues --- 0.34115 0.34355 0.35117 0.35166 0.35229 Eigenvalues --- 0.35358 0.39764 0.42297 0.43336 0.44816 Eigenvalues --- 0.45833 0.46364 0.48053 0.968801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76370498D-04 EMin= 1.50207566D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01845560 RMS(Int)= 0.00078992 Iteration 2 RMS(Cart)= 0.00075482 RMS(Int)= 0.00019911 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00019911 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00002 0.00000 -0.00027 -0.00027 2.86161 R2 2.07272 0.00003 0.00000 0.00032 0.00032 2.07304 R3 2.07118 0.00001 0.00000 -0.00007 -0.00007 2.07111 R4 2.06735 0.00000 0.00000 -0.00003 -0.00003 2.06732 R5 2.67198 -0.00018 0.00000 -0.00084 -0.00084 2.67114 R6 2.64455 -0.00003 0.00000 -0.00014 -0.00014 2.64442 R7 2.65290 -0.00005 0.00000 -0.00070 -0.00069 2.65220 R8 2.80284 0.00015 0.00000 0.00032 0.00032 2.80316 R9 2.62675 0.00006 0.00000 0.00044 0.00044 2.62718 R10 2.05186 0.00008 0.00000 0.00020 0.00020 2.05206 R11 2.63922 0.00006 0.00000 0.00019 0.00019 2.63941 R12 2.05285 0.00000 0.00000 -0.00005 -0.00005 2.05280 R13 2.63718 0.00023 0.00000 0.00045 0.00045 2.63762 R14 2.05398 -0.00001 0.00000 -0.00007 -0.00007 2.05392 R15 2.05485 -0.00001 0.00000 0.00005 0.00005 2.05490 R16 2.30218 -0.00011 0.00000 -0.00060 -0.00060 2.30159 R17 2.09641 0.00008 0.00000 0.00058 0.00058 2.09699 A1 1.95594 0.00001 0.00000 -0.00060 -0.00060 1.95533 A2 1.95659 -0.00002 0.00000 -0.00048 -0.00048 1.95611 A3 1.92646 0.00002 0.00000 0.00096 0.00096 1.92742 A4 1.86981 -0.00000 0.00000 -0.00055 -0.00055 1.86926 A5 1.87415 -0.00002 0.00000 -0.00004 -0.00004 1.87411 A6 1.87687 0.00000 0.00000 0.00074 0.00074 1.87761 A7 2.13835 0.00006 0.00000 -0.00142 -0.00142 2.13693 A8 2.08659 0.00014 0.00000 0.00195 0.00195 2.08854 A9 2.05814 -0.00021 0.00000 -0.00059 -0.00059 2.05755 A10 2.09935 0.00034 0.00000 0.00189 0.00187 2.10123 A11 2.12674 -0.00018 0.00000 -0.00117 -0.00120 2.12555 A12 2.05451 -0.00006 0.00000 0.00009 0.00007 2.05458 A13 2.10902 -0.00010 0.00000 -0.00124 -0.00124 2.10778 A14 2.05748 0.00018 0.00000 0.00191 0.00191 2.05939 A15 2.11667 -0.00007 0.00000 -0.00067 -0.00067 2.11601 A16 2.08058 -0.00009 0.00000 0.00012 0.00012 2.08070 A17 2.10073 0.00003 0.00000 -0.00040 -0.00040 2.10033 A18 2.10186 0.00006 0.00000 0.00028 0.00028 2.10215 A19 2.09848 0.00003 0.00000 0.00028 0.00027 2.09875 A20 2.09701 -0.00003 0.00000 -0.00008 -0.00008 2.09693 A21 2.08767 -0.00000 0.00000 -0.00018 -0.00018 2.08749 A22 2.12034 0.00005 0.00000 -0.00031 -0.00031 2.12002 A23 2.07726 -0.00006 0.00000 0.00006 0.00006 2.07732 A24 2.08558 0.00001 0.00000 0.00026 0.00026 2.08584 A25 2.16551 0.00045 0.00000 0.00201 0.00099 2.16650 A26 2.02152 0.00048 0.00000 0.00199 0.00097 2.02250 A27 2.09104 0.00002 0.00000 0.00389 0.00288 2.09392 D1 -1.09381 -0.00002 0.00000 -0.01005 -0.01005 -1.10386 D2 2.06349 0.00002 0.00000 -0.00581 -0.00581 2.05768 D3 1.00953 -0.00003 0.00000 -0.01153 -0.01153 0.99800 D4 -2.11635 0.00001 0.00000 -0.00728 -0.00728 -2.12364 D5 3.10138 -0.00002 0.00000 -0.01025 -0.01025 3.09113 D6 -0.02450 0.00002 0.00000 -0.00601 -0.00601 -0.03051 D7 3.12256 0.00063 0.00000 0.00993 0.00993 3.13250 D8 0.05987 -0.00092 0.00000 -0.00250 -0.00250 0.05737 D9 -0.03450 0.00059 0.00000 0.00578 0.00579 -0.02871 D10 -3.09719 -0.00096 0.00000 -0.00665 -0.00665 -3.10384 D11 -3.13334 -0.00021 0.00000 -0.00331 -0.00330 -3.13665 D12 0.00306 -0.00014 0.00000 -0.00248 -0.00248 0.00058 D13 0.02324 -0.00017 0.00000 0.00075 0.00075 0.02400 D14 -3.12354 -0.00010 0.00000 0.00158 0.00158 -3.12196 D15 0.02548 -0.00066 0.00000 -0.00908 -0.00908 0.01639 D16 -3.12145 -0.00062 0.00000 -0.00837 -0.00837 -3.12982 D17 3.09138 0.00083 0.00000 0.00279 0.00279 3.09417 D18 -0.05555 0.00086 0.00000 0.00350 0.00350 -0.05205 D19 -2.79967 -0.00613 0.00000 0.01221 0.01219 -2.78748 D20 0.23287 0.00406 0.00000 0.09632 0.09632 0.32919 D21 0.41888 -0.00766 0.00000 0.00000 -0.00000 0.41888 D22 -2.83177 0.00253 0.00000 0.08411 0.08413 -2.74764 D23 -0.00394 0.00028 0.00000 0.00559 0.00559 0.00165 D24 3.14149 0.00018 0.00000 0.00409 0.00408 -3.13761 D25 -3.14001 0.00024 0.00000 0.00484 0.00484 -3.13517 D26 0.00542 0.00015 0.00000 0.00334 0.00334 0.00876 D27 -0.00766 0.00015 0.00000 0.00103 0.00103 -0.00663 D28 3.14101 -0.00006 0.00000 -0.00166 -0.00166 3.13935 D29 3.13009 0.00025 0.00000 0.00254 0.00253 3.13263 D30 -0.00442 0.00003 0.00000 -0.00016 -0.00016 -0.00458 D31 -0.00236 -0.00021 0.00000 -0.00423 -0.00423 -0.00659 D32 -3.13874 -0.00028 0.00000 -0.00506 -0.00506 3.13939 D33 3.13220 0.00001 0.00000 -0.00155 -0.00155 3.13064 D34 -0.00418 -0.00006 0.00000 -0.00238 -0.00238 -0.00656 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.133649 0.001800 NO RMS Displacement 0.018457 0.001200 NO Predicted change in Energy=-2.933620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005450 -0.031846 0.002079 2 6 0 -0.001580 -0.013431 1.516249 3 6 0 1.187746 -0.020797 2.280090 4 6 0 1.131326 0.007966 3.682146 5 6 0 -0.090870 0.024536 4.344525 6 6 0 -1.271180 0.010227 3.597883 7 6 0 -1.220723 -0.012361 2.203208 8 1 0 -2.147074 -0.025403 1.633862 9 1 0 -2.234969 0.020750 4.100199 10 1 0 -0.126450 0.050520 5.429925 11 1 0 2.068882 0.012377 4.230008 12 6 0 2.526234 0.025110 1.642343 13 8 0 3.556107 -0.326979 2.188958 14 1 0 2.550876 0.386503 0.593448 15 1 0 0.477744 0.864667 -0.418186 16 1 0 0.545839 -0.897886 -0.396844 17 1 0 -1.017228 -0.073952 -0.384111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514298 0.000000 3 C 2.566570 1.413507 0.000000 4 C 3.848646 2.444390 1.403486 0.000000 5 C 4.343880 2.829940 2.428746 1.390246 0.000000 6 C 3.815935 2.438369 2.789957 2.403984 1.396714 7 C 2.519692 1.399366 2.409710 2.778453 2.421397 8 H 2.701132 2.148749 3.396859 3.865810 3.402669 9 H 4.670849 3.415551 3.876790 3.392178 2.157978 10 H 5.430072 3.916189 3.413745 2.153727 1.086293 11 H 4.704794 3.413497 2.140019 1.085902 2.162820 12 C 3.007999 2.531250 1.483368 2.471206 3.761785 13 O 4.180515 3.634279 2.389809 2.867292 4.250939 14 H 2.646494 2.743454 2.206532 3.420303 4.602220 15 H 1.097005 2.177807 2.927258 4.239555 4.869554 16 H 1.095986 2.177580 2.889171 4.219186 4.872047 17 H 1.093978 2.155592 3.458715 4.599722 4.819527 6 7 8 9 10 6 C 0.000000 7 C 1.395770 0.000000 8 H 2.150776 1.087406 0.000000 9 H 1.086886 2.151363 2.468334 0.000000 10 H 2.160650 3.407798 4.301020 2.492972 0.000000 11 H 3.399353 3.863939 4.951331 4.305816 2.502146 12 C 4.271383 3.788886 4.673588 5.358183 4.624192 13 O 5.039989 4.787201 5.738062 6.108218 4.920122 14 H 4.876098 4.120119 4.829375 5.944358 5.538273 15 H 4.462915 3.244330 3.448593 5.337303 5.935342 16 H 4.481526 3.265757 3.483787 5.366580 5.941606 17 H 3.990972 2.596041 2.313250 4.647677 5.883196 11 12 13 14 15 11 H 0.000000 12 C 2.627803 0.000000 13 O 2.548115 1.217947 0.000000 14 H 3.687392 1.109682 2.016234 0.000000 15 H 4.986364 3.024391 4.206369 2.355827 0.000000 16 H 4.955401 2.988673 4.009242 2.578858 1.763996 17 H 5.551723 4.083192 5.253580 3.728138 1.765534 16 17 16 H 0.000000 17 H 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4890468 1.5495406 0.9647501 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8574127461 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.005666 -0.006062 -0.002141 Rot= 0.999998 0.000424 -0.000442 0.002054 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.886863972 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084488 0.000060765 0.000043279 2 6 -0.000103768 -0.000115735 0.000019330 3 6 -0.000128562 0.006529663 0.000569821 4 6 0.000235952 -0.003279908 -0.000005286 5 6 -0.000140891 -0.000013294 -0.000005522 6 6 0.000053762 0.000011063 0.000079095 7 6 0.000050038 0.000014000 -0.000031203 8 1 0.000008963 0.000003736 0.000006856 9 1 -0.000002862 0.000000680 0.000025018 10 1 -0.000028750 0.000001598 0.000012913 11 1 -0.000033581 0.000005926 -0.000002679 12 6 -0.000405868 -0.007141167 -0.001927376 13 8 0.000386092 0.003881516 0.001273422 14 1 0.000036554 0.000039613 -0.000057744 15 1 0.000003189 0.000015570 -0.000014051 16 1 -0.000011373 -0.000012005 0.000004687 17 1 -0.000003382 -0.000002018 0.000009441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007141167 RMS 0.001569214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004491744 RMS 0.000671623 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.93D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 6.5904D-01 3.9706D-01 Trust test= 9.87D-01 RLast= 1.32D-01 DXMaxT set to 3.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.01480 0.01574 0.02011 0.02102 Eigenvalues --- 0.02123 0.02143 0.02147 0.02163 0.02184 Eigenvalues --- 0.04479 0.06955 0.07087 0.15821 0.15870 Eigenvalues --- 0.15984 0.16000 0.16006 0.16025 0.16043 Eigenvalues --- 0.16855 0.22015 0.22438 0.23482 0.24797 Eigenvalues --- 0.25717 0.28141 0.31301 0.33034 0.33939 Eigenvalues --- 0.34115 0.34355 0.35117 0.35166 0.35229 Eigenvalues --- 0.35358 0.39759 0.42300 0.43340 0.44816 Eigenvalues --- 0.45832 0.46363 0.48054 0.968831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.93479053D-07 EMin= 1.50350818D-03 Quartic linear search produced a step of 0.00539. Iteration 1 RMS(Cart)= 0.00056879 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86161 -0.00004 -0.00000 -0.00011 -0.00011 2.86150 R2 2.07304 0.00002 0.00000 0.00004 0.00004 2.07308 R3 2.07111 0.00000 -0.00000 0.00001 0.00001 2.07112 R4 2.06732 0.00000 -0.00000 0.00000 0.00000 2.06732 R5 2.67114 -0.00005 -0.00000 -0.00002 -0.00002 2.67112 R6 2.64442 -0.00002 -0.00000 -0.00006 -0.00007 2.64435 R7 2.65220 -0.00002 -0.00000 -0.00002 -0.00002 2.65218 R8 2.80316 0.00022 0.00000 0.00055 0.00056 2.80371 R9 2.62718 0.00011 0.00000 0.00021 0.00021 2.62740 R10 2.05206 -0.00003 0.00000 -0.00007 -0.00006 2.05199 R11 2.63941 -0.00009 0.00000 -0.00023 -0.00023 2.63918 R12 2.05280 0.00001 -0.00000 0.00004 0.00004 2.05284 R13 2.63762 0.00005 0.00000 0.00008 0.00008 2.63771 R14 2.05392 0.00001 -0.00000 0.00003 0.00003 2.05395 R15 2.05490 -0.00001 0.00000 -0.00003 -0.00003 2.05487 R16 2.30159 -0.00022 -0.00000 -0.00023 -0.00023 2.30136 R17 2.09699 0.00007 0.00000 0.00020 0.00021 2.09720 A1 1.95533 0.00002 -0.00000 0.00020 0.00020 1.95553 A2 1.95611 -0.00001 -0.00000 -0.00007 -0.00008 1.95604 A3 1.92742 -0.00002 0.00001 -0.00015 -0.00014 1.92728 A4 1.86926 0.00001 -0.00000 0.00012 0.00011 1.86937 A5 1.87411 0.00000 -0.00000 -0.00001 -0.00001 1.87410 A6 1.87761 0.00000 0.00000 -0.00009 -0.00009 1.87752 A7 2.13693 -0.00008 -0.00001 -0.00030 -0.00030 2.13663 A8 2.08854 0.00008 0.00001 0.00025 0.00026 2.08880 A9 2.05755 -0.00000 -0.00000 0.00007 0.00007 2.05762 A10 2.10123 0.00003 0.00001 -0.00013 -0.00012 2.10111 A11 2.12555 0.00000 -0.00001 0.00010 0.00009 2.12564 A12 2.05458 0.00004 0.00000 0.00002 0.00002 2.05460 A13 2.10778 -0.00002 -0.00001 0.00006 0.00005 2.10783 A14 2.05939 0.00002 0.00001 0.00008 0.00009 2.05948 A15 2.11601 -0.00001 -0.00000 -0.00014 -0.00014 2.11587 A16 2.08070 -0.00000 0.00000 0.00001 0.00001 2.08072 A17 2.10033 0.00003 -0.00000 0.00016 0.00016 2.10049 A18 2.10215 -0.00003 0.00000 -0.00018 -0.00017 2.10197 A19 2.09875 -0.00001 0.00000 -0.00006 -0.00006 2.09869 A20 2.09693 -0.00002 -0.00000 -0.00011 -0.00012 2.09682 A21 2.08749 0.00003 -0.00000 0.00018 0.00017 2.08767 A22 2.12002 0.00002 -0.00000 0.00006 0.00006 2.12008 A23 2.07732 -0.00001 0.00000 -0.00003 -0.00003 2.07728 A24 2.08584 -0.00001 0.00000 -0.00002 -0.00002 2.08581 A25 2.16650 0.00009 0.00001 0.00015 0.00015 2.16665 A26 2.02250 0.00003 0.00001 0.00015 0.00015 2.02265 A27 2.09392 -0.00004 0.00002 -0.00030 -0.00029 2.09363 D1 -1.10386 0.00003 -0.00005 0.00175 0.00169 -1.10217 D2 2.05768 -0.00004 -0.00003 0.00009 0.00006 2.05775 D3 0.99800 0.00005 -0.00006 0.00199 0.00193 0.99993 D4 -2.12364 -0.00002 -0.00004 0.00034 0.00030 -2.12334 D5 3.09113 0.00003 -0.00006 0.00172 0.00167 3.09280 D6 -0.03051 -0.00004 -0.00003 0.00007 0.00003 -0.03047 D7 3.13250 0.00048 0.00005 -0.00150 -0.00145 3.13105 D8 0.05737 -0.00073 -0.00001 -0.00122 -0.00124 0.05613 D9 -0.02871 0.00054 0.00003 0.00013 0.00016 -0.02855 D10 -3.10384 -0.00067 -0.00004 0.00041 0.00037 -3.10347 D11 -3.13665 -0.00016 -0.00002 0.00117 0.00115 -3.13550 D12 0.00058 -0.00008 -0.00001 0.00095 0.00093 0.00151 D13 0.02400 -0.00022 0.00000 -0.00041 -0.00041 0.02359 D14 -3.12196 -0.00014 0.00001 -0.00063 -0.00062 -3.12258 D15 0.01639 -0.00055 -0.00005 0.00028 0.00023 0.01662 D16 -3.12982 -0.00047 -0.00005 0.00020 0.00015 -3.12967 D17 3.09417 0.00061 0.00002 0.00001 0.00003 3.09420 D18 -0.05205 0.00069 0.00002 -0.00007 -0.00005 -0.05210 D19 -2.78748 -0.00331 0.00007 -0.00028 -0.00021 -2.78769 D20 0.32919 0.00061 0.00052 -0.00011 0.00041 0.32960 D21 0.41888 -0.00449 -0.00000 0.00000 0.00000 0.41888 D22 -2.74764 -0.00057 0.00045 0.00017 0.00063 -2.74702 D23 0.00165 0.00021 0.00003 -0.00040 -0.00037 0.00128 D24 -3.13761 0.00015 0.00002 -0.00009 -0.00007 -3.13768 D25 -3.13517 0.00013 0.00003 -0.00032 -0.00029 -3.13546 D26 0.00876 0.00007 0.00002 -0.00001 0.00001 0.00877 D27 -0.00663 0.00011 0.00001 0.00012 0.00012 -0.00650 D28 3.13935 -0.00003 -0.00001 0.00037 0.00037 3.13972 D29 3.13263 0.00018 0.00001 -0.00019 -0.00018 3.13245 D30 -0.00458 0.00003 -0.00000 0.00006 0.00006 -0.00452 D31 -0.00659 -0.00011 -0.00002 0.00030 0.00027 -0.00631 D32 3.13939 -0.00018 -0.00003 0.00052 0.00049 3.13988 D33 3.13064 0.00004 -0.00001 0.00004 0.00003 3.13067 D34 -0.00656 -0.00004 -0.00001 0.00026 0.00025 -0.00632 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-2.874923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005605 -0.031663 0.002183 2 6 0 -0.001739 -0.014394 1.516305 3 6 0 1.187663 -0.021265 2.280007 4 6 0 1.131231 0.008142 3.682038 5 6 0 -0.091038 0.024600 4.344524 6 6 0 -1.271287 0.009979 3.598017 7 6 0 -1.220820 -0.012955 2.203304 8 1 0 -2.147166 -0.025776 1.633978 9 1 0 -2.235006 0.020756 4.100499 10 1 0 -0.126747 0.051023 5.429930 11 1 0 2.068706 0.013070 4.229966 12 6 0 2.526392 0.024780 1.642090 13 8 0 3.556378 -0.326642 2.188651 14 1 0 2.551149 0.386284 0.593121 15 1 0 0.478670 0.864737 -0.417510 16 1 0 0.545213 -0.897981 -0.397205 17 1 0 -1.017076 -0.072696 -0.384117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514238 0.000000 3 C 2.566291 1.413494 0.000000 4 C 3.848370 2.444285 1.403474 0.000000 5 C 4.343781 2.829897 2.428870 1.390359 0.000000 6 C 3.816046 2.438415 2.790082 2.403987 1.396594 7 C 2.519802 1.399331 2.409718 2.778352 2.421289 8 H 2.701336 2.148682 3.396831 3.865693 3.402537 9 H 4.671111 3.415666 3.876934 3.392170 2.157814 10 H 5.429991 3.916168 3.413930 2.153944 1.086315 11 H 4.704523 3.413423 2.140036 1.085868 2.162811 12 C 3.007797 2.531561 1.483662 2.471464 3.762191 13 O 4.180388 3.634521 2.390066 2.867687 4.251447 14 H 2.646447 2.744094 2.206984 3.420610 4.602716 15 H 1.097026 2.177913 2.926477 4.238618 4.869021 16 H 1.095990 2.177476 2.889435 4.219561 4.872368 17 H 1.093978 2.155437 3.458479 4.599497 4.819446 6 7 8 9 10 6 C 0.000000 7 C 1.395814 0.000000 8 H 2.150788 1.087389 0.000000 9 H 1.086903 2.151525 2.468523 0.000000 10 H 2.160454 3.407669 4.300842 2.492601 0.000000 11 H 3.399253 3.863809 4.951186 4.305666 2.502273 12 C 4.271794 3.789192 4.673838 5.358609 4.624669 13 O 5.040434 4.787508 5.738345 6.108681 4.920766 14 H 4.876681 4.120659 4.829839 5.944963 5.538796 15 H 4.462892 3.244576 3.449149 5.337484 5.934747 16 H 4.481725 3.265699 3.483583 5.366846 5.942024 17 H 3.991095 2.596117 2.313442 4.647995 5.883123 11 12 13 14 15 11 H 0.000000 12 C 2.628063 0.000000 13 O 2.548635 1.217826 0.000000 14 H 3.687639 1.109791 2.016052 0.000000 15 H 4.985236 3.023350 4.205205 2.354880 0.000000 16 H 4.955982 2.989194 4.010012 2.579508 1.764091 17 H 5.551501 4.083035 5.253580 3.727986 1.765545 16 17 16 H 0.000000 17 H 1.766922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4893453 1.5492530 0.9646761 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8505774836 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000114 -0.000504 -0.000044 Rot= 1.000000 0.000017 -0.000012 -0.000042 Ang= 0.01 deg. 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) = -384.886864274 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019739 -0.000009094 0.000011221 2 6 -0.000035299 0.000034640 0.000016229 3 6 -0.000026140 0.006500238 0.000568201 4 6 0.000188730 -0.003313951 0.000031580 5 6 -0.000032550 0.000004842 0.000004190 6 6 0.000008770 0.000003666 0.000023378 7 6 0.000021587 -0.000005516 -0.000025447 8 1 -0.000002400 -0.000004101 -0.000001305 9 1 -0.000001821 -0.000003850 -0.000000894 10 1 0.000000024 0.000000756 -0.000001054 11 1 -0.000007103 0.000001778 0.000004992 12 6 -0.000594393 -0.007007876 -0.001999537 13 8 0.000482864 0.003802907 0.001377544 14 1 -0.000014677 0.000003023 -0.000007125 15 1 -0.000000886 -0.000001995 0.000012427 16 1 -0.000001302 -0.000003894 -0.000008642 17 1 -0.000005144 -0.000001573 -0.000005756 ------------------------------------------------------------------- Cartesian Forces: Max 0.007007876 RMS 0.001557128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471981 RMS 0.000667150 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 5 out of 61 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 DE= -3.03D-07 DEPred=-2.87D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.31D-03 DXMaxT set to 3.97D-01 ITU= 0 1 0 Eigenvalues --- 0.00149 0.01478 0.01765 0.01996 0.02103 Eigenvalues --- 0.02129 0.02143 0.02153 0.02182 0.02202 Eigenvalues --- 0.04500 0.06959 0.07115 0.15627 0.15892 Eigenvalues --- 0.15999 0.16006 0.16022 0.16032 0.16333 Eigenvalues --- 0.17311 0.21995 0.22518 0.23432 0.23894 Eigenvalues --- 0.25624 0.28036 0.31120 0.32460 0.33980 Eigenvalues --- 0.34133 0.34368 0.35105 0.35161 0.35222 Eigenvalues --- 0.35328 0.36660 0.41936 0.43302 0.44716 Eigenvalues --- 0.45828 0.46274 0.47432 0.930221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.55428741D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05751 -0.05751 Iteration 1 RMS(Cart)= 0.00019413 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 -0.00001 -0.00001 -0.00003 -0.00004 2.86146 R2 2.07308 -0.00001 0.00000 -0.00002 -0.00002 2.07306 R3 2.07112 0.00001 0.00000 0.00002 0.00002 2.07114 R4 2.06732 0.00001 0.00000 0.00002 0.00002 2.06734 R5 2.67112 -0.00002 -0.00000 -0.00001 -0.00001 2.67110 R6 2.64435 -0.00002 -0.00000 -0.00006 -0.00007 2.64429 R7 2.65218 -0.00004 -0.00000 -0.00007 -0.00007 2.65211 R8 2.80371 0.00006 0.00003 0.00015 0.00018 2.80390 R9 2.62740 0.00003 0.00001 0.00006 0.00008 2.62748 R10 2.05199 -0.00000 -0.00000 -0.00001 -0.00001 2.05198 R11 2.63918 0.00000 -0.00001 -0.00003 -0.00004 2.63914 R12 2.05284 -0.00000 0.00000 -0.00000 0.00000 2.05284 R13 2.63771 0.00003 0.00000 0.00004 0.00004 2.63775 R14 2.05395 0.00000 0.00000 0.00000 0.00001 2.05395 R15 2.05487 0.00000 -0.00000 0.00001 0.00000 2.05487 R16 2.30136 -0.00007 -0.00001 -0.00008 -0.00009 2.30126 R17 2.09720 0.00001 0.00001 0.00003 0.00005 2.09725 A1 1.95553 -0.00002 0.00001 -0.00011 -0.00009 1.95544 A2 1.95604 0.00001 -0.00000 0.00007 0.00006 1.95610 A3 1.92728 0.00001 -0.00001 0.00004 0.00003 1.92731 A4 1.86937 0.00000 0.00001 0.00002 0.00002 1.86940 A5 1.87410 0.00000 -0.00000 0.00001 0.00001 1.87412 A6 1.87752 -0.00001 -0.00001 -0.00003 -0.00004 1.87748 A7 2.13663 -0.00001 -0.00002 -0.00012 -0.00013 2.13649 A8 2.08880 0.00003 0.00002 0.00008 0.00010 2.08890 A9 2.05762 -0.00002 0.00000 0.00003 0.00003 2.05765 A10 2.10111 0.00007 -0.00001 0.00002 0.00001 2.10112 A11 2.12564 -0.00000 0.00001 0.00001 0.00002 2.12565 A12 2.05460 -0.00000 0.00000 -0.00002 -0.00002 2.05458 A13 2.10783 -0.00004 0.00000 -0.00003 -0.00003 2.10780 A14 2.05948 0.00003 0.00001 0.00008 0.00008 2.05956 A15 2.11587 0.00001 -0.00001 -0.00004 -0.00005 2.11582 A16 2.08072 -0.00000 0.00000 0.00001 0.00001 2.08073 A17 2.10049 0.00000 0.00001 -0.00001 0.00000 2.10050 A18 2.10197 0.00000 -0.00001 -0.00001 -0.00002 2.10196 A19 2.09869 0.00001 -0.00000 -0.00001 -0.00001 2.09868 A20 2.09682 -0.00000 -0.00001 0.00001 0.00000 2.09682 A21 2.08767 -0.00001 0.00001 0.00000 0.00001 2.08768 A22 2.12008 -0.00001 0.00000 -0.00002 -0.00002 2.12006 A23 2.07728 0.00000 -0.00000 0.00001 0.00001 2.07729 A24 2.08581 0.00000 -0.00000 0.00001 0.00001 2.08583 A25 2.16665 0.00004 0.00001 0.00002 0.00003 2.16668 A26 2.02265 0.00000 0.00001 -0.00012 -0.00011 2.02254 A27 2.09363 0.00004 -0.00002 0.00010 0.00008 2.09371 D1 -1.10217 0.00002 0.00010 0.00018 0.00028 -1.10189 D2 2.05775 -0.00002 0.00000 0.00058 0.00058 2.05833 D3 0.99993 0.00002 0.00011 0.00017 0.00029 1.00022 D4 -2.12334 -0.00002 0.00002 0.00057 0.00059 -2.12275 D5 3.09280 0.00002 0.00010 0.00021 0.00030 3.09311 D6 -0.03047 -0.00001 0.00000 0.00060 0.00060 -0.02987 D7 3.13105 0.00051 -0.00008 0.00022 0.00014 3.13118 D8 0.05613 -0.00071 -0.00007 0.00007 -0.00000 0.05613 D9 -0.02855 0.00054 0.00001 -0.00017 -0.00016 -0.02871 D10 -3.10347 -0.00068 0.00002 -0.00032 -0.00030 -3.10376 D11 -3.13550 -0.00018 0.00007 -0.00017 -0.00011 -3.13560 D12 0.00151 -0.00010 0.00005 -0.00012 -0.00006 0.00145 D13 0.02359 -0.00021 -0.00002 0.00021 0.00018 0.02378 D14 -3.12258 -0.00013 -0.00004 0.00026 0.00023 -3.12236 D15 0.01662 -0.00056 0.00001 -0.00001 -0.00000 0.01662 D16 -3.12967 -0.00048 0.00001 0.00004 0.00005 -3.12962 D17 3.09420 0.00061 0.00000 0.00013 0.00013 3.09433 D18 -0.05210 0.00069 -0.00000 0.00019 0.00019 -0.05191 D19 -2.78769 -0.00329 -0.00001 0.00014 0.00013 -2.78756 D20 0.32960 0.00059 0.00002 0.00014 0.00017 0.32976 D21 0.41888 -0.00447 0.00000 0.00000 0.00000 0.41888 D22 -2.74702 -0.00059 0.00004 -0.00001 0.00003 -2.74699 D23 0.00128 0.00023 -0.00002 0.00016 0.00014 0.00142 D24 -3.13768 0.00015 -0.00000 0.00003 0.00002 -3.13765 D25 -3.13546 0.00014 -0.00002 0.00010 0.00009 -3.13538 D26 0.00877 0.00007 0.00000 -0.00003 -0.00003 0.00874 D27 -0.00650 0.00011 0.00001 -0.00012 -0.00012 -0.00662 D28 3.13972 -0.00004 0.00002 -0.00022 -0.00020 3.13952 D29 3.13245 0.00018 -0.00001 0.00001 -0.00000 3.13245 D30 -0.00452 0.00003 0.00000 -0.00009 -0.00008 -0.00460 D31 -0.00631 -0.00011 0.00002 -0.00006 -0.00005 -0.00636 D32 3.13988 -0.00019 0.00003 -0.00012 -0.00009 3.13979 D33 3.13067 0.00004 0.00000 0.00003 0.00003 3.13071 D34 -0.00632 -0.00004 0.00001 -0.00002 -0.00001 -0.00632 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.369841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,15) 1.097 -DE/DX = 0.0 ! ! R3 R(1,16) 1.096 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4135 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3993 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4837 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3958 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2178 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0439 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0727 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.425 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1073 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.3781 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.4196 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6795 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8929 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3846 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.79 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7699 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.9993 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.2302 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2162 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3495 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4341 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2461 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1388 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6145 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4716 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0195 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5084 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1401 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.8894 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.956 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -63.1495 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 117.9001 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 57.2919 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.6585 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 177.2046 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.7459 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.3958 -DE/DX = 0.0005 ! ! D8 D(1,2,3,12) 3.2162 -DE/DX = -0.0007 ! ! D9 D(7,2,3,4) -1.6359 -DE/DX = 0.0005 ! ! D10 D(7,2,3,12) -177.8155 -DE/DX = -0.0007 ! ! D11 D(1,2,7,6) -179.6508 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 0.0868 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.3517 -DE/DX = -0.0002 ! ! D14 D(3,2,7,8) -178.9108 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.9525 -DE/DX = -0.0006 ! ! D16 D(2,3,4,11) -179.3168 -DE/DX = -0.0005 ! ! D17 D(12,3,4,5) 177.2844 -DE/DX = 0.0006 ! ! D18 D(12,3,4,11) -2.985 -DE/DX = 0.0007 ! ! D19 D(2,3,12,13) -159.7229 -DE/DX = -0.0033 ! ! D20 D(2,3,12,14) 18.8846 -DE/DX = 0.0006 ! ! D21 D(4,3,12,13) 23.9999 -DE/DX = -0.0045 ! ! D22 D(4,3,12,14) -157.3926 -DE/DX = -0.0006 ! ! D23 D(3,4,5,6) 0.0732 -DE/DX = 0.0002 ! ! D24 D(3,4,5,10) -179.7756 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.6487 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.5026 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.3726 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.8926 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.476 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.2588 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.3618 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.902 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.3744 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.3619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00893053 RMS(Int)= 0.00772164 Iteration 2 RMS(Cart)= 0.00021189 RMS(Int)= 0.00771915 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771915 Iteration 1 RMS(Cart)= 0.00380953 RMS(Int)= 0.00327295 Iteration 2 RMS(Cart)= 0.00162095 RMS(Int)= 0.00365075 Iteration 3 RMS(Cart)= 0.00068860 RMS(Int)= 0.00400233 Iteration 4 RMS(Cart)= 0.00029234 RMS(Int)= 0.00417670 Iteration 5 RMS(Cart)= 0.00012407 RMS(Int)= 0.00425456 Iteration 6 RMS(Cart)= 0.00005265 RMS(Int)= 0.00428824 Iteration 7 RMS(Cart)= 0.00002234 RMS(Int)= 0.00430265 Iteration 8 RMS(Cart)= 0.00000948 RMS(Int)= 0.00430878 Iteration 9 RMS(Cart)= 0.00000402 RMS(Int)= 0.00431139 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00431249 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00431296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009101 -0.031218 0.004242 2 6 0 0.000148 -0.017116 1.518367 3 6 0 1.189453 -0.025353 2.282630 4 6 0 1.129992 0.015265 3.684443 5 6 0 -0.093103 0.028714 4.345545 6 6 0 -1.272319 0.005883 3.598085 7 6 0 -1.219842 -0.018859 2.203678 8 1 0 -2.145376 -0.033947 1.633083 9 1 0 -2.236672 0.014870 4.099390 10 1 0 -0.130095 0.060599 5.430763 11 1 0 2.066536 0.029496 4.233796 12 6 0 2.528128 0.043229 1.646371 13 8 0 3.549047 -0.378775 2.159271 14 1 0 2.546558 0.409246 0.598808 15 1 0 0.482272 0.866267 -0.412976 16 1 0 0.549457 -0.896481 -0.396450 17 1 0 -1.013154 -0.071818 -0.383264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514218 0.000000 3 C 2.565993 1.413723 0.000000 4 C 3.847394 2.443253 1.403662 0.000000 5 C 4.342920 2.829087 2.429711 1.390395 0.000000 6 C 3.815642 2.438222 2.791365 2.403881 1.396341 7 C 2.519519 1.399296 2.410597 2.777688 2.420619 8 H 2.700907 2.148654 3.397509 3.865041 3.401941 9 H 4.670745 3.415562 3.878217 3.392139 2.157700 10 H 5.429083 3.915335 3.414578 2.153952 1.086316 11 H 4.703813 3.412577 2.139937 1.085866 2.162528 12 C 3.007928 2.531939 1.483772 2.471701 3.762526 13 O 4.158866 3.624395 2.389101 2.886736 4.267446 14 H 2.643143 2.740726 2.205870 3.418043 4.598984 15 H 1.097014 2.177819 2.925983 4.234689 4.865806 16 H 1.096001 2.177510 2.888932 4.221610 4.873950 17 H 1.093989 2.155452 3.458414 4.598576 4.818531 6 7 8 9 10 6 C 0.000000 7 C 1.395613 0.000000 8 H 2.150592 1.087391 0.000000 9 H 1.086906 2.151466 2.468479 0.000000 10 H 2.160180 3.407043 4.300311 2.492451 0.000000 11 H 3.398917 3.863159 4.950549 4.305331 2.501777 12 C 4.272468 3.789687 4.674160 5.359238 4.624725 13 O 5.046158 4.782657 5.729069 6.115027 4.942853 14 H 4.872595 4.116388 4.824975 5.940445 5.534782 15 H 4.461777 3.244614 3.449822 5.336570 5.930715 16 H 4.482124 3.265166 3.482111 5.367090 5.944258 17 H 3.990532 2.595726 2.312794 4.647440 5.882197 11 12 13 14 15 11 H 0.000000 12 C 2.628311 0.000000 13 O 2.582281 1.217960 0.000000 14 H 3.686158 1.109818 2.015193 0.000000 15 H 4.980217 3.017255 4.191860 2.343897 0.000000 16 H 4.959651 2.995215 3.974577 2.585319 1.764105 17 H 5.550855 4.083299 5.231862 3.723900 1.765554 16 17 16 H 0.000000 17 H 1.766917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4954849 1.5452323 0.9655932 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8261674083 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.007312 -0.000038 -0.001834 Rot= 0.999997 -0.000321 -0.000798 0.002389 Ang= -0.29 deg. 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) = -384.885664842 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009752 -0.000081070 0.000015296 2 6 0.000178214 -0.000176972 -0.000285219 3 6 -0.000473404 0.011556144 0.002199044 4 6 0.000533315 -0.004198082 -0.000203034 5 6 -0.000057967 -0.000114203 0.000198256 6 6 -0.000041233 0.000113898 0.000162747 7 6 0.000136835 -0.000267889 -0.000094339 8 1 0.000025520 -0.000049560 -0.000032470 9 1 0.000011954 0.000006020 0.000004597 10 1 0.000018248 0.000017569 -0.000000532 11 1 0.000005015 -0.000078805 0.000185371 12 6 -0.002233998 -0.017490683 -0.006377735 13 8 0.001271095 0.007433962 0.003207919 14 1 0.000602462 0.003292406 0.001060186 15 1 0.000010279 0.000027780 -0.000021604 16 1 0.000021400 -0.000002930 0.000002647 17 1 0.000002017 0.000012417 -0.000021130 ------------------------------------------------------------------- Cartesian Forces: Max 0.017490683 RMS 0.003395605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008723973 RMS 0.001414049 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01482 0.01765 0.01996 0.02103 Eigenvalues --- 0.02129 0.02143 0.02153 0.02182 0.02202 Eigenvalues --- 0.04534 0.06959 0.07115 0.15627 0.15892 Eigenvalues --- 0.15998 0.16006 0.16022 0.16031 0.16333 Eigenvalues --- 0.17307 0.21996 0.22515 0.23433 0.23877 Eigenvalues --- 0.25616 0.28010 0.31117 0.32460 0.33980 Eigenvalues --- 0.34133 0.34368 0.35105 0.35160 0.35222 Eigenvalues --- 0.35328 0.36659 0.41931 0.43301 0.44717 Eigenvalues --- 0.45828 0.46274 0.47431 0.930221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80311228D-04 EMin= 1.48905682D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01799412 RMS(Int)= 0.00078055 Iteration 2 RMS(Cart)= 0.00074510 RMS(Int)= 0.00019791 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00019791 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86146 0.00003 0.00000 -0.00064 -0.00064 2.86082 R2 2.07306 0.00004 0.00000 0.00020 0.00020 2.07326 R3 2.07114 0.00001 0.00000 0.00011 0.00011 2.07125 R4 2.06734 0.00001 0.00000 0.00013 0.00013 2.06747 R5 2.67155 -0.00022 0.00000 -0.00102 -0.00101 2.67054 R6 2.64429 -0.00005 0.00000 -0.00072 -0.00072 2.64357 R7 2.65254 -0.00009 0.00000 -0.00129 -0.00129 2.65125 R8 2.80392 0.00027 0.00000 0.00257 0.00257 2.80649 R9 2.62747 0.00009 0.00000 0.00127 0.00127 2.62873 R10 2.05199 0.00010 0.00000 0.00010 0.00010 2.05209 R11 2.63870 0.00008 0.00000 -0.00033 -0.00033 2.63837 R12 2.05284 -0.00000 0.00000 -0.00000 -0.00000 2.05284 R13 2.63733 0.00029 0.00000 0.00096 0.00095 2.63828 R14 2.05395 -0.00001 0.00000 -0.00000 -0.00000 2.05395 R15 2.05487 -0.00000 0.00000 0.00006 0.00006 2.05493 R16 2.30161 -0.00016 0.00000 -0.00154 -0.00154 2.30008 R17 2.09725 0.00010 0.00000 0.00115 0.00115 2.09841 A1 1.95544 0.00000 0.00000 -0.00108 -0.00108 1.95436 A2 1.95610 -0.00002 0.00000 -0.00013 -0.00013 1.95597 A3 1.92731 0.00003 0.00000 0.00112 0.00112 1.92843 A4 1.86940 -0.00000 0.00000 -0.00029 -0.00029 1.86911 A5 1.87412 -0.00002 0.00000 0.00002 0.00002 1.87413 A6 1.87748 0.00000 0.00000 0.00039 0.00039 1.87787 A7 2.13595 0.00007 0.00000 -0.00266 -0.00267 2.13328 A8 2.08848 0.00018 0.00000 0.00300 0.00299 2.09147 A9 2.05860 -0.00025 0.00000 -0.00040 -0.00040 2.05820 A10 2.09912 0.00043 0.00000 0.00201 0.00199 2.10111 A11 2.12575 -0.00029 0.00000 -0.00127 -0.00129 2.12446 A12 2.05458 0.00000 0.00000 0.00029 0.00026 2.05484 A13 2.10877 -0.00013 0.00000 -0.00143 -0.00143 2.10734 A14 2.05906 0.00023 0.00000 0.00279 0.00279 2.06185 A15 2.11534 -0.00009 0.00000 -0.00136 -0.00136 2.11399 A16 2.08083 -0.00011 0.00000 0.00019 0.00019 2.08102 A17 2.10045 0.00004 0.00000 -0.00025 -0.00024 2.10021 A18 2.10189 0.00008 0.00000 0.00006 0.00006 2.10195 A19 2.09829 0.00003 0.00000 0.00012 0.00011 2.09841 A20 2.09700 -0.00003 0.00000 -0.00016 -0.00016 2.09684 A21 2.08786 -0.00001 0.00000 0.00007 0.00007 2.08793 A22 2.12010 0.00006 0.00000 -0.00034 -0.00034 2.11976 A23 2.07728 -0.00007 0.00000 0.00000 0.00000 2.07729 A24 2.08579 0.00002 0.00000 0.00034 0.00034 2.08613 A25 2.16477 0.00059 0.00000 0.00267 0.00166 2.16643 A26 2.02082 0.00049 0.00000 0.00153 0.00053 2.02134 A27 2.09191 0.00002 0.00000 0.00410 0.00309 2.09500 D1 -1.10235 -0.00001 0.00000 -0.00549 -0.00549 -1.10784 D2 2.05879 0.00002 0.00000 -0.00116 -0.00116 2.05763 D3 0.99976 -0.00003 0.00000 -0.00672 -0.00672 0.99304 D4 -2.12229 0.00000 0.00000 -0.00239 -0.00239 -2.12468 D5 3.09264 -0.00001 0.00000 -0.00555 -0.00555 3.08709 D6 -0.02940 0.00002 0.00000 -0.00122 -0.00122 -0.03062 D7 3.11940 0.00076 0.00000 0.00921 0.00921 3.12861 D8 0.07275 -0.00109 0.00000 -0.00386 -0.00386 0.06889 D9 -0.04142 0.00073 0.00000 0.00498 0.00499 -0.03643 D10 -3.08807 -0.00112 0.00000 -0.00808 -0.00808 -3.09614 D11 -3.13147 -0.00026 0.00000 -0.00283 -0.00283 -3.13430 D12 0.00375 -0.00017 0.00000 -0.00188 -0.00188 0.00187 D13 0.02881 -0.00023 0.00000 0.00134 0.00135 0.03016 D14 -3.11916 -0.00014 0.00000 0.00229 0.00230 -3.11686 D15 0.02965 -0.00079 0.00000 -0.00874 -0.00875 0.02091 D16 -3.11848 -0.00074 0.00000 -0.00768 -0.00769 -3.12616 D17 3.08010 0.00097 0.00000 0.00372 0.00372 3.08382 D18 -0.06803 0.00102 0.00000 0.00478 0.00478 -0.06325 D19 -2.71062 -0.00690 0.00000 0.01284 0.01283 -2.69779 D20 0.31594 0.00422 0.00000 0.09662 0.09663 0.41257 D21 0.52360 -0.00872 0.00000 0.00000 -0.00000 0.52359 D22 -2.73303 0.00239 0.00000 0.08378 0.08380 -2.64923 D23 -0.00378 0.00033 0.00000 0.00593 0.00593 0.00215 D24 -3.14117 0.00022 0.00000 0.00390 0.00389 -3.13728 D25 -3.13862 0.00027 0.00000 0.00482 0.00482 -3.13381 D26 0.00717 0.00016 0.00000 0.00279 0.00279 0.00996 D27 -0.00924 0.00018 0.00000 0.00050 0.00050 -0.00875 D28 3.14042 -0.00007 0.00000 -0.00275 -0.00275 3.13767 D29 3.12815 0.00030 0.00000 0.00253 0.00253 3.13067 D30 -0.00538 0.00004 0.00000 -0.00072 -0.00072 -0.00610 D31 -0.00372 -0.00023 0.00000 -0.00416 -0.00417 -0.00788 D32 -3.13891 -0.00032 0.00000 -0.00512 -0.00512 3.13916 D33 3.12985 0.00002 0.00000 -0.00093 -0.00093 3.12891 D34 -0.00534 -0.00007 0.00000 -0.00188 -0.00189 -0.00723 Item Value Threshold Converged? Maximum Force 0.003564 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.128064 0.001800 NO RMS Displacement 0.017988 0.001200 NO Predicted change in Energy=-2.953289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008884 -0.039375 0.003711 2 6 0 -0.002938 -0.017362 1.517385 3 6 0 1.186451 -0.025477 2.280527 4 6 0 1.130695 0.011342 3.681914 5 6 0 -0.092211 0.031375 4.344608 6 6 0 -1.272308 0.011814 3.598775 7 6 0 -1.221836 -0.016853 2.203865 8 1 0 -2.148026 -0.034178 1.634341 9 1 0 -2.235897 0.023361 4.101494 10 1 0 -0.127636 0.063920 5.429857 11 1 0 2.067165 0.018442 4.231637 12 6 0 2.525374 0.030752 1.640418 13 8 0 3.543382 -0.402942 2.147385 14 1 0 2.557101 0.477014 0.624103 15 1 0 0.481015 0.857498 -0.416273 16 1 0 0.553089 -0.904900 -0.391320 17 1 0 -1.012174 -0.084432 -0.386645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513880 0.000000 3 C 2.563347 1.413187 0.000000 4 C 3.845805 2.443590 1.402979 0.000000 5 C 4.342651 2.829052 2.428711 1.391065 0.000000 6 C 3.816879 2.438102 2.790101 2.404441 1.396166 7 C 2.521083 1.398917 2.409522 2.778458 2.420984 8 H 2.703931 2.148340 3.396522 3.865829 3.402385 9 H 4.672773 3.415463 3.876953 3.392658 2.157442 10 H 5.428846 3.915303 3.413663 2.154405 1.086314 11 H 4.702683 3.413762 2.141125 1.085920 2.162367 12 C 3.002740 2.531760 1.485132 2.472492 3.763562 13 O 4.149723 3.622424 2.390676 2.889199 4.270124 14 H 2.673005 2.756113 2.207922 3.406126 4.589074 15 H 1.097122 2.176838 2.924041 4.234761 4.865908 16 H 1.096058 2.177164 2.883279 4.214780 4.870528 17 H 1.094060 2.156012 3.457056 4.599373 4.821255 6 7 8 9 10 6 C 0.000000 7 C 1.396118 0.000000 8 H 2.151278 1.087421 0.000000 9 H 1.086905 2.151960 2.469388 0.000000 10 H 2.160058 3.407466 4.300876 2.492179 0.000000 11 H 3.398918 3.864018 4.951419 4.305032 2.500990 12 C 4.272928 3.789634 4.673854 5.359725 4.625950 13 O 5.046725 4.781168 5.726371 6.115582 4.946610 14 H 4.871290 4.125521 4.839433 5.938929 5.520301 15 H 4.462055 3.244891 3.451370 5.337379 5.931058 16 H 4.482556 3.267105 3.486758 5.368938 5.940379 17 H 3.995061 2.599859 2.318851 4.653226 5.885245 11 12 13 14 15 11 H 0.000000 12 C 2.631449 0.000000 13 O 2.588608 1.217147 0.000000 14 H 3.669418 1.110428 2.016795 0.000000 15 H 4.982264 3.015441 4.187976 2.353143 0.000000 16 H 4.951436 2.982165 3.954597 2.637581 1.764048 17 H 5.551706 4.078786 5.222629 3.751874 1.765708 16 17 16 H 0.000000 17 H 1.767269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4979073 1.5442608 0.9661743 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8296480681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.007499 -0.005920 -0.002820 Rot= 0.999998 0.000422 -0.000601 0.001954 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.885957583 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108214 0.000057714 -0.000072998 2 6 0.000157847 -0.000261934 -0.000080591 3 6 0.000248779 0.007983439 0.000821805 4 6 0.000134588 -0.003987832 0.000218152 5 6 0.000102018 -0.000032285 -0.000025051 6 6 -0.000036229 -0.000013811 -0.000079114 7 6 -0.000107100 0.000040567 0.000097677 8 1 -0.000002134 0.000025418 0.000011500 9 1 0.000006506 0.000018661 -0.000020596 10 1 0.000023948 -0.000005262 -0.000003196 11 1 0.000024661 -0.000015679 0.000005700 12 6 -0.001534316 -0.008278356 -0.003200249 13 8 0.001024300 0.004394875 0.002257852 14 1 0.000008975 0.000027829 0.000067013 15 1 0.000017490 0.000013240 -0.000060648 16 1 0.000004736 0.000023350 0.000047636 17 1 0.000034144 0.000010065 0.000015107 ------------------------------------------------------------------- Cartesian Forces: Max 0.008278356 RMS 0.001915928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005527429 RMS 0.000826001 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-04 DEPred=-2.95D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.6777D-01 3.9377D-01 Trust test= 9.91D-01 RLast= 1.31D-01 DXMaxT set to 3.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01480 0.01778 0.01992 0.02103 Eigenvalues --- 0.02129 0.02143 0.02153 0.02183 0.02210 Eigenvalues --- 0.04489 0.06967 0.07108 0.15629 0.15893 Eigenvalues --- 0.15999 0.16005 0.16022 0.16032 0.16335 Eigenvalues --- 0.17304 0.21995 0.22516 0.23421 0.23894 Eigenvalues --- 0.25616 0.28022 0.31120 0.32469 0.33980 Eigenvalues --- 0.34133 0.34368 0.35106 0.35161 0.35223 Eigenvalues --- 0.35330 0.36682 0.41936 0.43300 0.44717 Eigenvalues --- 0.45830 0.46276 0.47432 0.930371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06939452D-06 EMin= 1.48902745D-03 Quartic linear search produced a step of 0.01080. Iteration 1 RMS(Cart)= 0.00063963 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86082 0.00007 -0.00001 0.00026 0.00026 2.86108 R2 2.07326 0.00004 0.00000 0.00011 0.00011 2.07337 R3 2.07125 -0.00003 0.00000 -0.00010 -0.00010 2.07115 R4 2.06747 -0.00004 0.00000 -0.00011 -0.00011 2.06736 R5 2.67054 0.00002 -0.00001 0.00016 0.00015 2.67068 R6 2.64357 0.00011 -0.00001 0.00029 0.00028 2.64385 R7 2.65125 0.00002 -0.00001 0.00012 0.00011 2.65135 R8 2.80649 -0.00022 0.00003 -0.00068 -0.00065 2.80584 R9 2.62873 -0.00010 0.00001 -0.00029 -0.00027 2.62846 R10 2.05209 0.00002 0.00000 0.00006 0.00006 2.05216 R11 2.63837 0.00009 -0.00000 0.00020 0.00020 2.63857 R12 2.05284 -0.00000 -0.00000 -0.00003 -0.00003 2.05281 R13 2.63828 -0.00004 0.00001 -0.00019 -0.00018 2.63810 R14 2.05395 -0.00002 -0.00000 -0.00005 -0.00005 2.05390 R15 2.05493 -0.00000 0.00000 0.00000 0.00000 2.05493 R16 2.30008 0.00023 -0.00002 0.00030 0.00028 2.30036 R17 2.09841 -0.00005 0.00001 -0.00025 -0.00024 2.09817 A1 1.95436 0.00008 -0.00001 0.00046 0.00044 1.95480 A2 1.95597 -0.00007 -0.00000 -0.00043 -0.00043 1.95554 A3 1.92843 -0.00000 0.00001 0.00003 0.00005 1.92848 A4 1.86911 -0.00001 -0.00000 -0.00015 -0.00016 1.86895 A5 1.87413 -0.00002 0.00000 -0.00004 -0.00004 1.87409 A6 1.87787 0.00003 0.00000 0.00014 0.00014 1.87801 A7 2.13328 0.00013 -0.00003 0.00054 0.00051 2.13378 A8 2.09147 -0.00002 0.00003 -0.00034 -0.00031 2.09117 A9 2.05820 -0.00011 -0.00000 -0.00015 -0.00016 2.05804 A10 2.10111 0.00014 0.00002 0.00013 0.00015 2.10126 A11 2.12446 -0.00005 -0.00001 -0.00017 -0.00019 2.12427 A12 2.05484 0.00001 0.00000 0.00006 0.00006 2.05490 A13 2.10734 -0.00006 -0.00002 -0.00004 -0.00006 2.10728 A14 2.06185 0.00002 0.00003 -0.00009 -0.00006 2.06179 A15 2.11399 0.00004 -0.00001 0.00013 0.00011 2.11410 A16 2.08102 0.00001 0.00000 0.00003 0.00003 2.08105 A17 2.10021 -0.00003 -0.00000 -0.00021 -0.00022 2.09999 A18 2.10195 0.00002 0.00000 0.00018 0.00018 2.10214 A19 2.09841 0.00004 0.00000 0.00009 0.00009 2.09850 A20 2.09684 -0.00001 -0.00000 0.00011 0.00011 2.09694 A21 2.08793 -0.00004 0.00000 -0.00020 -0.00020 2.08773 A22 2.11976 -0.00000 -0.00000 -0.00001 -0.00001 2.11975 A23 2.07729 0.00001 0.00000 0.00010 0.00010 2.07739 A24 2.08613 -0.00001 0.00000 -0.00009 -0.00009 2.08604 A25 2.16643 0.00002 0.00002 0.00002 0.00002 2.16645 A26 2.02134 0.00006 0.00001 -0.00004 -0.00004 2.02130 A27 2.09500 0.00005 0.00003 0.00003 0.00005 2.09505 D1 -1.10784 0.00006 -0.00006 0.00079 0.00073 -1.10711 D2 2.05763 -0.00003 -0.00001 -0.00160 -0.00161 2.05602 D3 0.99304 0.00005 -0.00007 0.00061 0.00054 0.99358 D4 -2.12468 -0.00005 -0.00003 -0.00177 -0.00180 -2.12648 D5 3.08709 0.00003 -0.00006 0.00052 0.00046 3.08755 D6 -0.03062 -0.00006 -0.00001 -0.00187 -0.00188 -0.03250 D7 3.12861 0.00060 0.00010 -0.00080 -0.00070 3.12790 D8 0.06889 -0.00089 -0.00004 -0.00103 -0.00107 0.06782 D9 -0.03643 0.00069 0.00005 0.00154 0.00159 -0.03483 D10 -3.09614 -0.00080 -0.00009 0.00131 0.00123 -3.09492 D11 -3.13430 -0.00020 -0.00003 0.00077 0.00074 -3.13356 D12 0.00187 -0.00011 -0.00002 0.00061 0.00059 0.00246 D13 0.03016 -0.00029 0.00001 -0.00153 -0.00151 0.02864 D14 -3.11686 -0.00020 0.00002 -0.00169 -0.00166 -3.11853 D15 0.02091 -0.00068 -0.00009 -0.00041 -0.00051 0.02040 D16 -3.12616 -0.00060 -0.00008 -0.00080 -0.00088 -3.12704 D17 3.08382 0.00075 0.00004 -0.00020 -0.00016 3.08366 D18 -0.06325 0.00083 0.00005 -0.00059 -0.00054 -0.06379 D19 -2.69779 -0.00407 0.00014 0.00023 0.00037 -2.69743 D20 0.41257 0.00078 0.00104 0.00052 0.00157 0.41413 D21 0.52359 -0.00553 -0.00000 0.00000 0.00000 0.52360 D22 -2.64923 -0.00068 0.00090 0.00030 0.00120 -2.64803 D23 0.00215 0.00025 0.00006 -0.00078 -0.00071 0.00143 D24 -3.13728 0.00018 0.00004 -0.00010 -0.00006 -3.13733 D25 -3.13381 0.00016 0.00005 -0.00038 -0.00032 -3.13413 D26 0.00996 0.00009 0.00003 0.00030 0.00033 0.01029 D27 -0.00875 0.00015 0.00001 0.00081 0.00081 -0.00793 D28 3.13767 -0.00002 -0.00003 0.00118 0.00115 3.13882 D29 3.13067 0.00023 0.00003 0.00013 0.00015 3.13083 D30 -0.00610 0.00005 -0.00001 0.00050 0.00049 -0.00561 D31 -0.00788 -0.00013 -0.00004 0.00036 0.00032 -0.00756 D32 3.13916 -0.00022 -0.00006 0.00053 0.00047 3.13963 D33 3.12891 0.00004 -0.00001 -0.00001 -0.00002 3.12890 D34 -0.00723 -0.00005 -0.00002 0.00016 0.00013 -0.00709 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002182 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-5.411283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008640 -0.039722 0.003437 2 6 0 -0.002709 -0.018516 1.517263 3 6 0 1.186615 -0.025762 2.280658 4 6 0 1.130795 0.011118 3.682098 5 6 0 -0.092050 0.030964 4.344604 6 6 0 -1.272183 0.012024 3.598617 7 6 0 -1.221743 -0.016822 2.203803 8 1 0 -2.148002 -0.033208 1.634361 9 1 0 -2.235836 0.024516 4.101131 10 1 0 -0.127349 0.063503 5.429844 11 1 0 2.067301 0.018047 4.231829 12 6 0 2.525193 0.030868 1.640658 13 8 0 3.543502 -0.402500 2.147663 14 1 0 2.556876 0.478123 0.624918 15 1 0 0.480291 0.857407 -0.416692 16 1 0 0.553232 -0.904860 -0.391767 17 1 0 -1.012443 -0.085177 -0.386642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514017 0.000000 3 C 2.563894 1.413265 0.000000 4 C 3.846344 2.443813 1.403036 0.000000 5 C 4.342910 2.829186 2.428596 1.390919 0.000000 6 C 3.816872 2.438142 2.790007 2.404428 1.396270 7 C 2.521106 1.399065 2.409601 2.778592 2.421058 8 H 2.703897 2.148536 3.396679 3.865967 3.402422 9 H 4.672568 3.415418 3.876832 3.392635 2.157578 10 H 5.429092 3.915425 3.413480 2.154132 1.086301 11 H 4.703267 3.413964 2.141167 1.085954 2.162332 12 C 3.003084 2.531394 1.484789 2.472289 3.763148 13 O 4.150248 3.622218 2.390509 2.889070 4.269857 14 H 2.673557 2.755795 2.207485 3.405606 4.588336 15 H 1.097180 2.177317 2.924821 4.235498 4.866264 16 H 1.096006 2.176941 2.883720 4.215326 4.870870 17 H 1.094001 2.156121 3.457437 4.599716 4.821338 6 7 8 9 10 6 C 0.000000 7 C 1.396025 0.000000 8 H 2.151141 1.087423 0.000000 9 H 1.086877 2.151731 2.469008 0.000000 10 H 2.160251 3.407564 4.300940 2.492532 0.000000 11 H 3.398993 3.864184 4.951591 4.305127 2.500759 12 C 4.272473 3.789319 4.673639 5.359232 4.625470 13 O 5.046576 4.781156 5.726523 6.115483 4.946212 14 H 4.870507 4.125022 4.839040 5.938005 5.519446 15 H 4.461899 3.244717 3.450788 5.336832 5.931399 16 H 4.482855 3.267435 3.487354 5.369243 5.940713 17 H 3.994897 2.599785 2.318760 4.652830 5.885321 11 12 13 14 15 11 H 0.000000 12 C 2.631349 0.000000 13 O 2.588393 1.217298 0.000000 14 H 3.668946 1.110301 2.016849 0.000000 15 H 4.983159 3.016203 4.188860 2.353936 0.000000 16 H 4.951950 2.982444 3.955096 2.638348 1.763952 17 H 5.552094 4.079005 5.223028 3.752412 1.765679 16 17 16 H 0.000000 17 H 1.767270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4974430 1.5444469 0.9661664 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8264820212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000176 -0.000493 0.000018 Rot= 1.000000 0.000021 0.000011 -0.000040 Ang= 0.01 deg. 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) = -384.885958100 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001625 0.000006856 0.000011315 2 6 0.000049976 0.000023871 -0.000021645 3 6 0.000063059 0.007850582 0.000778998 4 6 0.000203522 -0.004047165 0.000134965 5 6 -0.000004665 0.000011166 -0.000007263 6 6 0.000004127 -0.000007597 -0.000006136 7 6 -0.000007015 -0.000011098 0.000026247 8 1 0.000007948 0.000000189 0.000002075 9 1 -0.000000508 0.000003263 0.000009790 10 1 -0.000007863 -0.000005198 0.000006027 11 1 0.000002019 0.000002972 -0.000008128 12 6 -0.001210013 -0.008263715 -0.003065158 13 8 0.000860077 0.004435100 0.002145726 14 1 0.000020914 0.000006377 -0.000022220 15 1 0.000007770 0.000000831 -0.000000092 16 1 0.000006647 -0.000004854 0.000000444 17 1 0.000002380 -0.000001580 0.000015054 ------------------------------------------------------------------- Cartesian Forces: Max 0.008263715 RMS 0.001893490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005486292 RMS 0.000818439 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 6 out of 61 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 DE= -5.17D-07 DEPred=-5.41D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 5.72D-03 DXMaxT set to 3.97D-01 ITU= 0 1 0 Eigenvalues --- 0.00150 0.01512 0.01819 0.02035 0.02103 Eigenvalues --- 0.02124 0.02143 0.02147 0.02179 0.02292 Eigenvalues --- 0.04428 0.06964 0.07090 0.15257 0.15982 Eigenvalues --- 0.15999 0.16016 0.16031 0.16141 0.16247 Eigenvalues --- 0.17274 0.21978 0.22376 0.23374 0.23699 Eigenvalues --- 0.25650 0.28075 0.31495 0.32515 0.34023 Eigenvalues --- 0.34108 0.34210 0.34993 0.35135 0.35189 Eigenvalues --- 0.35257 0.35794 0.41894 0.43328 0.44573 Eigenvalues --- 0.45807 0.46887 0.48166 0.919031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.04952724D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86556 0.13444 Iteration 1 RMS(Cart)= 0.00019607 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86108 -0.00003 -0.00003 -0.00003 -0.00006 2.86101 R2 2.07337 0.00000 -0.00001 0.00002 0.00001 2.07338 R3 2.07115 0.00001 0.00001 0.00001 0.00002 2.07117 R4 2.06736 -0.00001 0.00001 -0.00004 -0.00003 2.06734 R5 2.67068 -0.00009 -0.00002 -0.00011 -0.00013 2.67056 R6 2.64385 0.00002 -0.00004 0.00010 0.00006 2.64391 R7 2.65135 -0.00000 -0.00001 0.00007 0.00005 2.65141 R8 2.80584 -0.00004 0.00009 -0.00022 -0.00013 2.80571 R9 2.62846 0.00000 0.00004 -0.00006 -0.00002 2.62844 R10 2.05216 -0.00000 -0.00001 0.00001 -0.00000 2.05215 R11 2.63857 0.00000 -0.00003 0.00001 -0.00002 2.63855 R12 2.05281 0.00001 0.00000 0.00001 0.00002 2.05283 R13 2.63810 0.00002 0.00002 -0.00004 -0.00002 2.63808 R14 2.05390 0.00000 0.00001 0.00000 0.00001 2.05391 R15 2.05493 -0.00001 -0.00000 -0.00002 -0.00002 2.05491 R16 2.30036 0.00003 -0.00004 0.00009 0.00005 2.30041 R17 2.09817 0.00002 0.00003 0.00002 0.00005 2.09822 A1 1.95480 0.00000 -0.00006 0.00012 0.00006 1.95486 A2 1.95554 -0.00000 0.00006 -0.00011 -0.00005 1.95549 A3 1.92848 -0.00002 -0.00001 -0.00009 -0.00010 1.92838 A4 1.86895 -0.00000 0.00002 -0.00004 -0.00002 1.86894 A5 1.87409 0.00001 0.00001 0.00007 0.00007 1.87416 A6 1.87801 0.00001 -0.00002 0.00006 0.00004 1.87805 A7 2.13378 0.00001 -0.00007 0.00006 -0.00001 2.13377 A8 2.09117 0.00004 0.00004 -0.00000 0.00004 2.09121 A9 2.05804 -0.00005 0.00002 -0.00005 -0.00003 2.05801 A10 2.10126 0.00010 -0.00002 0.00002 -0.00000 2.10126 A11 2.12427 -0.00003 0.00003 -0.00013 -0.00010 2.12417 A12 2.05490 0.00003 -0.00001 0.00010 0.00010 2.05499 A13 2.10728 -0.00004 0.00001 0.00003 0.00003 2.10732 A14 2.06179 0.00001 0.00001 -0.00008 -0.00008 2.06171 A15 2.11410 0.00003 -0.00002 0.00006 0.00004 2.11414 A16 2.08105 -0.00001 -0.00000 -0.00002 -0.00003 2.08102 A17 2.09999 0.00001 0.00003 0.00002 0.00005 2.10004 A18 2.10214 -0.00000 -0.00002 0.00000 -0.00002 2.10212 A19 2.09850 0.00001 -0.00001 -0.00001 -0.00002 2.09848 A20 2.09694 -0.00001 -0.00001 -0.00002 -0.00004 2.09691 A21 2.08773 0.00000 0.00003 0.00003 0.00005 2.08779 A22 2.11975 0.00001 0.00000 0.00004 0.00004 2.11979 A23 2.07739 -0.00001 -0.00001 -0.00002 -0.00003 2.07736 A24 2.08604 -0.00000 0.00001 -0.00002 -0.00001 2.08602 A25 2.16645 0.00003 -0.00000 -0.00005 -0.00005 2.16640 A26 2.02130 0.00007 0.00001 0.00016 0.00016 2.02146 A27 2.09505 0.00003 -0.00001 -0.00011 -0.00011 2.09493 D1 -1.10711 0.00002 -0.00010 0.00044 0.00035 -1.10676 D2 2.05602 -0.00002 0.00022 0.00040 0.00062 2.05664 D3 0.99358 0.00002 -0.00007 0.00040 0.00033 0.99391 D4 -2.12648 -0.00002 0.00024 0.00036 0.00060 -2.12588 D5 3.08755 0.00002 -0.00006 0.00034 0.00028 3.08783 D6 -0.03250 -0.00002 0.00025 0.00030 0.00055 -0.03195 D7 3.12790 0.00061 0.00009 -0.00014 -0.00005 3.12786 D8 0.06782 -0.00087 0.00014 -0.00006 0.00008 0.06790 D9 -0.03483 0.00066 -0.00021 -0.00010 -0.00031 -0.03515 D10 -3.09492 -0.00082 -0.00016 -0.00002 -0.00019 -3.09510 D11 -3.13356 -0.00022 -0.00010 0.00005 -0.00005 -3.13361 D12 0.00246 -0.00012 -0.00008 -0.00007 -0.00015 0.00231 D13 0.02864 -0.00026 0.00020 0.00001 0.00021 0.02886 D14 -3.11853 -0.00016 0.00022 -0.00011 0.00011 -3.11841 D15 0.02040 -0.00068 0.00007 0.00013 0.00019 0.02060 D16 -3.12704 -0.00058 0.00012 0.00005 0.00017 -3.12687 D17 3.08366 0.00075 0.00002 0.00004 0.00006 3.08372 D18 -0.06379 0.00084 0.00007 -0.00003 0.00004 -0.06374 D19 -2.69743 -0.00404 -0.00005 -0.00008 -0.00013 -2.69755 D20 0.41413 0.00072 -0.00021 0.00011 -0.00010 0.41403 D21 0.52360 -0.00549 -0.00000 0.00000 0.00000 0.52360 D22 -2.64803 -0.00073 -0.00016 0.00019 0.00003 -2.64800 D23 0.00143 0.00027 0.00010 -0.00006 0.00004 0.00147 D24 -3.13733 0.00018 0.00001 -0.00013 -0.00013 -3.13746 D25 -3.13413 0.00017 0.00004 0.00002 0.00006 -3.13407 D26 0.01029 0.00008 -0.00004 -0.00006 -0.00010 0.01018 D27 -0.00793 0.00013 -0.00011 -0.00003 -0.00014 -0.00807 D28 3.13882 -0.00005 -0.00015 0.00015 -0.00001 3.13881 D29 3.13083 0.00023 -0.00002 0.00005 0.00003 3.13085 D30 -0.00561 0.00004 -0.00007 0.00022 0.00016 -0.00545 D31 -0.00756 -0.00014 -0.00004 0.00005 0.00001 -0.00755 D32 3.13963 -0.00023 -0.00006 0.00017 0.00011 3.13974 D33 3.12890 0.00004 0.00000 -0.00012 -0.00012 3.12878 D34 -0.00709 -0.00005 -0.00002 -0.00000 -0.00002 -0.00711 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.587166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,16) 1.096 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4133 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3991 -DE/DX = 0.0 ! ! R7 R(3,4) 1.403 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.396 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2173 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1103 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.002 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0442 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4935 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.083 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.3773 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2569 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8149 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9172 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3934 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.7119 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7369 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7384 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.1318 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.1289 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2355 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3206 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4436 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2351 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.146 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6182 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4528 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0255 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.521 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1285 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.8118 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.0374 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -63.4325 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 117.8014 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 56.9278 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.8383 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 176.9037 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.8623 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.2157 -DE/DX = 0.0006 ! ! D8 D(1,2,3,12) 3.8859 -DE/DX = -0.0009 ! ! D9 D(7,2,3,4) -1.9958 -DE/DX = 0.0007 ! ! D10 D(7,2,3,12) -177.3257 -DE/DX = -0.0008 ! ! D11 D(1,2,7,6) -179.5397 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 0.1407 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.6412 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.6784 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.1689 -DE/DX = -0.0007 ! ! D16 D(2,3,4,11) -179.1664 -DE/DX = -0.0006 ! ! D17 D(12,3,4,5) 176.6806 -DE/DX = 0.0007 ! ! D18 D(12,3,4,11) -3.6547 -DE/DX = 0.0008 ! ! D19 D(2,3,12,13) -154.5512 -DE/DX = -0.004 ! ! D20 D(2,3,12,14) 23.7281 -DE/DX = 0.0007 ! ! D21 D(4,3,12,13) 29.9999 -DE/DX = -0.0055 ! ! D22 D(4,3,12,14) -151.7209 -DE/DX = -0.0007 ! ! D23 D(3,4,5,6) 0.0821 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) -179.7559 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.5725 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.5895 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.4546 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.841 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.3832 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.3212 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.4334 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.8877 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.2726 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.4063 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905290 RMS(Int)= 0.00772210 Iteration 2 RMS(Cart)= 0.00021049 RMS(Int)= 0.00771956 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771956 Iteration 1 RMS(Cart)= 0.00386580 RMS(Int)= 0.00327356 Iteration 2 RMS(Cart)= 0.00164570 RMS(Int)= 0.00365145 Iteration 3 RMS(Cart)= 0.00069932 RMS(Int)= 0.00400316 Iteration 4 RMS(Cart)= 0.00029695 RMS(Int)= 0.00417763 Iteration 5 RMS(Cart)= 0.00012606 RMS(Int)= 0.00425554 Iteration 6 RMS(Cart)= 0.00005350 RMS(Int)= 0.00428925 Iteration 7 RMS(Cart)= 0.00002271 RMS(Int)= 0.00430368 Iteration 8 RMS(Cart)= 0.00000964 RMS(Int)= 0.00430982 Iteration 9 RMS(Cart)= 0.00000409 RMS(Int)= 0.00431243 Iteration 10 RMS(Cart)= 0.00000174 RMS(Int)= 0.00431354 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00431401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012860 -0.039422 0.005888 2 6 0 -0.000297 -0.021434 1.519707 3 6 0 1.188793 -0.030417 2.283842 4 6 0 1.129258 0.017859 3.685078 5 6 0 -0.094529 0.035003 4.345882 6 6 0 -1.273401 0.008112 3.598676 7 6 0 -1.220480 -0.022568 2.204269 8 1 0 -2.145739 -0.040830 1.633281 9 1 0 -2.237822 0.019238 4.099758 10 1 0 -0.131420 0.073007 5.430899 11 1 0 2.064707 0.033928 4.236420 12 6 0 2.527124 0.048490 1.645823 13 8 0 3.534379 -0.451827 2.112146 14 1 0 2.551519 0.500131 0.631792 15 1 0 0.484967 0.858598 -0.411828 16 1 0 0.557989 -0.903716 -0.390454 17 1 0 -1.007779 -0.084151 -0.385398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513983 0.000000 3 C 2.563585 1.413477 0.000000 4 C 3.845265 2.442595 1.403332 0.000000 5 C 4.341959 2.828308 2.429651 1.390903 0.000000 6 C 3.816392 2.437987 2.791536 2.404232 1.395986 7 C 2.520771 1.399097 2.410599 2.777715 2.420244 8 H 2.703323 2.148533 3.397416 3.865090 3.401678 9 H 4.672128 3.415382 3.878364 3.392520 2.157436 10 H 5.428094 3.914529 3.414327 2.154122 1.086310 11 H 4.702431 3.412893 2.141011 1.085956 2.162009 12 C 3.003105 2.531532 1.484731 2.472556 3.763451 13 O 4.124015 3.609732 2.389319 2.911929 4.289004 14 H 2.669768 2.751761 2.206303 3.402642 4.583926 15 H 1.097183 2.177330 2.924441 4.231619 4.863119 16 H 1.096019 2.176883 2.883127 4.217300 4.872356 17 H 1.093987 2.156010 3.457261 4.598490 4.820086 6 7 8 9 10 6 C 0.000000 7 C 1.395748 0.000000 8 H 2.150848 1.087412 0.000000 9 H 1.086883 2.151653 2.468927 0.000000 10 H 2.159947 3.406806 4.300273 2.492339 0.000000 11 H 3.398580 3.863325 4.950735 4.304724 2.500256 12 C 4.273085 3.789650 4.673733 5.359792 4.625501 13 O 5.053322 4.775085 5.715065 6.122974 4.972691 14 H 4.865645 4.119936 4.833203 5.932608 5.514710 15 H 4.460867 3.244837 3.451384 5.335964 5.927441 16 H 4.483144 3.266797 3.485716 5.369396 5.942847 17 H 3.993985 2.599117 2.317734 4.651916 5.884047 11 12 13 14 15 11 H 0.000000 12 C 2.631585 0.000000 13 O 2.628390 1.217513 0.000000 14 H 3.667108 1.110330 2.015859 0.000000 15 H 4.978140 3.010084 4.169722 2.342707 0.000000 16 H 4.955537 2.988413 3.914858 2.643848 1.763955 17 H 5.551154 4.079091 5.196548 3.747620 1.765719 16 17 16 H 0.000000 17 H 1.767297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5053049 1.5396729 0.9672617 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8054035633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.008878 0.000392 -0.002211 Rot= 0.999997 -0.000370 -0.000964 0.002275 Ang= -0.29 deg. 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) = -384.884578304 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011781 -0.000076367 0.000023892 2 6 0.000250410 -0.000246914 -0.000356818 3 6 -0.000535507 0.012791452 0.002814526 4 6 0.000624921 -0.004928335 -0.000180084 5 6 -0.000047024 -0.000109860 0.000220985 6 6 -0.000065179 0.000129507 0.000166258 7 6 0.000150845 -0.000256978 -0.000080103 8 1 0.000033163 -0.000044626 -0.000040978 9 1 0.000013082 -0.000001430 0.000010450 10 1 0.000016376 0.000007731 0.000002040 11 1 0.000004441 -0.000067160 0.000204513 12 6 -0.002972806 -0.018260764 -0.008261291 13 8 0.001755082 0.007832917 0.004204288 14 1 0.000739820 0.003190371 0.001314036 15 1 0.000013496 0.000030488 -0.000024645 16 1 0.000029109 -0.000003759 0.000004423 17 1 0.000001552 0.000013728 -0.000021493 ------------------------------------------------------------------- Cartesian Forces: Max 0.018260764 RMS 0.003710520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009687036 RMS 0.001550116 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.01517 0.01820 0.02035 0.02104 Eigenvalues --- 0.02124 0.02142 0.02147 0.02179 0.02292 Eigenvalues --- 0.04458 0.06964 0.07090 0.15256 0.15982 Eigenvalues --- 0.15999 0.16016 0.16031 0.16141 0.16246 Eigenvalues --- 0.17269 0.21978 0.22374 0.23360 0.23686 Eigenvalues --- 0.25642 0.28048 0.31493 0.32512 0.34023 Eigenvalues --- 0.34108 0.34209 0.34993 0.35135 0.35189 Eigenvalues --- 0.35257 0.35793 0.41890 0.43326 0.44572 Eigenvalues --- 0.45807 0.46887 0.48165 0.919021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.91249036D-04 EMin= 1.49654500D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01784712 RMS(Int)= 0.00078325 Iteration 2 RMS(Cart)= 0.00074263 RMS(Int)= 0.00020254 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00020254 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86101 0.00002 0.00000 -0.00081 -0.00081 2.86021 R2 2.07338 0.00004 0.00000 0.00039 0.00039 2.07376 R3 2.07118 0.00002 0.00000 0.00017 0.00017 2.07135 R4 2.06734 0.00001 0.00000 -0.00019 -0.00019 2.06715 R5 2.67108 -0.00029 0.00000 -0.00188 -0.00187 2.66921 R6 2.64391 -0.00005 0.00000 0.00006 0.00006 2.64397 R7 2.65191 -0.00009 0.00000 -0.00077 -0.00077 2.65114 R8 2.80573 0.00036 0.00000 0.00110 0.00110 2.80683 R9 2.62842 0.00010 0.00000 0.00080 0.00079 2.62922 R10 2.05216 0.00011 0.00000 0.00020 0.00020 2.05236 R11 2.63803 0.00011 0.00000 -0.00019 -0.00019 2.63784 R12 2.05283 0.00000 0.00000 0.00008 0.00008 2.05291 R13 2.63758 0.00032 0.00000 0.00063 0.00063 2.63822 R14 2.05391 -0.00001 0.00000 0.00001 0.00001 2.05393 R15 2.05491 -0.00001 0.00000 -0.00009 -0.00009 2.05482 R16 2.30077 -0.00016 0.00000 -0.00078 -0.00078 2.29998 R17 2.09822 0.00011 0.00000 0.00128 0.00128 2.09950 A1 1.95486 0.00001 0.00000 -0.00016 -0.00016 1.95470 A2 1.95549 -0.00002 0.00000 -0.00103 -0.00103 1.95446 A3 1.92838 0.00003 0.00000 0.00047 0.00047 1.92885 A4 1.86894 -0.00001 0.00000 -0.00062 -0.00062 1.86832 A5 1.87416 -0.00002 0.00000 0.00051 0.00051 1.87467 A6 1.87805 0.00001 0.00000 0.00090 0.00090 1.87895 A7 2.13313 0.00008 0.00000 -0.00213 -0.00214 2.13099 A8 2.09071 0.00022 0.00000 0.00300 0.00299 2.09370 A9 2.05913 -0.00030 0.00000 -0.00092 -0.00092 2.05821 A10 2.09889 0.00052 0.00000 0.00230 0.00228 2.10118 A11 2.12428 -0.00043 0.00000 -0.00269 -0.00272 2.12156 A12 2.05499 0.00011 0.00000 0.00156 0.00154 2.05652 A13 2.10846 -0.00017 0.00000 -0.00128 -0.00128 2.10718 A14 2.06112 0.00026 0.00000 0.00228 0.00228 2.06340 A15 2.11358 -0.00009 0.00000 -0.00100 -0.00100 2.11258 A16 2.08114 -0.00013 0.00000 -0.00000 -0.00001 2.08113 A17 2.09999 0.00005 0.00000 -0.00013 -0.00013 2.09985 A18 2.10205 0.00008 0.00000 0.00015 0.00015 2.10220 A19 2.09803 0.00004 0.00000 0.00007 0.00007 2.09810 A20 2.09712 -0.00003 0.00000 -0.00032 -0.00032 2.09681 A21 2.08800 -0.00000 0.00000 0.00026 0.00026 2.08826 A22 2.11984 0.00007 0.00000 0.00001 0.00001 2.11985 A23 2.07735 -0.00009 0.00000 -0.00021 -0.00021 2.07714 A24 2.08598 0.00002 0.00000 0.00020 0.00020 2.08618 A25 2.16434 0.00076 0.00000 0.00278 0.00175 2.16609 A26 2.01958 0.00050 0.00000 0.00292 0.00189 2.02148 A27 2.09298 -0.00001 0.00000 0.00311 0.00208 2.09506 D1 -1.10722 -0.00000 0.00000 -0.00214 -0.00214 -1.10936 D2 2.05711 0.00001 0.00000 0.00096 0.00096 2.05806 D3 0.99344 -0.00002 0.00000 -0.00377 -0.00377 0.98967 D4 -2.12541 -0.00001 0.00000 -0.00068 -0.00068 -2.12609 D5 3.08737 -0.00001 0.00000 -0.00300 -0.00300 3.08437 D6 -0.03149 0.00001 0.00000 0.00009 0.00009 -0.03139 D7 3.11609 0.00087 0.00000 0.00799 0.00798 3.12408 D8 0.08450 -0.00126 0.00000 -0.00483 -0.00482 0.07968 D9 -0.04784 0.00086 0.00000 0.00499 0.00500 -0.04285 D10 -3.07944 -0.00127 0.00000 -0.00782 -0.00780 -3.08724 D11 -3.12948 -0.00030 0.00000 -0.00234 -0.00234 -3.13182 D12 0.00460 -0.00019 0.00000 -0.00216 -0.00216 0.00244 D13 0.03389 -0.00029 0.00000 0.00064 0.00065 0.03454 D14 -3.11521 -0.00018 0.00000 0.00082 0.00083 -3.11438 D15 0.03361 -0.00092 0.00000 -0.00794 -0.00795 0.02566 D16 -3.11574 -0.00084 0.00000 -0.00740 -0.00741 -3.12314 D17 3.06949 0.00110 0.00000 0.00410 0.00412 3.07361 D18 -0.07986 0.00117 0.00000 0.00465 0.00466 -0.07520 D19 -2.62062 -0.00758 0.00000 0.01256 0.01254 -2.60808 D20 0.40022 0.00438 0.00000 0.09713 0.09714 0.49736 D21 0.62831 -0.00969 0.00000 0.00000 0.00000 0.62832 D22 -2.63403 0.00227 0.00000 0.08457 0.08460 -2.54943 D23 -0.00373 0.00037 0.00000 0.00505 0.00505 0.00132 D24 -3.14098 0.00024 0.00000 0.00262 0.00261 -3.13836 D25 -3.13733 0.00029 0.00000 0.00447 0.00448 -3.13285 D26 0.00861 0.00016 0.00000 0.00204 0.00204 0.01065 D27 -0.01069 0.00022 0.00000 0.00070 0.00069 -0.01000 D28 3.13971 -0.00008 0.00000 -0.00146 -0.00146 3.13825 D29 3.12655 0.00035 0.00000 0.00313 0.00313 3.12968 D30 -0.00623 0.00005 0.00000 0.00098 0.00098 -0.00525 D31 -0.00491 -0.00026 0.00000 -0.00356 -0.00357 -0.00847 D32 -3.13895 -0.00037 0.00000 -0.00374 -0.00374 3.14049 D33 3.12792 0.00004 0.00000 -0.00142 -0.00143 3.12649 D34 -0.00613 -0.00007 0.00000 -0.00160 -0.00160 -0.00773 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.122951 0.001800 NO RMS Displacement 0.017835 0.001200 NO Predicted change in Energy=-3.006904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012684 -0.047324 0.005107 2 6 0 -0.002994 -0.022251 1.518374 3 6 0 1.185575 -0.030350 2.281494 4 6 0 1.129699 0.014784 3.682579 5 6 0 -0.093597 0.037501 4.345008 6 6 0 -1.273359 0.013261 3.599309 7 6 0 -1.222288 -0.021182 2.204585 8 1 0 -2.148153 -0.040867 1.634724 9 1 0 -2.236983 0.027373 4.101862 10 1 0 -0.128906 0.075480 5.430122 11 1 0 2.065382 0.024536 4.233877 12 6 0 2.522736 0.036699 1.638333 13 8 0 3.527426 -0.474056 2.097741 14 1 0 2.564154 0.565194 0.661956 15 1 0 0.485669 0.848928 -0.415939 16 1 0 0.560075 -0.913025 -0.385249 17 1 0 -1.006990 -0.094699 -0.388100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513556 0.000000 3 C 2.560840 1.412486 0.000000 4 C 3.843876 2.442980 1.402925 0.000000 5 C 4.342031 2.828717 2.428780 1.391323 0.000000 6 C 3.817835 2.438315 2.790142 2.404501 1.395884 7 C 2.522606 1.399130 2.409109 2.778057 2.420495 8 H 2.706457 2.148393 3.395905 3.865375 3.401909 9 H 4.674397 3.415784 3.876980 3.392713 2.157157 10 H 5.428252 3.914994 3.413637 2.154455 1.086353 11 H 4.701194 3.413843 2.142165 1.086060 2.161875 12 C 2.995805 2.529265 1.485312 2.473859 3.764477 13 O 4.112740 3.606059 2.390586 2.915437 4.292284 14 H 2.704927 2.769258 2.208632 3.388919 4.572414 15 H 1.097389 2.176995 2.922181 4.231834 4.864214 16 H 1.096109 2.175846 2.877826 4.211000 4.868892 17 H 1.093887 2.155898 3.455172 4.598680 4.822248 6 7 8 9 10 6 C 0.000000 7 C 1.396083 0.000000 8 H 2.151230 1.087362 0.000000 9 H 1.086890 2.152121 2.469680 0.000000 10 H 2.159982 3.407186 4.300691 2.492103 0.000000 11 H 3.398528 3.863792 4.951136 4.304390 2.499699 12 C 4.272741 3.788034 4.671535 5.359477 4.627135 13 O 5.053684 4.772451 5.710887 6.123426 4.977501 14 H 4.864070 4.130458 4.849683 5.930693 5.497981 15 H 4.462592 3.246745 3.454558 5.338381 5.928942 16 H 4.482877 3.267942 3.489334 5.370479 5.938886 17 H 3.997754 2.602648 2.323138 4.656989 5.886569 11 12 13 14 15 11 H 0.000000 12 C 2.635559 0.000000 13 O 2.636142 1.217098 0.000000 14 H 3.646875 1.111006 2.017278 0.000000 15 H 4.979548 3.004895 4.161869 2.358487 0.000000 16 H 4.947857 2.974709 3.893983 2.701500 1.763791 17 H 5.551248 4.072181 5.185001 3.780363 1.766136 16 17 16 H 0.000000 17 H 1.767868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5083188 1.5388904 0.9680787 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8287696490 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.008964 -0.005830 -0.003389 Rot= 0.999998 0.000404 -0.000719 0.001778 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.884876222 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029871 -0.000007837 -0.000016819 2 6 -0.000302911 -0.000177713 0.000114120 3 6 -0.000121207 0.009338620 0.001353549 4 6 0.000559738 -0.004766677 0.000018585 5 6 0.000031293 -0.000059765 0.000029400 6 6 -0.000053007 0.000058624 -0.000023493 7 6 0.000035384 0.000067834 -0.000109366 8 1 -0.000050221 -0.000006622 -0.000027080 9 1 0.000002939 -0.000030140 -0.000038162 10 1 0.000028511 0.000022304 -0.000037153 11 1 -0.000019376 -0.000006226 0.000040752 12 6 -0.000833813 -0.009490071 -0.004130910 13 8 0.000922586 0.005046757 0.002808784 14 1 -0.000131597 0.000010626 0.000103786 15 1 -0.000031029 -0.000013364 0.000037148 16 1 -0.000041898 0.000014661 -0.000021440 17 1 -0.000025264 -0.000001012 -0.000101701 ------------------------------------------------------------------- Cartesian Forces: Max 0.009490071 RMS 0.002233194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006428240 RMS 0.000962665 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-04 DEPred=-3.01D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.6777D-01 3.9437D-01 Trust test= 9.91D-01 RLast= 1.31D-01 DXMaxT set to 3.97D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.01499 0.01827 0.02032 0.02104 Eigenvalues --- 0.02124 0.02141 0.02146 0.02179 0.02294 Eigenvalues --- 0.04480 0.06972 0.07088 0.15268 0.15984 Eigenvalues --- 0.15999 0.16016 0.16031 0.16142 0.16244 Eigenvalues --- 0.17315 0.21982 0.22391 0.23373 0.23683 Eigenvalues --- 0.25645 0.28065 0.31494 0.32506 0.34023 Eigenvalues --- 0.34108 0.34206 0.34979 0.35134 0.35188 Eigenvalues --- 0.35257 0.35788 0.41892 0.43331 0.44577 Eigenvalues --- 0.45807 0.46902 0.48208 0.919041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.51391491D-06 EMin= 1.49646139D-03 Quartic linear search produced a step of 0.01050. Iteration 1 RMS(Cart)= 0.00070281 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86021 0.00010 -0.00001 0.00019 0.00018 2.86039 R2 2.07376 -0.00004 0.00000 -0.00013 -0.00013 2.07363 R3 2.07135 -0.00002 0.00000 -0.00004 -0.00004 2.07130 R4 2.06715 0.00006 -0.00000 0.00021 0.00021 2.06736 R5 2.66921 0.00030 -0.00002 0.00069 0.00067 2.66988 R6 2.64397 -0.00013 0.00000 -0.00040 -0.00040 2.64357 R7 2.65114 -0.00021 -0.00001 -0.00049 -0.00050 2.65065 R8 2.80683 0.00029 0.00001 0.00110 0.00111 2.80794 R9 2.62922 0.00003 0.00001 0.00023 0.00024 2.62946 R10 2.05236 0.00000 0.00000 -0.00002 -0.00002 2.05234 R11 2.63784 0.00017 -0.00000 0.00017 0.00016 2.63800 R12 2.05291 -0.00004 0.00000 -0.00009 -0.00009 2.05282 R13 2.63822 0.00002 0.00001 0.00007 0.00008 2.63829 R14 2.05393 -0.00002 0.00000 -0.00004 -0.00004 2.05389 R15 2.05482 0.00006 -0.00000 0.00015 0.00015 2.05497 R16 2.29998 -0.00030 -0.00001 -0.00047 -0.00048 2.29950 R17 2.09950 -0.00009 0.00001 -0.00013 -0.00012 2.09938 A1 1.95470 -0.00007 -0.00000 -0.00055 -0.00055 1.95415 A2 1.95446 0.00004 -0.00001 0.00033 0.00032 1.95477 A3 1.92885 0.00012 0.00000 0.00074 0.00075 1.92960 A4 1.86832 0.00001 -0.00001 0.00011 0.00010 1.86842 A5 1.87467 -0.00004 0.00001 -0.00027 -0.00027 1.87441 A6 1.87895 -0.00007 0.00001 -0.00039 -0.00039 1.87856 A7 2.13099 0.00005 -0.00002 -0.00029 -0.00031 2.13068 A8 2.09370 -0.00003 0.00003 0.00003 0.00006 2.09377 A9 2.05821 -0.00002 -0.00001 0.00030 0.00029 2.05850 A10 2.10118 0.00018 0.00002 0.00019 0.00021 2.10139 A11 2.12156 0.00014 -0.00003 0.00068 0.00065 2.12222 A12 2.05652 -0.00017 0.00002 -0.00069 -0.00068 2.05585 A13 2.10718 -0.00017 -0.00001 -0.00046 -0.00048 2.10671 A14 2.06340 0.00013 0.00002 0.00060 0.00062 2.06402 A15 2.11258 0.00004 -0.00001 -0.00013 -0.00014 2.11243 A16 2.08113 0.00006 -0.00000 0.00032 0.00032 2.08145 A17 2.09985 -0.00006 -0.00000 -0.00024 -0.00025 2.09961 A18 2.10220 -0.00000 0.00000 -0.00008 -0.00008 2.10212 A19 2.09810 0.00006 0.00000 0.00011 0.00011 2.09821 A20 2.09681 0.00001 -0.00000 0.00008 0.00008 2.09688 A21 2.08826 -0.00006 0.00000 -0.00018 -0.00018 2.08808 A22 2.11985 -0.00009 0.00000 -0.00038 -0.00038 2.11946 A23 2.07714 0.00005 -0.00000 0.00019 0.00019 2.07733 A24 2.08618 0.00004 0.00000 0.00020 0.00020 2.08638 A25 2.16609 0.00017 0.00002 0.00041 0.00042 2.16651 A26 2.02148 -0.00014 0.00002 -0.00120 -0.00119 2.02028 A27 2.09506 0.00015 0.00002 0.00079 0.00080 2.09586 D1 -1.10936 0.00004 -0.00002 0.00178 0.00176 -1.10761 D2 2.05806 -0.00004 0.00001 -0.00009 -0.00008 2.05798 D3 0.98967 0.00004 -0.00004 0.00176 0.00172 0.99139 D4 -2.12609 -0.00005 -0.00001 -0.00011 -0.00012 -2.12621 D5 3.08437 0.00006 -0.00003 0.00198 0.00195 3.08632 D6 -0.03139 -0.00003 0.00000 0.00011 0.00011 -0.03128 D7 3.12408 0.00073 0.00008 0.00024 0.00033 3.12440 D8 0.07968 -0.00103 -0.00005 -0.00194 -0.00199 0.07769 D9 -0.04285 0.00082 0.00005 0.00207 0.00213 -0.04072 D10 -3.08724 -0.00095 -0.00008 -0.00011 -0.00019 -3.08743 D11 -3.13182 -0.00025 -0.00002 0.00035 0.00033 -3.13149 D12 0.00244 -0.00013 -0.00002 0.00111 0.00109 0.00354 D13 0.03454 -0.00034 0.00001 -0.00143 -0.00143 0.03312 D14 -3.11438 -0.00021 0.00001 -0.00067 -0.00066 -3.11504 D15 0.02566 -0.00082 -0.00008 -0.00137 -0.00145 0.02421 D16 -3.12314 -0.00071 -0.00008 -0.00115 -0.00123 -3.12437 D17 3.07361 0.00089 0.00004 0.00080 0.00085 3.07445 D18 -0.07520 0.00101 0.00005 0.00102 0.00107 -0.07413 D19 -2.60808 -0.00469 0.00013 0.00217 0.00230 -2.60578 D20 0.49736 0.00090 0.00102 0.00218 0.00320 0.50056 D21 0.62832 -0.00643 0.00000 0.00000 0.00000 0.62832 D22 -2.54943 -0.00084 0.00089 0.00001 0.00090 -2.54854 D23 0.00132 0.00031 0.00005 -0.00007 -0.00002 0.00130 D24 -3.13836 0.00023 0.00003 0.00063 0.00066 -3.13770 D25 -3.13285 0.00019 0.00005 -0.00030 -0.00025 -3.13311 D26 0.01065 0.00011 0.00002 0.00040 0.00042 0.01107 D27 -0.01000 0.00018 0.00001 0.00074 0.00075 -0.00925 D28 3.13825 -0.00006 -0.00002 -0.00030 -0.00031 3.13794 D29 3.12968 0.00026 0.00003 0.00003 0.00007 3.12975 D30 -0.00525 0.00003 0.00001 -0.00100 -0.00099 -0.00624 D31 -0.00847 -0.00017 -0.00004 0.00003 -0.00001 -0.00848 D32 3.14049 -0.00029 -0.00004 -0.00074 -0.00077 3.13971 D33 3.12649 0.00007 -0.00001 0.00106 0.00105 3.12754 D34 -0.00773 -0.00005 -0.00002 0.00030 0.00028 -0.00745 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002688 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-1.271866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012353 -0.047729 0.005095 2 6 0 -0.003542 -0.022828 1.518459 3 6 0 1.185478 -0.029561 2.281544 4 6 0 1.130108 0.014946 3.682407 5 6 0 -0.093380 0.037430 4.344755 6 6 0 -1.273362 0.013612 3.599230 7 6 0 -1.222713 -0.021093 2.204456 8 1 0 -2.148705 -0.041179 1.634659 9 1 0 -2.236909 0.027262 4.101904 10 1 0 -0.128553 0.075544 5.429822 11 1 0 2.065636 0.024631 4.233948 12 6 0 2.523452 0.036666 1.638631 13 8 0 3.527585 -0.474939 2.097632 14 1 0 2.564541 0.566616 0.663099 15 1 0 0.485947 0.848477 -0.415184 16 1 0 0.559297 -0.913533 -0.385598 17 1 0 -1.007104 -0.094321 -0.389077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513652 0.000000 3 C 2.561010 1.412838 0.000000 4 C 3.843946 2.443206 1.402663 0.000000 5 C 4.341783 2.828365 2.428334 1.391450 0.000000 6 C 3.817673 2.437904 2.789992 2.404910 1.395971 7 C 2.522555 1.398919 2.409440 2.778742 2.420681 8 H 2.706601 2.148386 3.396376 3.866140 3.402229 9 H 4.674253 3.415351 3.876812 3.393071 2.157266 10 H 5.427956 3.914596 3.413119 2.154382 1.086306 11 H 4.701532 3.414326 2.142311 1.086049 2.161895 12 C 2.996862 2.530549 1.485899 2.473641 3.764428 13 O 4.113159 3.606758 2.391161 2.915372 4.292257 14 H 2.706299 2.770223 2.208303 3.387942 4.571561 15 H 1.097320 2.176637 2.921068 4.230835 4.863171 16 H 1.096087 2.176139 2.878742 4.211480 4.868938 17 H 1.093999 2.156604 3.455984 4.599629 4.823009 6 7 8 9 10 6 C 0.000000 7 C 1.396125 0.000000 8 H 2.151457 1.087443 0.000000 9 H 1.086871 2.152032 2.469770 0.000000 10 H 2.159975 3.407273 4.300919 2.492160 0.000000 11 H 3.398808 3.864475 4.951899 4.304571 2.499434 12 C 4.273205 3.789096 4.672807 5.359929 4.626853 13 O 5.053967 4.773125 5.711634 6.123619 4.977336 14 H 4.863762 4.130917 4.850570 5.930447 5.496867 15 H 4.461803 3.246257 3.454668 5.337829 5.927827 16 H 4.482978 3.268087 3.489372 5.370432 5.938899 17 H 3.998641 2.603510 2.324131 4.657909 5.887299 11 12 13 14 15 11 H 0.000000 12 C 2.635415 0.000000 13 O 2.636421 1.216842 0.000000 14 H 3.646041 1.110944 2.017467 0.000000 15 H 4.978812 3.004767 4.161399 2.358537 0.000000 16 H 4.948678 2.976287 3.894808 2.703999 1.763784 17 H 5.552318 4.073522 5.185749 3.781608 1.765998 16 17 16 H 0.000000 17 H 1.767692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5081032 1.5385921 0.9679656 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8080259161 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000057 -0.000331 -0.000035 Rot= 1.000000 0.000035 -0.000010 0.000043 Ang= 0.01 deg. 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) = -384.884877499 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007421 -0.000017533 -0.000021430 2 6 0.000017443 0.000012718 0.000007751 3 6 0.000046770 0.009023720 0.001135585 4 6 0.000305361 -0.004705961 0.000135965 5 6 -0.000022530 0.000007404 0.000000483 6 6 0.000014662 -0.000012833 0.000037127 7 6 0.000002607 -0.000008617 -0.000014749 8 1 0.000003292 0.000004389 0.000005986 9 1 0.000004061 0.000004787 -0.000008402 10 1 0.000006999 0.000000190 0.000000886 11 1 -0.000005256 -0.000004906 0.000014416 12 6 -0.001479601 -0.009222222 -0.004209852 13 8 0.001122327 0.004911386 0.002907988 14 1 -0.000016000 -0.000007888 0.000017204 15 1 0.000001973 0.000007912 -0.000009333 16 1 -0.000004329 0.000003955 0.000000131 17 1 0.000009641 0.000003499 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009222222 RMS 0.002186328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006378486 RMS 0.000951489 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 7 out of 61 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 DE= -1.28D-06 DEPred=-1.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-03 DXNew= 6.6777D-01 2.2530D-02 Trust test= 1.00D+00 RLast= 7.51D-03 DXMaxT set to 3.97D-01 ITU= 1 1 0 Eigenvalues --- 0.00149 0.01525 0.01833 0.02027 0.02105 Eigenvalues --- 0.02130 0.02144 0.02156 0.02181 0.02301 Eigenvalues --- 0.04477 0.06972 0.07083 0.14886 0.15998 Eigenvalues --- 0.16009 0.16029 0.16055 0.16129 0.16183 Eigenvalues --- 0.17061 0.22017 0.22771 0.23381 0.23726 Eigenvalues --- 0.25725 0.28172 0.31310 0.32528 0.33872 Eigenvalues --- 0.34078 0.34158 0.34671 0.35156 0.35169 Eigenvalues --- 0.35253 0.35676 0.41918 0.43249 0.44582 Eigenvalues --- 0.45795 0.47088 0.48779 0.911891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03911742D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01814 -0.01814 Iteration 1 RMS(Cart)= 0.00021371 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86039 0.00003 0.00000 0.00009 0.00010 2.86049 R2 2.07363 0.00001 -0.00000 0.00003 0.00002 2.07366 R3 2.07130 -0.00001 -0.00000 -0.00001 -0.00001 2.07129 R4 2.06736 -0.00001 0.00000 -0.00003 -0.00002 2.06734 R5 2.66988 -0.00004 0.00001 -0.00002 -0.00001 2.66987 R6 2.64357 0.00000 -0.00001 0.00001 0.00000 2.64357 R7 2.65065 -0.00003 -0.00001 -0.00000 -0.00001 2.65063 R8 2.80794 0.00003 0.00002 0.00008 0.00010 2.80804 R9 2.62946 -0.00000 0.00000 -0.00000 0.00000 2.62946 R10 2.05234 0.00000 -0.00000 0.00001 0.00001 2.05234 R11 2.63800 0.00001 0.00000 -0.00006 -0.00006 2.63795 R12 2.05282 0.00000 -0.00000 0.00000 0.00000 2.05282 R13 2.63829 0.00005 0.00000 0.00005 0.00005 2.63834 R14 2.05389 -0.00001 -0.00000 -0.00002 -0.00002 2.05387 R15 2.05497 -0.00001 0.00000 -0.00002 -0.00002 2.05495 R16 2.29950 -0.00004 -0.00001 -0.00004 -0.00005 2.29945 R17 2.09938 -0.00002 -0.00000 -0.00005 -0.00005 2.09933 A1 1.95415 0.00001 -0.00001 0.00007 0.00006 1.95421 A2 1.95477 0.00000 0.00001 -0.00001 -0.00000 1.95477 A3 1.92960 0.00000 0.00001 0.00000 0.00002 1.92961 A4 1.86842 -0.00000 0.00000 -0.00000 -0.00000 1.86842 A5 1.87441 -0.00001 -0.00000 -0.00004 -0.00005 1.87436 A6 1.87856 -0.00000 -0.00001 -0.00002 -0.00003 1.87853 A7 2.13068 0.00005 -0.00001 0.00004 0.00003 2.13071 A8 2.09377 0.00003 0.00000 0.00002 0.00003 2.09379 A9 2.05850 -0.00008 0.00001 -0.00007 -0.00006 2.05844 A10 2.10139 0.00014 0.00000 0.00002 0.00002 2.10141 A11 2.12222 -0.00002 0.00001 -0.00006 -0.00005 2.12216 A12 2.05585 0.00001 -0.00001 0.00004 0.00002 2.05587 A13 2.10671 -0.00006 -0.00001 0.00004 0.00003 2.10674 A14 2.06402 0.00005 0.00001 0.00008 0.00009 2.06411 A15 2.11243 0.00001 -0.00000 -0.00012 -0.00012 2.11231 A16 2.08145 -0.00001 0.00001 -0.00004 -0.00003 2.08142 A17 2.09961 -0.00000 -0.00000 -0.00002 -0.00003 2.09958 A18 2.10212 0.00002 -0.00000 0.00006 0.00006 2.10218 A19 2.09821 0.00003 0.00000 0.00000 0.00000 2.09821 A20 2.09688 -0.00001 0.00000 0.00003 0.00003 2.09691 A21 2.08808 -0.00002 -0.00000 -0.00003 -0.00003 2.08805 A22 2.11946 0.00001 -0.00001 0.00004 0.00003 2.11950 A23 2.07733 -0.00000 0.00000 0.00000 0.00000 2.07733 A24 2.08638 -0.00001 0.00000 -0.00004 -0.00004 2.08634 A25 2.16651 0.00006 0.00001 -0.00000 0.00001 2.16651 A26 2.02028 0.00004 -0.00002 -0.00009 -0.00011 2.02018 A27 2.09586 0.00007 0.00001 0.00009 0.00010 2.09596 D1 -1.10761 0.00003 0.00003 0.00042 0.00045 -1.10715 D2 2.05798 -0.00003 -0.00000 0.00059 0.00059 2.05857 D3 0.99139 0.00003 0.00003 0.00046 0.00049 0.99188 D4 -2.12621 -0.00003 -0.00000 0.00063 0.00063 -2.12558 D5 3.08632 0.00003 0.00004 0.00043 0.00046 3.08679 D6 -0.03128 -0.00003 0.00000 0.00060 0.00060 -0.03067 D7 3.12440 0.00072 0.00001 0.00005 0.00006 3.12446 D8 0.07769 -0.00101 -0.00004 0.00017 0.00013 0.07782 D9 -0.04072 0.00077 0.00004 -0.00011 -0.00008 -0.04080 D10 -3.08743 -0.00095 -0.00000 0.00000 -0.00000 -3.08743 D11 -3.13149 -0.00025 0.00001 -0.00008 -0.00007 -3.13156 D12 0.00354 -0.00014 0.00002 -0.00022 -0.00020 0.00333 D13 0.03312 -0.00030 -0.00003 0.00009 0.00006 0.03318 D14 -3.11504 -0.00020 -0.00001 -0.00006 -0.00007 -3.11511 D15 0.02421 -0.00079 -0.00003 0.00002 -0.00000 0.02421 D16 -3.12437 -0.00068 -0.00002 -0.00003 -0.00005 -3.12442 D17 3.07445 0.00086 0.00002 -0.00009 -0.00008 3.07438 D18 -0.07413 0.00098 0.00002 -0.00014 -0.00013 -0.07425 D19 -2.60578 -0.00469 0.00004 -0.00012 -0.00007 -2.60585 D20 0.50056 0.00084 0.00006 -0.00014 -0.00009 0.50047 D21 0.62832 -0.00638 0.00000 0.00000 -0.00000 0.62832 D22 -2.54854 -0.00085 0.00002 -0.00003 -0.00001 -2.54855 D23 0.00130 0.00032 -0.00000 0.00010 0.00010 0.00140 D24 -3.13770 0.00021 0.00001 0.00003 0.00005 -3.13766 D25 -3.13311 0.00020 -0.00000 0.00015 0.00014 -3.13296 D26 0.01107 0.00010 0.00001 0.00009 0.00009 0.01117 D27 -0.00925 0.00016 0.00001 -0.00013 -0.00011 -0.00936 D28 3.13794 -0.00005 -0.00001 0.00008 0.00008 3.13802 D29 3.12975 0.00026 0.00000 -0.00006 -0.00006 3.12969 D30 -0.00624 0.00005 -0.00002 0.00015 0.00013 -0.00612 D31 -0.00848 -0.00016 -0.00000 0.00003 0.00003 -0.00845 D32 3.13971 -0.00027 -0.00001 0.00018 0.00017 3.13988 D33 3.12754 0.00005 0.00002 -0.00017 -0.00016 3.12739 D34 -0.00745 -0.00006 0.00001 -0.00003 -0.00002 -0.00747 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.264381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0973 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4128 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4027 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4859 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,11) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.396 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2168 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9643 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0002 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.5577 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0526 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.3956 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6336 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0791 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 119.9639 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9433 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4005 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.594 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7912 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7054 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.2597 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.0336 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2585 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2986 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4426 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2184 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1425 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6383 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4363 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0222 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5405 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1318 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.7536 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.0839 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -63.4612 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 117.9135 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 56.8025 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.8228 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 176.8333 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.792 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.015 -DE/DX = 0.0007 ! ! D8 D(1,2,3,12) 4.4514 -DE/DX = -0.001 ! ! D9 D(7,2,3,4) -2.3331 -DE/DX = 0.0008 ! ! D10 D(7,2,3,12) -176.8967 -DE/DX = -0.001 ! ! D11 D(1,2,7,6) -179.421 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.2027 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.8975 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.4788 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.387 -DE/DX = -0.0008 ! ! D16 D(2,3,4,11) -179.0134 -DE/DX = -0.0007 ! ! D17 D(12,3,4,5) 176.1533 -DE/DX = 0.0009 ! ! D18 D(12,3,4,11) -4.2471 -DE/DX = 0.001 ! ! D19 D(2,3,12,13) -149.2999 -DE/DX = -0.0047 ! ! D20 D(2,3,12,14) 28.6797 -DE/DX = 0.0008 ! ! D21 D(4,3,12,13) 35.9999 -DE/DX = -0.0064 ! ! D22 D(4,3,12,14) -146.0205 -DE/DX = -0.0008 ! ! D23 D(3,4,5,6) 0.0745 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) -179.7772 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.5139 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.6344 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.5301 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.7908 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.3213 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.3578 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.4858 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.8924 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.1949 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.4269 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00919025 RMS(Int)= 0.00772249 Iteration 2 RMS(Cart)= 0.00020893 RMS(Int)= 0.00771989 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00771989 Iteration 1 RMS(Cart)= 0.00392768 RMS(Int)= 0.00327418 Iteration 2 RMS(Cart)= 0.00167270 RMS(Int)= 0.00365217 Iteration 3 RMS(Cart)= 0.00071098 RMS(Int)= 0.00400402 Iteration 4 RMS(Cart)= 0.00030196 RMS(Int)= 0.00417859 Iteration 5 RMS(Cart)= 0.00012821 RMS(Int)= 0.00425656 Iteration 6 RMS(Cart)= 0.00005443 RMS(Int)= 0.00429030 Iteration 7 RMS(Cart)= 0.00002310 RMS(Int)= 0.00430474 Iteration 8 RMS(Cart)= 0.00000981 RMS(Int)= 0.00431089 Iteration 9 RMS(Cart)= 0.00000416 RMS(Int)= 0.00431350 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00431461 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00431508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017183 -0.047769 0.007845 2 6 0 -0.000768 -0.025995 1.521287 3 6 0 1.188002 -0.034752 2.285318 4 6 0 1.128381 0.021111 3.685896 5 6 0 -0.096206 0.041355 4.346268 6 6 0 -1.274715 0.010033 3.599329 7 6 0 -1.221232 -0.026562 2.204984 8 1 0 -2.146103 -0.048126 1.633438 9 1 0 -2.239168 0.022764 4.100260 10 1 0 -0.133123 0.085064 5.431068 11 1 0 2.062594 0.039533 4.239452 12 6 0 2.525892 0.053421 1.644722 13 8 0 3.516785 -0.520901 2.056287 14 1 0 2.558361 0.587843 0.671337 15 1 0 0.491647 0.849131 -0.409997 16 1 0 0.564334 -0.912965 -0.383890 17 1 0 -1.001734 -0.093186 -0.387824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513705 0.000000 3 C 2.560833 1.413150 0.000000 4 C 3.842859 2.441870 1.402959 0.000000 5 C 4.340819 2.827395 2.429505 1.391443 0.000000 6 C 3.817210 2.437724 2.791702 2.404680 1.395630 7 C 2.522209 1.398919 2.410586 2.777779 2.419792 8 H 2.705985 2.148378 3.397260 3.865180 3.401401 9 H 4.673752 3.415248 3.878507 3.392947 2.157117 10 H 5.426931 3.913597 3.414011 2.154323 1.086308 11 H 4.700832 3.413236 2.142212 1.086056 2.161442 12 C 2.997203 2.530919 1.485963 2.473959 3.764823 13 O 4.082546 3.592260 2.389985 2.941747 4.314377 14 H 2.702187 2.765566 2.206909 3.384316 4.566234 15 H 1.097332 2.176735 2.920767 4.226983 4.860054 16 H 1.096082 2.176179 2.878349 4.213526 4.870465 17 H 1.093987 2.156653 3.456016 4.598440 4.821795 6 7 8 9 10 6 C 0.000000 7 C 1.395850 0.000000 8 H 2.151145 1.087435 0.000000 9 H 1.086860 2.151906 2.469595 0.000000 10 H 2.159660 3.406473 4.300211 2.492058 0.000000 11 H 3.398273 3.863540 4.950972 4.304046 2.498639 12 C 4.273988 3.789621 4.673111 5.360635 4.626854 13 O 5.061752 4.766056 5.698299 6.132242 5.007811 14 H 4.857929 4.124911 4.843767 5.923945 5.491076 15 H 4.460808 3.246370 3.455201 5.336914 5.923865 16 H 4.483308 3.267449 3.487696 5.370551 5.941064 17 H 3.997820 2.602936 2.323169 4.656994 5.886065 11 12 13 14 15 11 H 0.000000 12 C 2.635804 0.000000 13 O 2.682343 1.217005 0.000000 14 H 3.643882 1.110918 2.016427 0.000000 15 H 4.974002 2.998862 4.136545 2.347097 0.000000 16 H 4.952507 2.982763 3.850344 2.709627 1.763789 17 H 5.551523 4.073927 5.154962 3.776228 1.765967 16 17 16 H 0.000000 17 H 1.767660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5177261 1.5330005 0.9691396 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7835822655 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.010345 0.000876 -0.002555 Rot= 0.999997 -0.000423 -0.001123 0.002138 Ang= -0.28 deg. 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) = -384.883342565 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020538 -0.000083027 0.000018634 2 6 0.000326885 -0.000321891 -0.000423761 3 6 -0.000586139 0.013768373 0.003482026 4 6 0.000701618 -0.005544459 -0.000176319 5 6 -0.000055860 -0.000111790 0.000241539 6 6 -0.000080493 0.000143696 0.000193155 7 6 0.000166904 -0.000245523 -0.000085440 8 1 0.000037169 -0.000038240 -0.000043497 9 1 0.000010119 -0.000007173 0.000004373 10 1 0.000023576 -0.000001156 0.000003883 11 1 0.000000116 -0.000055850 0.000226528 12 6 -0.003695350 -0.018608315 -0.010168346 13 8 0.002252137 0.007991044 0.005188341 14 1 0.000866416 0.003061026 0.001578181 15 1 0.000014832 0.000035330 -0.000031664 16 1 0.000036351 -0.000001015 0.000011442 17 1 0.000002258 0.000018969 -0.000019076 ------------------------------------------------------------------- Cartesian Forces: Max 0.018608315 RMS 0.003974862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010496058 RMS 0.001667174 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01530 0.01833 0.02027 0.02105 Eigenvalues --- 0.02130 0.02144 0.02156 0.02181 0.02301 Eigenvalues --- 0.04516 0.06972 0.07082 0.14885 0.15998 Eigenvalues --- 0.16009 0.16028 0.16055 0.16129 0.16183 Eigenvalues --- 0.17058 0.22018 0.22768 0.23369 0.23710 Eigenvalues --- 0.25716 0.28140 0.31309 0.32524 0.33871 Eigenvalues --- 0.34078 0.34157 0.34670 0.35156 0.35169 Eigenvalues --- 0.35253 0.35675 0.41913 0.43246 0.44582 Eigenvalues --- 0.45795 0.47088 0.48778 0.911881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.02856601D-04 EMin= 1.49198174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01811086 RMS(Int)= 0.00079584 Iteration 2 RMS(Cart)= 0.00075313 RMS(Int)= 0.00020238 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00020238 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86049 0.00002 0.00000 -0.00018 -0.00018 2.86031 R2 2.07366 0.00005 0.00000 0.00039 0.00039 2.07405 R3 2.07130 0.00001 0.00000 0.00007 0.00007 2.07137 R4 2.06734 0.00000 0.00000 -0.00009 -0.00009 2.06725 R5 2.67047 -0.00034 0.00000 -0.00136 -0.00135 2.66911 R6 2.64357 -0.00005 0.00000 -0.00032 -0.00032 2.64325 R7 2.65121 -0.00011 0.00000 -0.00133 -0.00132 2.64988 R8 2.80806 0.00050 0.00000 0.00295 0.00295 2.81101 R9 2.62945 0.00011 0.00000 0.00105 0.00105 2.63049 R10 2.05235 0.00011 0.00000 0.00024 0.00024 2.05259 R11 2.63736 0.00012 0.00000 -0.00025 -0.00026 2.63710 R12 2.05282 0.00000 0.00000 0.00001 0.00001 2.05283 R13 2.63777 0.00036 0.00000 0.00098 0.00097 2.63875 R14 2.05387 -0.00001 0.00000 -0.00012 -0.00012 2.05375 R15 2.05495 -0.00001 0.00000 -0.00002 -0.00002 2.05493 R16 2.29981 -0.00018 0.00000 -0.00148 -0.00148 2.29833 R17 2.09933 0.00012 0.00000 0.00093 0.00093 2.10026 A1 1.95421 0.00001 0.00000 -0.00045 -0.00045 1.95375 A2 1.95477 -0.00003 0.00000 -0.00075 -0.00075 1.95402 A3 1.92961 0.00003 0.00000 0.00126 0.00126 1.93088 A4 1.86842 -0.00001 0.00000 -0.00055 -0.00055 1.86787 A5 1.87436 -0.00002 0.00000 0.00002 0.00002 1.87438 A6 1.87853 0.00002 0.00000 0.00047 0.00047 1.87900 A7 2.12999 0.00010 0.00000 -0.00223 -0.00224 2.12775 A8 2.09323 0.00024 0.00000 0.00316 0.00316 2.09639 A9 2.05971 -0.00034 0.00000 -0.00096 -0.00096 2.05875 A10 2.09872 0.00059 0.00000 0.00268 0.00265 2.10138 A11 2.12228 -0.00061 0.00000 -0.00284 -0.00288 2.11940 A12 2.05586 0.00026 0.00000 0.00170 0.00167 2.05753 A13 2.10804 -0.00019 0.00000 -0.00157 -0.00157 2.10647 A14 2.06343 0.00029 0.00000 0.00337 0.00337 2.06680 A15 2.11168 -0.00010 0.00000 -0.00180 -0.00180 2.10988 A16 2.08155 -0.00014 0.00000 0.00012 0.00012 2.08167 A17 2.09952 0.00004 0.00000 -0.00054 -0.00053 2.09899 A18 2.10210 0.00010 0.00000 0.00042 0.00042 2.10252 A19 2.09770 0.00003 0.00000 0.00015 0.00015 2.09784 A20 2.09716 -0.00002 0.00000 -0.00005 -0.00005 2.09711 A21 2.08830 -0.00001 0.00000 -0.00008 -0.00008 2.08821 A22 2.11955 0.00008 0.00000 -0.00013 -0.00014 2.11941 A23 2.07733 -0.00010 0.00000 -0.00008 -0.00007 2.07725 A24 2.08628 0.00002 0.00000 0.00021 0.00021 2.08649 A25 2.16432 0.00096 0.00000 0.00373 0.00270 2.16702 A26 2.01816 0.00048 0.00000 0.00136 0.00033 2.01849 A27 2.09386 -0.00006 0.00000 0.00411 0.00308 2.09693 D1 -1.10762 0.00000 0.00000 0.00059 0.00059 -1.10703 D2 2.05904 0.00000 0.00000 0.00209 0.00209 2.06113 D3 0.99141 -0.00002 0.00000 -0.00095 -0.00095 0.99046 D4 -2.12511 -0.00002 0.00000 0.00054 0.00054 -2.12457 D5 3.08632 0.00000 0.00000 0.00001 0.00001 3.08633 D6 -0.03021 0.00000 0.00000 0.00150 0.00150 -0.02870 D7 3.11271 0.00097 0.00000 0.00863 0.00863 3.12134 D8 0.09439 -0.00141 0.00000 -0.00645 -0.00644 0.08795 D9 -0.05348 0.00097 0.00000 0.00722 0.00722 -0.04626 D10 -3.07180 -0.00140 0.00000 -0.00786 -0.00785 -3.07965 D11 -3.12744 -0.00034 0.00000 -0.00249 -0.00248 -3.12992 D12 0.00562 -0.00021 0.00000 -0.00197 -0.00197 0.00365 D13 0.03822 -0.00035 0.00000 -0.00103 -0.00102 0.03719 D14 -3.11190 -0.00021 0.00000 -0.00051 -0.00051 -3.11241 D15 0.03721 -0.00102 0.00000 -0.00939 -0.00940 0.02781 D16 -3.11329 -0.00092 0.00000 -0.00881 -0.00882 -3.12212 D17 3.06014 0.00121 0.00000 0.00481 0.00483 3.06497 D18 -0.09037 0.00130 0.00000 0.00538 0.00540 -0.08497 D19 -2.52892 -0.00815 0.00000 0.01480 0.01478 -2.51413 D20 0.48667 0.00452 0.00000 0.09931 0.09932 0.58599 D21 0.73303 -0.01050 0.00000 0.00000 0.00000 0.73304 D22 -2.53457 0.00218 0.00000 0.08451 0.08454 -2.45003 D23 -0.00380 0.00041 0.00000 0.00508 0.00508 0.00127 D24 -3.14117 0.00027 0.00000 0.00315 0.00315 -3.13802 D25 -3.13624 0.00031 0.00000 0.00446 0.00446 -3.13177 D26 0.00958 0.00017 0.00000 0.00253 0.00253 0.01211 D27 -0.01199 0.00025 0.00000 0.00126 0.00126 -0.01073 D28 3.13892 -0.00009 0.00000 -0.00133 -0.00134 3.13759 D29 3.12538 0.00039 0.00000 0.00319 0.00319 3.12857 D30 -0.00690 0.00005 0.00000 0.00059 0.00059 -0.00630 D31 -0.00579 -0.00028 0.00000 -0.00329 -0.00329 -0.00908 D32 -3.13882 -0.00041 0.00000 -0.00381 -0.00380 3.14057 D33 3.12653 0.00006 0.00000 -0.00070 -0.00071 3.12582 D34 -0.00649 -0.00008 0.00000 -0.00122 -0.00122 -0.00771 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.118857 0.001800 NO RMS Displacement 0.018092 0.001200 NO Predicted change in Energy=-3.069052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016519 -0.056098 0.006673 2 6 0 -0.004041 -0.027159 1.519865 3 6 0 1.184498 -0.033358 2.282954 4 6 0 1.129046 0.018548 3.683153 5 6 0 -0.095125 0.043670 4.345291 6 6 0 -1.274639 0.015075 3.600085 7 6 0 -1.223367 -0.025209 2.205243 8 1 0 -2.149019 -0.048196 1.635041 9 1 0 -2.238276 0.030362 4.102380 10 1 0 -0.129957 0.087233 5.430169 11 1 0 2.063110 0.030664 4.237388 12 6 0 2.521945 0.042757 1.636296 13 8 0 3.509560 -0.541635 2.039167 14 1 0 2.573298 0.650740 0.707347 15 1 0 0.493155 0.838491 -0.414185 16 1 0 0.564622 -0.923343 -0.379263 17 1 0 -1.001199 -0.102543 -0.391821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513609 0.000000 3 C 2.558544 1.412433 0.000000 4 C 3.841848 2.442497 1.402258 0.000000 5 C 4.341201 2.827780 2.428292 1.391996 0.000000 6 C 3.819001 2.437933 2.790079 2.405123 1.395494 7 C 2.524278 1.398750 2.409132 2.778485 2.420223 8 H 2.709465 2.148171 3.395931 3.865868 3.401819 9 H 4.676152 3.415333 3.876823 3.393340 2.156914 10 H 5.427367 3.914002 3.412814 2.154500 1.086311 11 H 4.700534 3.414877 2.143798 1.086185 2.160970 12 C 2.990419 2.529635 1.487523 2.475960 3.766657 13 O 4.070395 3.588837 2.392423 2.946751 4.319090 14 H 2.743663 2.786110 2.208912 3.367633 4.552324 15 H 1.097539 2.176489 2.917642 4.226683 4.861113 16 H 1.096120 2.175595 2.874669 4.208202 4.867422 17 H 1.093940 2.157441 3.454921 4.599785 4.825202 6 7 8 9 10 6 C 0.000000 7 C 1.396366 0.000000 8 H 2.151730 1.087424 0.000000 9 H 1.086798 2.152269 2.470203 0.000000 10 H 2.159794 3.407101 4.300924 2.492241 0.000000 11 H 3.398083 3.864410 4.951814 4.303505 2.497092 12 C 4.274492 3.788889 4.671850 5.361104 4.629042 13 O 5.063097 4.763913 5.694411 6.133649 5.014025 14 H 4.855783 4.137060 4.863066 5.921349 5.470848 15 H 4.462900 3.248665 3.459281 5.339771 5.925296 16 H 4.483160 3.268520 3.491011 5.371306 5.937441 17 H 4.002988 2.607696 2.329938 4.663246 5.889876 11 12 13 14 15 11 H 0.000000 12 C 2.641279 0.000000 13 O 2.692938 1.216224 0.000000 14 H 3.620218 1.111408 2.017942 0.000000 15 H 4.975387 2.992266 4.125819 2.370670 0.000000 16 H 4.946622 2.971017 3.829773 2.773668 1.763628 17 H 5.553135 4.067791 5.142903 3.814792 1.766109 16 17 16 H 0.000000 17 H 1.767956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5208506 1.5314523 0.9697459 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7679014455 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.010204 -0.005609 -0.003906 Rot= 0.999998 0.000404 -0.000845 0.001631 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.883650055 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023512 0.000075440 0.000066327 2 6 -0.000000348 -0.000117796 -0.000052977 3 6 0.000080050 0.010104347 0.001489739 4 6 0.000503112 -0.005267120 0.000172029 5 6 0.000019320 -0.000030067 -0.000010773 6 6 -0.000049799 0.000053566 -0.000103950 7 6 -0.000022760 0.000023345 0.000040334 8 1 -0.000023964 -0.000013669 -0.000010409 9 1 -0.000026253 -0.000018256 0.000007656 10 1 -0.000003633 -0.000012342 -0.000006231 11 1 0.000012783 0.000018895 -0.000028840 12 6 -0.002053453 -0.010011789 -0.005317146 13 8 0.001543950 0.005151431 0.003709262 14 1 0.000016304 0.000091832 -0.000009529 15 1 0.000004411 -0.000020518 0.000039266 16 1 0.000009664 -0.000021483 0.000010059 17 1 -0.000032897 -0.000005816 0.000005185 ------------------------------------------------------------------- Cartesian Forces: Max 0.010104347 RMS 0.002456750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007168578 RMS 0.001069877 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.07D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 6.6777D-01 4.0127D-01 Trust test= 1.00D+00 RLast= 1.34D-01 DXMaxT set to 4.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01518 0.01836 0.02030 0.02105 Eigenvalues --- 0.02130 0.02144 0.02156 0.02181 0.02302 Eigenvalues --- 0.04476 0.06980 0.07075 0.14885 0.15998 Eigenvalues --- 0.16008 0.16029 0.16055 0.16130 0.16184 Eigenvalues --- 0.17065 0.22019 0.22777 0.23378 0.23718 Eigenvalues --- 0.25726 0.28157 0.31315 0.32514 0.33872 Eigenvalues --- 0.34077 0.34157 0.34672 0.35156 0.35169 Eigenvalues --- 0.35253 0.35675 0.41917 0.43241 0.44583 Eigenvalues --- 0.45803 0.47091 0.48785 0.911891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.32246732D-07 EMin= 1.49167337D-03 Quartic linear search produced a step of 0.02346. Iteration 1 RMS(Cart)= 0.00120011 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86031 -0.00012 -0.00000 -0.00040 -0.00040 2.85990 R2 2.07405 -0.00003 0.00001 -0.00013 -0.00012 2.07393 R3 2.07137 0.00002 0.00000 0.00010 0.00010 2.07146 R4 2.06725 0.00003 -0.00000 0.00008 0.00008 2.06732 R5 2.66911 -0.00003 -0.00003 0.00002 -0.00001 2.66910 R6 2.64325 -0.00000 -0.00001 -0.00001 -0.00002 2.64324 R7 2.64988 -0.00014 -0.00003 -0.00024 -0.00027 2.64961 R8 2.81101 0.00002 0.00007 0.00004 0.00010 2.81111 R9 2.63049 0.00005 0.00002 0.00012 0.00014 2.63064 R10 2.05259 -0.00000 0.00001 -0.00002 -0.00001 2.05258 R11 2.63710 0.00013 -0.00001 0.00017 0.00016 2.63726 R12 2.05283 -0.00001 0.00000 -0.00001 -0.00001 2.05282 R13 2.63875 -0.00004 0.00002 -0.00017 -0.00014 2.63861 R14 2.05375 0.00003 -0.00000 0.00008 0.00007 2.05382 R15 2.05493 0.00003 -0.00000 0.00007 0.00007 2.05500 R16 2.29833 0.00001 -0.00003 -0.00001 -0.00005 2.29828 R17 2.10026 0.00006 0.00002 0.00017 0.00020 2.10045 A1 1.95375 -0.00003 -0.00001 -0.00010 -0.00011 1.95364 A2 1.95402 -0.00002 -0.00002 -0.00022 -0.00024 1.95378 A3 1.93088 -0.00001 0.00003 -0.00007 -0.00004 1.93084 A4 1.86787 0.00002 -0.00001 0.00010 0.00009 1.86796 A5 1.87438 0.00003 0.00000 0.00025 0.00025 1.87463 A6 1.87900 0.00002 0.00001 0.00007 0.00008 1.87908 A7 2.12775 0.00000 -0.00005 -0.00018 -0.00023 2.12752 A8 2.09639 0.00002 0.00007 -0.00004 0.00003 2.09642 A9 2.05875 -0.00002 -0.00002 0.00023 0.00021 2.05896 A10 2.10138 0.00019 0.00006 0.00006 0.00012 2.10150 A11 2.11940 -0.00001 -0.00007 0.00010 0.00003 2.11943 A12 2.05753 -0.00001 0.00004 -0.00001 0.00003 2.05756 A13 2.10647 -0.00015 -0.00004 -0.00025 -0.00029 2.10618 A14 2.06680 0.00004 0.00008 -0.00007 0.00001 2.06681 A15 2.10988 0.00010 -0.00004 0.00033 0.00028 2.11017 A16 2.08167 0.00003 0.00000 0.00022 0.00022 2.08190 A17 2.09899 -0.00001 -0.00001 -0.00008 -0.00009 2.09889 A18 2.10252 -0.00002 0.00001 -0.00014 -0.00013 2.10240 A19 2.09784 0.00002 0.00000 -0.00004 -0.00004 2.09780 A20 2.09711 -0.00000 -0.00000 0.00005 0.00005 2.09716 A21 2.08821 -0.00001 -0.00000 -0.00001 -0.00001 2.08821 A22 2.11941 -0.00005 -0.00000 -0.00019 -0.00019 2.11922 A23 2.07725 0.00003 -0.00000 0.00013 0.00013 2.07738 A24 2.08649 0.00002 0.00001 0.00007 0.00007 2.08656 A25 2.16702 0.00014 0.00006 0.00022 0.00026 2.16728 A26 2.01849 0.00004 0.00001 -0.00018 -0.00020 2.01829 A27 2.09693 0.00004 0.00007 -0.00005 -0.00000 2.09693 D1 -1.10703 0.00005 0.00001 0.00350 0.00351 -1.10352 D2 2.06113 -0.00003 0.00005 0.00276 0.00281 2.06393 D3 0.99046 0.00004 -0.00002 0.00340 0.00338 0.99384 D4 -2.12457 -0.00004 0.00001 0.00266 0.00267 -2.12190 D5 3.08633 0.00004 0.00000 0.00329 0.00329 3.08962 D6 -0.02870 -0.00004 0.00004 0.00255 0.00259 -0.02612 D7 3.12134 0.00080 0.00020 -0.00009 0.00011 3.12146 D8 0.08795 -0.00115 -0.00015 -0.00172 -0.00187 0.08608 D9 -0.04626 0.00087 0.00017 0.00063 0.00080 -0.04546 D10 -3.07965 -0.00108 -0.00018 -0.00100 -0.00118 -3.08083 D11 -3.12992 -0.00028 -0.00006 0.00014 0.00008 -3.12984 D12 0.00365 -0.00014 -0.00005 0.00060 0.00055 0.00421 D13 0.03719 -0.00035 -0.00002 -0.00056 -0.00059 0.03661 D14 -3.11241 -0.00022 -0.00001 -0.00010 -0.00012 -3.11253 D15 0.02781 -0.00089 -0.00022 -0.00013 -0.00035 0.02746 D16 -3.12212 -0.00076 -0.00021 -0.00020 -0.00040 -3.12252 D17 3.06497 0.00099 0.00011 0.00145 0.00156 3.06653 D18 -0.08497 0.00112 0.00013 0.00138 0.00151 -0.08346 D19 -2.51413 -0.00525 0.00035 0.00159 0.00194 -2.51220 D20 0.58599 0.00103 0.00233 0.00133 0.00367 0.58965 D21 0.73304 -0.00717 0.00000 0.00000 0.00000 0.73304 D22 -2.45003 -0.00089 0.00198 -0.00026 0.00173 -2.44830 D23 0.00127 0.00034 0.00012 -0.00047 -0.00035 0.00092 D24 -3.13802 0.00023 0.00007 -0.00042 -0.00035 -3.13837 D25 -3.13177 0.00021 0.00010 -0.00040 -0.00029 -3.13207 D26 0.01211 0.00010 0.00006 -0.00035 -0.00029 0.01182 D27 -0.01073 0.00019 0.00003 0.00054 0.00057 -0.01015 D28 3.13759 -0.00007 -0.00003 -0.00019 -0.00022 3.13737 D29 3.12857 0.00030 0.00007 0.00050 0.00057 3.12914 D30 -0.00630 0.00005 0.00001 -0.00023 -0.00022 -0.00652 D31 -0.00908 -0.00018 -0.00008 -0.00002 -0.00010 -0.00918 D32 3.14057 -0.00032 -0.00009 -0.00048 -0.00057 3.14000 D33 3.12582 0.00007 -0.00002 0.00071 0.00069 3.12651 D34 -0.00771 -0.00006 -0.00003 0.00025 0.00022 -0.00750 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004712 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-4.561756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016578 -0.056149 0.006969 2 6 0 -0.004207 -0.027203 1.519945 3 6 0 1.184405 -0.032359 2.282919 4 6 0 1.129210 0.019375 3.682991 5 6 0 -0.095102 0.043718 4.345058 6 6 0 -1.274773 0.014935 3.599946 7 6 0 -1.223604 -0.025453 2.205179 8 1 0 -2.149284 -0.049127 1.634980 9 1 0 -2.238412 0.029415 4.102345 10 1 0 -0.129953 0.086829 5.429946 11 1 0 2.063370 0.031924 4.237044 12 6 0 2.521867 0.042541 1.636024 13 8 0 3.509120 -0.542753 2.038392 14 1 0 2.573830 0.652123 0.708033 15 1 0 0.495649 0.837181 -0.413632 16 1 0 0.562659 -0.924873 -0.378654 17 1 0 -1.001224 -0.100124 -0.391703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513396 0.000000 3 C 2.558190 1.412428 0.000000 4 C 3.841458 2.442452 1.402115 0.000000 5 C 4.340676 2.827464 2.428033 1.392072 0.000000 6 C 3.818655 2.437728 2.790045 2.405421 1.395580 7 C 2.524108 1.398741 2.409274 2.778790 2.420204 8 H 2.709507 2.148271 3.396113 3.866208 3.401882 9 H 4.675939 3.415211 3.876829 3.393647 2.157056 10 H 5.426841 3.913684 3.412554 2.154506 1.086304 11 H 4.700070 3.414820 2.143669 1.086180 2.161205 12 C 2.989989 2.529701 1.487578 2.475905 3.766616 13 O 4.069559 3.588599 2.392612 2.946975 4.319152 14 H 2.744573 2.786927 2.208910 3.367146 4.552066 15 H 1.097475 2.176174 2.915797 4.225225 4.860422 16 H 1.096171 2.175277 2.875260 4.208271 4.866649 17 H 1.093981 2.157258 3.454732 4.599583 4.824796 6 7 8 9 10 6 C 0.000000 7 C 1.396290 0.000000 8 H 2.151735 1.087460 0.000000 9 H 1.086837 2.152228 2.470223 0.000000 10 H 2.159788 3.407023 4.300924 2.492272 0.000000 11 H 3.398438 3.864708 4.952147 4.303891 2.497338 12 C 4.274602 3.789078 4.672050 5.361265 4.629034 13 O 5.063111 4.763832 5.694202 6.133628 5.014166 14 H 4.856018 4.137760 4.864030 5.921722 5.470509 15 H 4.463103 3.249328 3.460927 5.340563 5.924678 16 H 4.482037 3.267397 3.489454 5.369918 5.936589 17 H 4.002666 2.607456 2.329826 4.663034 5.889454 11 12 13 14 15 11 H 0.000000 12 C 2.641143 0.000000 13 O 2.693421 1.216198 0.000000 14 H 3.619273 1.111512 2.018007 0.000000 15 H 4.973427 2.989666 4.122820 2.368800 0.000000 16 H 4.946945 2.972089 3.830112 2.777159 1.763675 17 H 5.552880 4.067457 5.142420 3.815273 1.766253 16 17 16 H 0.000000 17 H 1.768082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5213964 1.5313484 0.9698472 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7760011946 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000425 -0.000111 -0.000164 Rot= 1.000000 0.000020 -0.000032 0.000048 Ang= 0.01 deg. 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) = -384.883650513 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004893 -0.000004720 -0.000004909 2 6 0.000011143 -0.000004631 -0.000011013 3 6 0.000113478 0.009890066 0.001401595 4 6 0.000391905 -0.005255370 0.000233779 5 6 0.000009654 0.000011954 -0.000001143 6 6 -0.000001756 -0.000011041 -0.000009729 7 6 -0.000004031 0.000006862 0.000017862 8 1 0.000004022 0.000002334 -0.000004792 9 1 0.000005769 -0.000000181 0.000007864 10 1 -0.000005250 0.000001344 0.000001655 11 1 -0.000004108 0.000005148 -0.000001682 12 6 -0.002040148 -0.009725813 -0.005307589 13 8 0.001506777 0.005083721 0.003701345 14 1 0.000012564 0.000002615 -0.000010674 15 1 0.000004422 -0.000003074 0.000003605 16 1 -0.000002753 0.000003879 -0.000010801 17 1 0.000003204 -0.000003093 -0.000005375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009890066 RMS 0.002410591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086355 RMS 0.001057073 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 8 out of 61 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 DE= -4.58D-07 DEPred=-4.56D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.53D-03 DXMaxT set to 4.01D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.01427 0.01834 0.02030 0.02099 Eigenvalues --- 0.02136 0.02145 0.02156 0.02203 0.02317 Eigenvalues --- 0.04542 0.06977 0.07079 0.14897 0.15988 Eigenvalues --- 0.16001 0.16025 0.16077 0.16116 0.16170 Eigenvalues --- 0.17235 0.22037 0.22850 0.23351 0.23723 Eigenvalues --- 0.26070 0.28163 0.31743 0.32472 0.33870 Eigenvalues --- 0.34100 0.34194 0.34664 0.35162 0.35190 Eigenvalues --- 0.35263 0.35701 0.41925 0.43335 0.44736 Eigenvalues --- 0.46073 0.47246 0.48854 0.911901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.91794137D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12867 -0.12867 Iteration 1 RMS(Cart)= 0.00019780 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85990 0.00002 -0.00005 0.00010 0.00005 2.85995 R2 2.07393 -0.00000 -0.00002 0.00000 -0.00001 2.07391 R3 2.07146 -0.00000 0.00001 -0.00001 0.00001 2.07147 R4 2.06732 -0.00000 0.00001 -0.00001 -0.00000 2.06732 R5 2.66910 -0.00004 -0.00000 0.00000 -0.00000 2.66910 R6 2.64324 0.00001 -0.00000 0.00003 0.00002 2.64326 R7 2.64961 -0.00002 -0.00003 0.00007 0.00004 2.64965 R8 2.81111 0.00000 0.00001 -0.00001 0.00001 2.81112 R9 2.63064 -0.00001 0.00002 -0.00004 -0.00002 2.63062 R10 2.05258 -0.00000 -0.00000 -0.00001 -0.00001 2.05257 R11 2.63726 0.00004 0.00002 -0.00002 -0.00000 2.63726 R12 2.05282 0.00000 -0.00000 0.00001 0.00000 2.05282 R13 2.63861 0.00004 -0.00002 0.00002 -0.00000 2.63860 R14 2.05382 -0.00000 0.00001 -0.00001 -0.00000 2.05382 R15 2.05500 -0.00000 0.00001 -0.00001 -0.00000 2.05500 R16 2.29828 0.00000 -0.00001 0.00001 0.00000 2.29828 R17 2.10045 0.00001 0.00003 0.00001 0.00003 2.10049 A1 1.95364 -0.00001 -0.00001 -0.00003 -0.00004 1.95360 A2 1.95378 0.00002 -0.00003 0.00010 0.00007 1.95386 A3 1.93084 0.00001 -0.00000 0.00006 0.00005 1.93089 A4 1.86796 -0.00001 0.00001 -0.00006 -0.00005 1.86790 A5 1.87463 0.00000 0.00003 -0.00001 0.00002 1.87465 A6 1.87908 -0.00001 0.00001 -0.00006 -0.00005 1.87903 A7 2.12752 0.00005 -0.00003 0.00005 0.00002 2.12754 A8 2.09642 0.00004 0.00000 0.00002 0.00003 2.09645 A9 2.05896 -0.00010 0.00003 -0.00007 -0.00005 2.05892 A10 2.10150 0.00018 0.00002 0.00003 0.00004 2.10154 A11 2.11943 -0.00001 0.00000 -0.00004 -0.00004 2.11940 A12 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A13 2.10618 -0.00009 -0.00004 0.00002 -0.00002 2.10617 A14 2.06681 0.00005 0.00000 0.00001 0.00001 2.06681 A15 2.11017 0.00004 0.00004 -0.00002 0.00001 2.11018 A16 2.08190 -0.00001 0.00003 -0.00004 -0.00001 2.08189 A17 2.09889 0.00001 -0.00001 0.00005 0.00004 2.09893 A18 2.10240 0.00000 -0.00002 -0.00001 -0.00003 2.10237 A19 2.09780 0.00004 -0.00001 0.00002 0.00002 2.09782 A20 2.09716 -0.00003 0.00001 -0.00008 -0.00007 2.09709 A21 2.08821 -0.00001 -0.00000 0.00005 0.00005 2.08826 A22 2.11922 0.00000 -0.00002 0.00004 0.00002 2.11924 A23 2.07738 -0.00001 0.00002 -0.00006 -0.00004 2.07733 A24 2.08656 0.00001 0.00001 0.00002 0.00003 2.08659 A25 2.16728 0.00006 0.00003 -0.00006 -0.00002 2.16725 A26 2.01829 0.00009 -0.00003 0.00011 0.00008 2.01838 A27 2.09693 0.00006 -0.00000 -0.00006 -0.00006 2.09687 D1 -1.10352 0.00003 0.00045 0.00015 0.00060 -1.10291 D2 2.06393 -0.00003 0.00036 0.00016 0.00052 2.06445 D3 0.99384 0.00003 0.00043 0.00012 0.00055 0.99439 D4 -2.12190 -0.00003 0.00034 0.00013 0.00047 -2.12143 D5 3.08962 0.00003 0.00042 0.00015 0.00057 3.09019 D6 -0.02612 -0.00003 0.00033 0.00016 0.00049 -0.02563 D7 3.12146 0.00080 0.00001 0.00005 0.00007 3.12152 D8 0.08608 -0.00112 -0.00024 0.00010 -0.00014 0.08594 D9 -0.04546 0.00086 0.00010 0.00005 0.00015 -0.04531 D10 -3.08083 -0.00105 -0.00015 0.00009 -0.00006 -3.08089 D11 -3.12984 -0.00028 0.00001 -0.00005 -0.00004 -3.12988 D12 0.00421 -0.00015 0.00007 -0.00009 -0.00002 0.00419 D13 0.03661 -0.00034 -0.00008 -0.00005 -0.00013 0.03648 D14 -3.11253 -0.00022 -0.00001 -0.00008 -0.00010 -3.11263 D15 0.02746 -0.00088 -0.00004 -0.00015 -0.00019 0.02727 D16 -3.12252 -0.00075 -0.00005 0.00012 0.00006 -3.12246 D17 3.06653 0.00096 0.00020 -0.00019 0.00001 3.06654 D18 -0.08346 0.00110 0.00019 0.00007 0.00026 -0.08319 D19 -2.51220 -0.00521 0.00025 -0.00005 0.00021 -2.51199 D20 0.58965 0.00094 0.00047 -0.00026 0.00021 0.58986 D21 0.73304 -0.00709 0.00000 0.00000 -0.00000 0.73304 D22 -2.44830 -0.00094 0.00022 -0.00022 0.00001 -2.44830 D23 0.00092 0.00036 -0.00004 0.00025 0.00020 0.00113 D24 -3.13837 0.00024 -0.00004 0.00018 0.00013 -3.13824 D25 -3.13207 0.00022 -0.00004 -0.00002 -0.00006 -3.13213 D26 0.01182 0.00011 -0.00004 -0.00009 -0.00013 0.01169 D27 -0.01015 0.00017 0.00007 -0.00025 -0.00017 -0.01033 D28 3.13737 -0.00006 -0.00003 -0.00003 -0.00005 3.13731 D29 3.12914 0.00029 0.00007 -0.00018 -0.00010 3.12903 D30 -0.00652 0.00005 -0.00003 0.00004 0.00001 -0.00651 D31 -0.00918 -0.00018 -0.00001 0.00015 0.00014 -0.00904 D32 3.14000 -0.00030 -0.00007 0.00018 0.00011 3.14011 D33 3.12651 0.00006 0.00009 -0.00007 0.00002 3.12653 D34 -0.00750 -0.00007 0.00003 -0.00004 -0.00001 -0.00750 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.756678D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4124 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2162 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1115 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9356 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9436 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6289 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0261 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4084 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6634 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.898 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.1161 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.97 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4069 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.4346 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.8894 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6753 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.4193 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.9036 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2839 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2576 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4584 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1951 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1586 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6454 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4223 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0249 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5513 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1759 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.6397 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1454 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -63.2268 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.2547 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 56.9427 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.5757 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 177.0222 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.4963 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.8463 -DE/DX = 0.0008 ! ! D8 D(1,2,3,12) 4.9323 -DE/DX = -0.0011 ! ! D9 D(7,2,3,4) -2.6048 -DE/DX = 0.0009 ! ! D10 D(7,2,3,12) -176.5188 -DE/DX = -0.0011 ! ! D11 D(1,2,7,6) -179.3267 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.241 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.0975 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.3348 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.5735 -DE/DX = -0.0009 ! ! D16 D(2,3,4,11) -178.9073 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 175.6991 -DE/DX = 0.001 ! ! D18 D(12,3,4,11) -4.7817 -DE/DX = 0.0011 ! ! D19 D(2,3,12,13) -143.9382 -DE/DX = -0.0052 ! ! D20 D(2,3,12,14) 33.7846 -DE/DX = 0.0009 ! ! D21 D(4,3,12,13) 41.9999 -DE/DX = -0.0071 ! ! D22 D(4,3,12,14) -140.2773 -DE/DX = -0.0009 ! ! D23 D(3,4,5,6) 0.053 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.8156 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.4542 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.6773 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.5818 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.7579 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.2864 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.3738 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.526 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.9085 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.136 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.4295 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933631 RMS(Int)= 0.00772294 Iteration 2 RMS(Cart)= 0.00020726 RMS(Int)= 0.00772028 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772028 Iteration 1 RMS(Cart)= 0.00399236 RMS(Int)= 0.00327476 Iteration 2 RMS(Cart)= 0.00170074 RMS(Int)= 0.00365283 Iteration 3 RMS(Cart)= 0.00072304 RMS(Int)= 0.00400481 Iteration 4 RMS(Cart)= 0.00030714 RMS(Int)= 0.00417948 Iteration 5 RMS(Cart)= 0.00013043 RMS(Int)= 0.00425750 Iteration 6 RMS(Cart)= 0.00005538 RMS(Int)= 0.00429127 Iteration 7 RMS(Cart)= 0.00002351 RMS(Int)= 0.00430572 Iteration 8 RMS(Cart)= 0.00000998 RMS(Int)= 0.00431188 Iteration 9 RMS(Cart)= 0.00000424 RMS(Int)= 0.00431449 Iteration 10 RMS(Cart)= 0.00000180 RMS(Int)= 0.00431561 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00431608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022019 -0.056449 0.010106 2 6 0 -0.001092 -0.030619 1.523130 3 6 0 1.187220 -0.038080 2.287197 4 6 0 1.127325 0.025005 3.686966 5 6 0 -0.098225 0.047596 4.346761 6 6 0 -1.276273 0.011692 3.600033 7 6 0 -1.221957 -0.030624 2.205775 8 1 0 -2.146358 -0.055533 1.633560 9 1 0 -2.240884 0.025521 4.100579 10 1 0 -0.135134 0.096381 5.431344 11 1 0 2.060060 0.046208 4.243142 12 6 0 2.524588 0.058104 1.642894 13 8 0 3.496271 -0.585215 1.991585 14 1 0 2.567252 0.672212 0.717391 15 1 0 0.502387 0.837415 -0.407852 16 1 0 0.568104 -0.924718 -0.376543 17 1 0 -0.995173 -0.098896 -0.390285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513421 0.000000 3 C 2.557962 1.412776 0.000000 4 C 3.840265 2.441025 1.402470 0.000000 5 C 4.339569 2.826383 2.429303 1.392053 0.000000 6 C 3.818086 2.437499 2.791919 2.405206 1.395237 7 C 2.523708 1.398755 2.410564 2.777795 2.419238 8 H 2.708774 2.148251 3.397099 3.865225 3.401021 9 H 4.675405 3.415122 3.878697 3.393509 2.156868 10 H 5.425668 3.912574 3.413556 2.154473 1.086307 11 H 4.699227 3.413607 2.143519 1.086175 2.160772 12 C 2.990313 2.530074 1.487593 2.476221 3.766982 13 O 4.034387 3.571914 2.391330 2.976338 4.343697 14 H 2.740330 2.782010 2.207554 3.363130 4.546124 15 H 1.097468 2.176159 2.915266 4.221148 4.857045 16 H 1.096174 2.175352 2.874881 4.210321 4.868161 17 H 1.093981 2.157317 3.454771 4.598296 4.823441 6 7 8 9 10 6 C 0.000000 7 C 1.395957 0.000000 8 H 2.151415 1.087459 0.000000 9 H 1.086836 2.152126 2.470160 0.000000 10 H 2.159414 3.406114 4.300147 2.492015 0.000000 11 H 3.397926 3.863729 4.951184 4.303356 2.496642 12 C 4.275405 3.789631 4.672337 5.361996 4.629033 13 O 5.071545 4.755535 5.678732 6.142947 5.048130 14 H 4.849598 4.131267 4.856654 5.914587 5.464049 15 H 4.461904 3.249292 3.461295 5.339537 5.920454 16 H 4.482382 3.266816 3.487736 5.370101 5.938749 17 H 4.001736 2.606841 2.328746 4.662096 5.888053 11 12 13 14 15 11 H 0.000000 12 C 2.641442 0.000000 13 O 2.744249 1.216393 0.000000 14 H 3.616634 1.111533 2.016872 0.000000 15 H 4.968309 2.983653 4.092006 2.357357 0.000000 16 H 4.950769 2.978573 3.781197 2.782709 1.763637 17 H 5.551950 4.067823 5.107139 3.809517 1.766259 16 17 16 H 0.000000 17 H 1.768051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5331264 1.5251329 0.9711429 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7594776259 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.011873 0.001449 -0.002880 Rot= 0.999997 -0.000481 -0.001276 0.002012 Ang= -0.28 deg. 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) = -384.881997738 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025476 -0.000088246 0.000019736 2 6 0.000397516 -0.000409031 -0.000492203 3 6 -0.000589862 0.014408905 0.004095519 4 6 0.000748516 -0.006004341 -0.000123035 5 6 -0.000028392 -0.000117911 0.000252412 6 6 -0.000108205 0.000154097 0.000184407 7 6 0.000173831 -0.000230454 -0.000062355 8 1 0.000045231 -0.000030250 -0.000052297 9 1 0.000012851 -0.000012258 0.000009282 10 1 0.000019666 -0.000008428 0.000006417 11 1 -0.000004307 -0.000041464 0.000236513 12 6 -0.004484839 -0.018429250 -0.011965086 13 8 0.002772359 0.007842898 0.006103191 14 1 0.001007875 0.002903701 0.001831050 15 1 0.000017620 0.000037564 -0.000035900 16 1 0.000042444 0.000003882 0.000013579 17 1 0.000003171 0.000020585 -0.000021228 ------------------------------------------------------------------- Cartesian Forces: Max 0.018429250 RMS 0.004164291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082090 RMS 0.001754210 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.01431 0.01835 0.02031 0.02099 Eigenvalues --- 0.02136 0.02145 0.02156 0.02203 0.02317 Eigenvalues --- 0.04586 0.06977 0.07079 0.14896 0.15987 Eigenvalues --- 0.16000 0.16025 0.16077 0.16115 0.16170 Eigenvalues --- 0.17232 0.22038 0.22844 0.23341 0.23704 Eigenvalues --- 0.26063 0.28127 0.31743 0.32468 0.33869 Eigenvalues --- 0.34100 0.34193 0.34662 0.35162 0.35190 Eigenvalues --- 0.35263 0.35699 0.41919 0.43332 0.44734 Eigenvalues --- 0.46073 0.47245 0.48854 0.911901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.32809032D-04 EMin= 1.44940319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01896973 RMS(Int)= 0.00085243 Iteration 2 RMS(Cart)= 0.00081348 RMS(Int)= 0.00020982 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00020981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020981 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 0.00002 0.00000 0.00016 0.00016 2.86011 R2 2.07391 0.00005 0.00000 0.00009 0.00009 2.07401 R3 2.07147 0.00001 0.00000 0.00021 0.00021 2.07168 R4 2.06732 0.00000 0.00000 -0.00002 -0.00002 2.06731 R5 2.66976 -0.00039 0.00000 -0.00144 -0.00143 2.66833 R6 2.64326 -0.00004 0.00000 0.00004 0.00004 2.64331 R7 2.65028 -0.00011 0.00000 -0.00095 -0.00094 2.64934 R8 2.81114 0.00062 0.00000 0.00348 0.00348 2.81462 R9 2.63060 0.00011 0.00000 0.00085 0.00085 2.63145 R10 2.05257 0.00012 0.00000 0.00002 0.00002 2.05260 R11 2.63662 0.00015 0.00000 -0.00004 -0.00005 2.63657 R12 2.05282 0.00001 0.00000 0.00007 0.00007 2.05289 R13 2.63798 0.00037 0.00000 0.00078 0.00078 2.63876 R14 2.05382 -0.00001 0.00000 -0.00008 -0.00008 2.05374 R15 2.05500 -0.00001 0.00000 0.00003 0.00003 2.05504 R16 2.29865 -0.00018 0.00000 -0.00149 -0.00149 2.29716 R17 2.10049 0.00012 0.00000 0.00167 0.00167 2.10216 A1 1.95360 0.00002 0.00000 -0.00147 -0.00147 1.95213 A2 1.95386 -0.00004 0.00000 0.00029 0.00029 1.95415 A3 1.93089 0.00004 0.00000 0.00211 0.00211 1.93300 A4 1.86790 -0.00001 0.00000 -0.00134 -0.00134 1.86656 A5 1.87465 -0.00003 0.00000 0.00056 0.00056 1.87521 A6 1.87903 0.00002 0.00000 -0.00020 -0.00021 1.87882 A7 2.12675 0.00010 0.00000 -0.00218 -0.00218 2.12456 A8 2.09582 0.00026 0.00000 0.00366 0.00365 2.09948 A9 2.06032 -0.00037 0.00000 -0.00145 -0.00144 2.05887 A10 2.09859 0.00065 0.00000 0.00347 0.00342 2.10201 A11 2.11952 -0.00079 0.00000 -0.00385 -0.00392 2.11559 A12 2.05756 0.00042 0.00000 0.00276 0.00269 2.06025 A13 2.10760 -0.00022 0.00000 -0.00207 -0.00207 2.10552 A14 2.06606 0.00032 0.00000 0.00350 0.00350 2.06956 A15 2.10948 -0.00010 0.00000 -0.00139 -0.00140 2.10808 A16 2.08203 -0.00015 0.00000 0.00022 0.00022 2.08225 A17 2.09886 0.00005 0.00000 -0.00004 -0.00004 2.09882 A18 2.10228 0.00010 0.00000 -0.00017 -0.00017 2.10211 A19 2.09725 0.00003 0.00000 0.00034 0.00033 2.09759 A20 2.09736 -0.00003 0.00000 -0.00111 -0.00111 2.09625 A21 2.08853 -0.00000 0.00000 0.00079 0.00079 2.08932 A22 2.11929 0.00009 0.00000 -0.00003 -0.00004 2.11926 A23 2.07733 -0.00012 0.00000 -0.00072 -0.00072 2.07661 A24 2.08653 0.00003 0.00000 0.00077 0.00077 2.08730 A25 2.16494 0.00115 0.00000 0.00413 0.00307 2.16801 A26 2.01624 0.00046 0.00000 0.00262 0.00155 2.01779 A27 2.09465 -0.00012 0.00000 0.00295 0.00188 2.09653 D1 -1.10338 0.00001 0.00000 0.00998 0.00998 -1.09340 D2 2.06492 -0.00000 0.00000 0.00871 0.00871 2.07364 D3 0.99392 -0.00002 0.00000 0.00743 0.00743 1.00135 D4 -2.12096 -0.00003 0.00000 0.00616 0.00616 -2.11479 D5 3.08972 0.00001 0.00000 0.00881 0.00881 3.09853 D6 -0.02515 -0.00000 0.00000 0.00754 0.00754 -0.01761 D7 3.10980 0.00104 0.00000 0.00998 0.00999 3.11979 D8 0.10247 -0.00153 0.00000 -0.01136 -0.01133 0.09114 D9 -0.05799 0.00106 0.00000 0.01130 0.01131 -0.04668 D10 -3.06532 -0.00151 0.00000 -0.01004 -0.01001 -3.07533 D11 -3.12579 -0.00038 0.00000 -0.00318 -0.00316 -3.12895 D12 0.00647 -0.00023 0.00000 -0.00144 -0.00143 0.00504 D13 0.04152 -0.00039 0.00000 -0.00438 -0.00437 0.03715 D14 -3.10941 -0.00024 0.00000 -0.00264 -0.00264 -3.11205 D15 0.04026 -0.00110 0.00000 -0.01311 -0.01312 0.02714 D16 -3.11133 -0.00099 0.00000 -0.00846 -0.00848 -3.11981 D17 3.05227 0.00129 0.00000 0.00698 0.00703 3.05930 D18 -0.09932 0.00140 0.00000 0.01162 0.01167 -0.08766 D19 -2.43506 -0.00855 0.00000 0.02092 0.02089 -2.41417 D20 0.57607 0.00465 0.00000 0.10669 0.10669 0.68276 D21 0.83775 -0.01108 0.00000 0.00000 -0.00000 0.83775 D22 -2.43430 0.00212 0.00000 0.08576 0.08580 -2.34850 D23 -0.00408 0.00043 0.00000 0.00756 0.00755 0.00347 D24 3.14143 0.00029 0.00000 0.00469 0.00468 -3.13707 D25 -3.13542 0.00032 0.00000 0.00277 0.00278 -3.13264 D26 0.01009 0.00017 0.00000 -0.00010 -0.00009 0.01000 D27 -0.01295 0.00027 0.00000 -0.00040 -0.00041 -0.01336 D28 3.13822 -0.00009 0.00000 -0.00231 -0.00231 3.13591 D29 3.12472 0.00042 0.00000 0.00247 0.00246 3.12718 D30 -0.00730 0.00006 0.00000 0.00056 0.00056 -0.00673 D31 -0.00638 -0.00029 0.00000 -0.00112 -0.00112 -0.00751 D32 -3.13859 -0.00044 0.00000 -0.00286 -0.00285 -3.14144 D33 3.12568 0.00007 0.00000 0.00077 0.00076 3.12644 D34 -0.00653 -0.00008 0.00000 -0.00098 -0.00097 -0.00750 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.115690 0.001800 NO RMS Displacement 0.018948 0.001200 NO Predicted change in Energy=-3.231939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021153 -0.065047 0.008632 2 6 0 -0.004828 -0.032186 1.521556 3 6 0 1.183107 -0.033516 2.284843 4 6 0 1.127985 0.023716 3.684559 5 6 0 -0.097111 0.050241 4.346002 6 6 0 -1.276278 0.015027 3.601056 7 6 0 -1.224499 -0.030044 2.206374 8 1 0 -2.149515 -0.057096 1.635216 9 1 0 -2.239533 0.029785 4.104084 10 1 0 -0.132550 0.098843 5.430680 11 1 0 2.060667 0.041760 4.240960 12 6 0 2.519688 0.048538 1.632742 13 8 0 3.486356 -0.606680 1.970290 14 1 0 2.587076 0.733433 0.758758 15 1 0 0.509577 0.823762 -0.410895 16 1 0 0.563463 -0.937901 -0.373297 17 1 0 -0.994629 -0.102634 -0.395779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513504 0.000000 3 C 2.555831 1.412019 0.000000 4 C 3.839974 2.442330 1.401970 0.000000 5 C 4.340514 2.827156 2.427829 1.392505 0.000000 6 C 3.820373 2.437855 2.789865 2.405728 1.395213 7 C 2.526449 1.398778 2.408887 2.778867 2.419806 8 H 2.712496 2.147841 3.395430 3.866309 3.401801 9 H 4.678933 3.415728 3.876610 3.393554 2.156134 10 H 5.426702 3.913405 3.412443 2.154885 1.086344 11 H 4.699322 3.415684 2.145267 1.086187 2.160349 12 C 2.982166 2.528252 1.489435 2.479397 3.769538 13 O 4.018595 3.566479 2.394246 2.982957 4.349344 14 H 2.790022 2.808202 2.210944 3.345588 4.532100 15 H 1.097517 2.175230 2.907846 4.218441 4.857414 16 H 1.096286 2.175716 2.875340 4.208276 4.866680 17 H 1.093971 2.158898 3.454424 4.601153 4.828395 6 7 8 9 10 6 C 0.000000 7 C 1.396370 0.000000 8 H 2.152271 1.087478 0.000000 9 H 1.086791 2.152945 2.472036 0.000000 10 H 2.159320 3.406628 4.300932 2.490784 0.000000 11 H 3.397851 3.864843 4.952303 4.302394 2.495775 12 C 4.276066 3.788689 4.670398 5.362654 4.632627 13 O 5.072337 4.751884 5.672509 6.143612 5.056535 14 H 4.849770 4.148083 4.881435 5.914598 5.442970 15 H 4.465319 3.253629 3.468897 5.345375 5.921303 16 H 4.481986 3.267372 3.488580 5.370302 5.936786 17 H 4.008473 2.613295 2.336830 4.670769 5.893335 11 12 13 14 15 11 H 0.000000 12 C 2.648310 0.000000 13 O 2.758443 1.215606 0.000000 14 H 3.589045 1.112416 2.018023 0.000000 15 H 4.965597 2.969507 4.071538 2.385844 0.000000 16 H 4.949012 2.970533 3.761039 2.858307 1.762888 17 H 5.554730 4.060563 5.092305 3.854941 1.766656 16 17 16 H 0.000000 17 H 1.768001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5366012 1.5233245 0.9718931 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7250008203 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.012840 -0.005376 -0.004436 Rot= 0.999998 0.000385 -0.001045 0.001559 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.882315610 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060714 0.000066691 0.000112879 2 6 -0.000024876 0.000038193 0.000068371 3 6 0.000101811 0.010260992 0.001734461 4 6 0.000540021 -0.005217420 -0.000111170 5 6 -0.000033143 -0.000203609 -0.000016292 6 6 -0.000037875 0.000188144 0.000002409 7 6 -0.000007246 -0.000160441 -0.000130485 8 1 -0.000043036 -0.000027502 0.000050659 9 1 -0.000063996 0.000005418 -0.000092781 10 1 0.000050438 -0.000042720 -0.000023730 11 1 0.000063360 -0.000070197 0.000034537 12 6 -0.002240347 -0.009899427 -0.006423112 13 8 0.001832981 0.005033119 0.004421668 14 1 -0.000154903 -0.000023968 0.000190953 15 1 -0.000027949 0.000067849 -0.000052065 16 1 0.000016736 -0.000057853 0.000150750 17 1 -0.000032690 0.000042729 0.000082947 ------------------------------------------------------------------- Cartesian Forces: Max 0.010260992 RMS 0.002538480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007584419 RMS 0.001135055 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-04 DEPred=-3.23D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 6.7485D-01 4.3204D-01 Trust test= 9.84D-01 RLast= 1.44D-01 DXMaxT set to 4.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.01458 0.01828 0.02043 0.02097 Eigenvalues --- 0.02137 0.02147 0.02155 0.02205 0.02319 Eigenvalues --- 0.04461 0.06983 0.07062 0.14897 0.15983 Eigenvalues --- 0.16001 0.16025 0.16077 0.16112 0.16171 Eigenvalues --- 0.17296 0.22039 0.22852 0.23376 0.23720 Eigenvalues --- 0.26105 0.28164 0.31779 0.32475 0.33852 Eigenvalues --- 0.34100 0.34186 0.34642 0.35162 0.35189 Eigenvalues --- 0.35264 0.35695 0.41924 0.43324 0.44741 Eigenvalues --- 0.46102 0.47252 0.48869 0.911901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16390535D-06 EMin= 1.45047417D-03 Quartic linear search produced a step of 0.00884. Iteration 1 RMS(Cart)= 0.00103183 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86011 -0.00030 0.00000 -0.00081 -0.00081 2.85930 R2 2.07401 0.00006 0.00000 0.00018 0.00018 2.07419 R3 2.07168 0.00000 0.00000 0.00001 0.00001 2.07169 R4 2.06731 -0.00000 -0.00000 -0.00002 -0.00003 2.06728 R5 2.66833 -0.00011 -0.00001 -0.00017 -0.00018 2.66815 R6 2.64331 -0.00008 0.00000 -0.00021 -0.00021 2.64310 R7 2.64934 -0.00037 -0.00001 -0.00070 -0.00070 2.64864 R8 2.81462 0.00002 0.00003 0.00007 0.00010 2.81472 R9 2.63145 0.00009 0.00001 0.00017 0.00017 2.63163 R10 2.05260 0.00007 0.00000 0.00021 0.00021 2.05281 R11 2.63657 0.00014 -0.00000 0.00013 0.00013 2.63670 R12 2.05289 -0.00003 0.00000 -0.00006 -0.00006 2.05283 R13 2.63876 -0.00008 0.00001 -0.00015 -0.00015 2.63861 R14 2.05374 0.00001 -0.00000 0.00001 0.00001 2.05375 R15 2.05504 0.00001 0.00000 0.00000 0.00000 2.05504 R16 2.29716 -0.00003 -0.00001 -0.00006 -0.00007 2.29709 R17 2.10216 -0.00017 0.00001 -0.00050 -0.00048 2.10168 A1 1.95213 0.00011 -0.00001 0.00088 0.00087 1.95300 A2 1.95415 -0.00021 0.00000 -0.00127 -0.00127 1.95287 A3 1.93300 -0.00011 0.00002 -0.00075 -0.00073 1.93227 A4 1.86656 0.00009 -0.00001 0.00076 0.00075 1.86731 A5 1.87521 -0.00000 0.00000 -0.00008 -0.00007 1.87514 A6 1.87882 0.00014 -0.00000 0.00054 0.00053 1.87936 A7 2.12456 -0.00002 -0.00002 -0.00028 -0.00030 2.12426 A8 2.09948 -0.00006 0.00003 -0.00030 -0.00026 2.09922 A9 2.05887 0.00009 -0.00001 0.00054 0.00053 2.05940 A10 2.10201 0.00015 0.00003 -0.00023 -0.00020 2.10181 A11 2.11559 0.00010 -0.00003 0.00045 0.00041 2.11600 A12 2.06025 -0.00005 0.00002 -0.00027 -0.00025 2.06001 A13 2.10552 -0.00012 -0.00002 -0.00010 -0.00012 2.10540 A14 2.06956 0.00006 0.00003 0.00012 0.00014 2.06971 A15 2.10808 0.00007 -0.00001 -0.00003 -0.00005 2.10804 A16 2.08225 0.00005 0.00000 0.00026 0.00026 2.08251 A17 2.09882 -0.00007 -0.00000 -0.00044 -0.00044 2.09838 A18 2.10211 0.00003 -0.00000 0.00018 0.00018 2.10229 A19 2.09759 -0.00004 0.00000 -0.00020 -0.00020 2.09738 A20 2.09625 0.00013 -0.00001 0.00075 0.00074 2.09699 A21 2.08932 -0.00010 0.00001 -0.00053 -0.00052 2.08880 A22 2.11926 -0.00009 -0.00000 -0.00033 -0.00033 2.11893 A23 2.07661 0.00011 -0.00001 0.00053 0.00052 2.07713 A24 2.08730 -0.00002 0.00001 -0.00021 -0.00020 2.08710 A25 2.16801 0.00020 0.00003 0.00038 0.00040 2.16841 A26 2.01779 -0.00015 0.00001 -0.00112 -0.00112 2.01667 A27 2.09653 0.00020 0.00002 0.00077 0.00077 2.09730 D1 -1.09340 0.00001 0.00009 0.00028 0.00037 -1.09304 D2 2.07364 -0.00004 0.00008 0.00183 0.00191 2.07554 D3 1.00135 0.00006 0.00007 0.00099 0.00106 1.00241 D4 -2.11479 0.00001 0.00005 0.00254 0.00260 -2.11220 D5 3.09853 0.00001 0.00008 0.00030 0.00038 3.09891 D6 -0.01761 -0.00004 0.00007 0.00185 0.00192 -0.01570 D7 3.11979 0.00082 0.00009 -0.00075 -0.00066 3.11913 D8 0.09114 -0.00120 -0.00010 -0.00018 -0.00028 0.09087 D9 -0.04668 0.00087 0.00010 -0.00228 -0.00218 -0.04886 D10 -3.07533 -0.00115 -0.00009 -0.00171 -0.00179 -3.07712 D11 -3.12895 -0.00028 -0.00003 0.00037 0.00034 -3.12861 D12 0.00504 -0.00016 -0.00001 -0.00045 -0.00047 0.00457 D13 0.03715 -0.00032 -0.00004 0.00188 0.00184 0.03899 D14 -3.11205 -0.00021 -0.00002 0.00105 0.00103 -3.11102 D15 0.02714 -0.00087 -0.00012 0.00308 0.00297 0.03011 D16 -3.11981 -0.00083 -0.00007 -0.00134 -0.00141 -3.12122 D17 3.05930 0.00109 0.00006 0.00258 0.00264 3.06194 D18 -0.08766 0.00113 0.00010 -0.00184 -0.00174 -0.08940 D19 -2.41417 -0.00560 0.00018 -0.00056 -0.00037 -2.41454 D20 0.68276 0.00104 0.00094 0.00012 0.00106 0.68382 D21 0.83775 -0.00758 -0.00000 0.00000 0.00000 0.83776 D22 -2.34850 -0.00094 0.00076 0.00068 0.00143 -2.34707 D23 0.00347 0.00029 0.00007 -0.00340 -0.00333 0.00014 D24 -3.13707 0.00019 0.00004 -0.00258 -0.00254 -3.13961 D25 -3.13264 0.00026 0.00002 0.00112 0.00114 -3.13149 D26 0.01000 0.00016 -0.00000 0.00194 0.00194 0.01194 D27 -0.01336 0.00026 -0.00000 0.00297 0.00296 -0.01040 D28 3.13591 -0.00004 -0.00002 0.00101 0.00099 3.13690 D29 3.12718 0.00036 0.00002 0.00214 0.00217 3.12935 D30 -0.00673 0.00006 0.00000 0.00019 0.00020 -0.00654 D31 -0.00751 -0.00024 -0.00001 -0.00225 -0.00226 -0.00977 D32 -3.14144 -0.00036 -0.00003 -0.00143 -0.00145 3.14029 D33 3.12644 0.00006 0.00001 -0.00030 -0.00030 3.12614 D34 -0.00750 -0.00006 -0.00001 0.00052 0.00051 -0.00698 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.004024 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-2.071538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021192 -0.064613 0.009174 2 6 0 -0.004855 -0.031308 1.521657 3 6 0 1.183182 -0.032911 2.284604 4 6 0 1.128181 0.025535 3.683902 5 6 0 -0.097023 0.049998 4.345416 6 6 0 -1.276408 0.015527 3.600648 7 6 0 -1.224628 -0.030338 2.206070 8 1 0 -2.149754 -0.058171 1.635125 9 1 0 -2.239932 0.029612 4.103195 10 1 0 -0.132035 0.097189 5.430136 11 1 0 2.060911 0.042002 4.240493 12 6 0 2.519966 0.048031 1.632661 13 8 0 3.486529 -0.607082 1.970579 14 1 0 2.586950 0.733380 0.759327 15 1 0 0.510223 0.823442 -0.411495 16 1 0 0.562509 -0.938784 -0.371167 17 1 0 -0.994877 -0.101508 -0.394542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513074 0.000000 3 C 2.555153 1.411922 0.000000 4 C 3.838903 2.441783 1.401598 0.000000 5 C 4.339367 2.826432 2.427498 1.392596 0.000000 6 C 3.819539 2.437467 2.789965 2.406051 1.395284 7 C 2.525785 1.398666 2.409092 2.778996 2.419659 8 H 2.712335 2.148065 3.395721 3.866439 3.401629 9 H 4.677881 3.415204 3.876712 3.394114 2.156651 10 H 5.425541 3.912658 3.411905 2.154673 1.086311 11 H 4.698498 3.415381 2.145116 1.086301 2.160498 12 C 2.981991 2.528505 1.489487 2.478943 3.769306 13 O 4.018700 3.566905 2.394513 2.982865 4.348959 14 H 2.789738 2.807731 2.210030 3.343977 4.531087 15 H 1.097613 2.175542 2.907776 4.217914 4.857485 16 H 1.096293 2.174442 2.873841 4.206362 4.864034 17 H 1.093957 2.157983 3.453472 4.599698 4.826624 6 7 8 9 10 6 C 0.000000 7 C 1.396293 0.000000 8 H 2.152079 1.087479 0.000000 9 H 1.086798 2.152562 2.471277 0.000000 10 H 2.159464 3.406556 4.300864 2.491700 0.000000 11 H 3.398206 3.865084 4.952542 4.303052 2.495458 12 C 4.276270 3.789053 4.670928 5.362882 4.632099 13 O 5.072508 4.752167 5.672875 6.143760 5.055546 14 H 4.849119 4.147826 4.881592 5.914012 5.441882 15 H 4.465655 3.254273 3.470068 5.345647 5.921536 16 H 4.479693 3.265162 3.486697 5.367624 5.933865 17 H 4.006807 2.611711 2.335630 4.668726 5.891592 11 12 13 14 15 11 H 0.000000 12 C 2.647934 0.000000 13 O 2.757935 1.215568 0.000000 14 H 3.587929 1.112161 2.018220 0.000000 15 H 4.965508 2.969664 4.071741 2.385736 0.000000 16 H 4.947177 2.969978 3.760810 2.858761 1.763462 17 H 5.553556 4.060300 5.092387 3.854600 1.766676 16 17 16 H 0.000000 17 H 1.768340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5374919 1.5232627 0.9720274 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7522487959 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000240 0.000199 -0.000229 Rot= 1.000000 0.000031 0.000016 0.000031 Ang= 0.01 deg. 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) = -384.882317516 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014710 -0.000001206 -0.000032756 2 6 -0.000003247 -0.000035714 0.000030124 3 6 0.000182122 0.010337003 0.001671956 4 6 0.000481423 -0.005632072 0.000219818 5 6 -0.000057942 0.000039572 0.000016001 6 6 0.000021134 -0.000041534 0.000064564 7 6 0.000011964 0.000053431 -0.000052521 8 1 -0.000010101 0.000001464 0.000009614 9 1 -0.000016349 -0.000003676 -0.000016259 10 1 0.000012418 0.000013228 0.000000575 11 1 -0.000005876 0.000004293 0.000002047 12 6 -0.002384155 -0.009728943 -0.006305073 13 8 0.001797614 0.004998151 0.004381160 14 1 -0.000023915 -0.000001160 0.000007888 15 1 -0.000015852 -0.000009960 0.000004709 16 1 0.000004336 -0.000002907 0.000004203 17 1 -0.000008283 0.000010031 -0.000006052 ------------------------------------------------------------------- Cartesian Forces: Max 0.010337003 RMS 0.002540664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007529648 RMS 0.001123312 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 9 out of 61 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 DE= -1.91D-06 DEPred=-2.07D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 7.2659D-01 3.1067D-02 Trust test= 9.20D-01 RLast= 1.04D-02 DXMaxT set to 4.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00145 0.01457 0.01844 0.02049 0.02123 Eigenvalues --- 0.02135 0.02155 0.02163 0.02283 0.02518 Eigenvalues --- 0.04438 0.06955 0.07088 0.14872 0.15375 Eigenvalues --- 0.15998 0.16032 0.16051 0.16094 0.16233 Eigenvalues --- 0.16844 0.22032 0.22907 0.23361 0.23725 Eigenvalues --- 0.25982 0.28191 0.32064 0.32514 0.33547 Eigenvalues --- 0.34090 0.34169 0.34563 0.35161 0.35175 Eigenvalues --- 0.35258 0.35659 0.41925 0.43395 0.44533 Eigenvalues --- 0.46392 0.47110 0.48982 0.912161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.43921173D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81811 0.18189 Iteration 1 RMS(Cart)= 0.00032328 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85930 0.00003 0.00015 -0.00009 0.00006 2.85935 R2 2.07419 -0.00002 -0.00003 -0.00000 -0.00004 2.07415 R3 2.07169 0.00000 -0.00000 0.00000 -0.00000 2.07169 R4 2.06728 0.00001 0.00000 0.00003 0.00003 2.06731 R5 2.66815 -0.00003 0.00003 -0.00000 0.00003 2.66818 R6 2.64310 0.00000 0.00004 -0.00006 -0.00002 2.64307 R7 2.64864 -0.00004 0.00013 -0.00017 -0.00004 2.64859 R8 2.81472 0.00003 -0.00002 0.00014 0.00012 2.81484 R9 2.63163 0.00005 -0.00003 0.00014 0.00010 2.63173 R10 2.05281 -0.00000 -0.00004 0.00004 -0.00000 2.05281 R11 2.63670 0.00003 -0.00002 -0.00001 -0.00004 2.63667 R12 2.05283 0.00000 0.00001 -0.00001 0.00000 2.05283 R13 2.63861 0.00008 0.00003 0.00005 0.00008 2.63869 R14 2.05375 0.00001 -0.00000 0.00002 0.00002 2.05377 R15 2.05504 0.00000 -0.00000 0.00001 0.00001 2.05505 R16 2.29709 -0.00005 0.00001 -0.00007 -0.00006 2.29703 R17 2.10168 -0.00001 0.00009 -0.00012 -0.00003 2.10165 A1 1.95300 0.00000 -0.00016 0.00014 -0.00002 1.95299 A2 1.95287 -0.00001 0.00023 -0.00025 -0.00002 1.95286 A3 1.93227 0.00000 0.00013 -0.00014 -0.00001 1.93226 A4 1.86731 0.00000 -0.00014 0.00021 0.00007 1.86738 A5 1.87514 -0.00001 0.00001 -0.00011 -0.00010 1.87504 A6 1.87936 0.00001 -0.00010 0.00017 0.00007 1.87943 A7 2.12426 0.00006 0.00005 -0.00006 -0.00000 2.12426 A8 2.09922 0.00003 0.00005 -0.00008 -0.00003 2.09919 A9 2.05940 -0.00009 -0.00010 0.00014 0.00004 2.05944 A10 2.10181 0.00018 0.00004 -0.00009 -0.00005 2.10176 A11 2.11600 -0.00001 -0.00007 0.00008 0.00001 2.11601 A12 2.06001 0.00002 0.00004 -0.00003 0.00002 2.06002 A13 2.10540 -0.00008 0.00002 0.00003 0.00006 2.10546 A14 2.06971 0.00005 -0.00003 0.00004 0.00002 2.06973 A15 2.10804 0.00003 0.00001 -0.00008 -0.00007 2.10797 A16 2.08251 -0.00002 -0.00005 0.00003 -0.00002 2.08249 A17 2.09838 -0.00000 0.00008 -0.00016 -0.00008 2.09830 A18 2.10229 0.00002 -0.00003 0.00013 0.00009 2.10239 A19 2.09738 0.00003 0.00004 -0.00007 -0.00003 2.09735 A20 2.09699 0.00001 -0.00013 0.00030 0.00016 2.09715 A21 2.08880 -0.00004 0.00010 -0.00023 -0.00013 2.08867 A22 2.11893 0.00000 0.00006 -0.00004 0.00002 2.11895 A23 2.07713 0.00001 -0.00010 0.00018 0.00008 2.07721 A24 2.08710 -0.00001 0.00004 -0.00014 -0.00010 2.08699 A25 2.16841 0.00009 -0.00007 0.00010 0.00003 2.16843 A26 2.01667 0.00005 0.00020 -0.00040 -0.00020 2.01647 A27 2.09730 0.00010 -0.00014 0.00031 0.00017 2.09747 D1 -1.09304 0.00003 -0.00007 -0.00040 -0.00047 -1.09350 D2 2.07554 -0.00004 -0.00035 -0.00042 -0.00076 2.07478 D3 1.00241 0.00004 -0.00019 -0.00021 -0.00040 1.00201 D4 -2.11220 -0.00004 -0.00047 -0.00022 -0.00070 -2.11289 D5 3.09891 0.00004 -0.00007 -0.00026 -0.00033 3.09858 D6 -0.01570 -0.00003 -0.00035 -0.00028 -0.00063 -0.01632 D7 3.11913 0.00085 0.00012 0.00007 0.00019 3.11931 D8 0.09087 -0.00118 0.00005 0.00042 0.00047 0.09134 D9 -0.04886 0.00092 0.00040 0.00008 0.00047 -0.04839 D10 -3.07712 -0.00110 0.00033 0.00043 0.00076 -3.07636 D11 -3.12861 -0.00030 -0.00006 -0.00010 -0.00016 -3.12877 D12 0.00457 -0.00016 0.00008 0.00008 0.00017 0.00474 D13 0.03899 -0.00037 -0.00033 -0.00011 -0.00045 0.03854 D14 -3.11102 -0.00023 -0.00019 0.00007 -0.00012 -3.11114 D15 0.03011 -0.00095 -0.00054 -0.00001 -0.00055 0.02956 D16 -3.12122 -0.00080 0.00026 -0.00018 0.00007 -3.12115 D17 3.06194 0.00101 -0.00048 -0.00035 -0.00083 3.06111 D18 -0.08940 0.00116 0.00032 -0.00052 -0.00020 -0.08960 D19 -2.41454 -0.00554 0.00007 -0.00036 -0.00028 -2.41482 D20 0.68382 0.00099 -0.00019 0.00000 -0.00019 0.68363 D21 0.83776 -0.00753 -0.00000 0.00000 -0.00000 0.83776 D22 -2.34707 -0.00100 -0.00026 0.00035 0.00009 -2.34698 D23 0.00014 0.00039 0.00061 -0.00002 0.00058 0.00072 D24 -3.13961 0.00027 0.00046 0.00003 0.00049 -3.13912 D25 -3.13149 0.00024 -0.00021 0.00015 -0.00006 -3.13155 D26 0.01194 0.00011 -0.00035 0.00020 -0.00015 0.01179 D27 -0.01040 0.00017 -0.00054 -0.00001 -0.00055 -0.01095 D28 3.13690 -0.00007 -0.00018 -0.00001 -0.00019 3.13671 D29 3.12935 0.00030 -0.00039 -0.00006 -0.00046 3.12889 D30 -0.00654 0.00005 -0.00004 -0.00006 -0.00010 -0.00664 D31 -0.00977 -0.00018 0.00041 0.00008 0.00049 -0.00928 D32 3.14029 -0.00032 0.00026 -0.00011 0.00016 3.14045 D33 3.12614 0.00006 0.00005 0.00008 0.00014 3.12628 D34 -0.00698 -0.00007 -0.00009 -0.00010 -0.00020 -0.00718 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-7.837429D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4119 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4016 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4895 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3926 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2156 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1122 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8989 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8915 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7108 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9891 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4376 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7113 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.2762 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9951 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4248 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.238 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.0298 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6305 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.5856 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.7815 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3192 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2283 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4524 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1712 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1486 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6794 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4057 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0108 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5818 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2407 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.5467 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1664 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -62.6264 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.92 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 57.4337 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.0199 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 177.5544 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.8993 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7128 -DE/DX = 0.0008 ! ! D8 D(1,2,3,12) 5.2063 -DE/DX = -0.0012 ! ! D9 D(7,2,3,4) -2.7996 -DE/DX = 0.0009 ! ! D10 D(7,2,3,12) -176.306 -DE/DX = -0.0011 ! ! D11 D(1,2,7,6) -179.2559 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.2619 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.2339 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.2484 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.7252 -DE/DX = -0.0009 ! ! D16 D(2,3,4,11) -178.833 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 175.4361 -DE/DX = 0.001 ! ! D18 D(12,3,4,11) -5.1221 -DE/DX = 0.0012 ! ! D19 D(2,3,12,13) -138.3429 -DE/DX = -0.0055 ! ! D20 D(2,3,12,14) 39.18 -DE/DX = 0.001 ! ! D21 D(4,3,12,13) 47.9999 -DE/DX = -0.0075 ! ! D22 D(4,3,12,14) -134.4772 -DE/DX = -0.001 ! ! D23 D(3,4,5,6) 0.0081 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.8863 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -179.4214 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.6842 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.5957 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.7313 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.2985 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.3745 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.5597 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.9253 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.1149 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.4001 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00949043 RMS(Int)= 0.00772348 Iteration 2 RMS(Cart)= 0.00020568 RMS(Int)= 0.00772076 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772076 Iteration 1 RMS(Cart)= 0.00405965 RMS(Int)= 0.00327538 Iteration 2 RMS(Cart)= 0.00172975 RMS(Int)= 0.00365353 Iteration 3 RMS(Cart)= 0.00073550 RMS(Int)= 0.00400565 Iteration 4 RMS(Cart)= 0.00031248 RMS(Int)= 0.00418040 Iteration 5 RMS(Cart)= 0.00013271 RMS(Int)= 0.00425848 Iteration 6 RMS(Cart)= 0.00005636 RMS(Int)= 0.00429228 Iteration 7 RMS(Cart)= 0.00002393 RMS(Int)= 0.00430675 Iteration 8 RMS(Cart)= 0.00001016 RMS(Int)= 0.00431291 Iteration 9 RMS(Cart)= 0.00000431 RMS(Int)= 0.00431553 Iteration 10 RMS(Cart)= 0.00000183 RMS(Int)= 0.00431664 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00431712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027233 -0.065394 0.012652 2 6 0 -0.001357 -0.035121 1.525184 3 6 0 1.186344 -0.039743 2.289356 4 6 0 1.126169 0.029985 3.688259 5 6 0 -0.100437 0.053761 4.347294 6 6 0 -1.278035 0.012853 3.600745 7 6 0 -1.222754 -0.034872 2.206675 8 1 0 -2.146541 -0.063364 1.633589 9 1 0 -2.242751 0.026988 4.101019 10 1 0 -0.137562 0.106912 5.431670 11 1 0 2.057296 0.054597 4.247229 12 6 0 2.523136 0.062414 1.640246 13 8 0 3.471962 -0.644837 1.918692 14 1 0 2.579502 0.752509 0.769920 15 1 0 0.517205 0.823363 -0.405383 16 1 0 0.568904 -0.938988 -0.368512 17 1 0 -0.988185 -0.101063 -0.392851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513105 0.000000 3 C 2.554913 1.412309 0.000000 4 C 3.837557 2.440174 1.401931 0.000000 5 C 4.338159 2.825247 2.428921 1.392643 0.000000 6 C 3.818935 2.437244 2.792073 2.405857 1.394900 7 C 2.525299 1.398656 2.410521 2.777901 2.418616 8 H 2.711593 2.148107 3.396868 3.865360 3.400655 9 H 4.677191 3.415060 3.878823 3.394113 2.156590 10 H 5.424261 3.911440 3.412971 2.154627 1.086312 11 H 4.697574 3.414035 2.144930 1.086302 2.160052 12 C 2.982436 2.528995 1.489561 2.479300 3.769790 13 O 3.979308 3.548316 2.393236 3.014879 4.375863 14 H 2.785049 2.802074 2.208447 3.339300 4.524150 15 H 1.097595 2.175544 2.907631 4.214047 4.854040 16 H 1.096293 2.174456 2.873002 4.207950 4.865429 17 H 1.093974 2.158016 3.453487 4.598165 4.825043 6 7 8 9 10 6 C 0.000000 7 C 1.395982 0.000000 8 H 2.151700 1.087484 0.000000 9 H 1.086808 2.152385 2.470958 0.000000 10 H 2.159124 3.405634 4.300048 2.491755 0.000000 11 H 3.397664 3.864013 4.951492 4.302621 2.494602 12 C 4.277255 3.789722 4.671375 5.363799 4.632083 13 O 5.081764 4.742926 5.655702 6.154010 5.092622 14 H 4.841617 4.140216 4.873095 5.905653 5.434257 15 H 4.464177 3.253747 3.469760 5.344084 5.917196 16 H 4.480199 3.264820 3.485508 5.367981 5.935918 17 H 4.005720 2.610926 2.334452 4.667462 5.889980 11 12 13 14 15 11 H 0.000000 12 C 2.648288 0.000000 13 O 2.812929 1.215733 0.000000 14 H 3.584893 1.112149 2.017111 0.000000 15 H 4.960814 2.964354 4.035780 2.374748 0.000000 16 H 4.950514 2.976061 3.707502 2.863511 1.763495 17 H 5.552434 4.060736 5.052903 3.848248 1.766612 16 17 16 H 0.000000 17 H 1.768399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5516224 1.5164045 0.9733425 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7437800525 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.013173 0.002115 -0.003206 Rot= 0.999997 -0.000555 -0.001415 0.001839 Ang= -0.27 deg. 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) = -384.880596522 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032562 -0.000094859 -0.000004543 2 6 0.000458137 -0.000505209 -0.000543748 3 6 -0.000522459 0.014625298 0.004658572 4 6 0.000756944 -0.006262577 -0.000082869 5 6 -0.000038291 -0.000128708 0.000264111 6 6 -0.000112240 0.000162289 0.000216132 7 6 0.000190824 -0.000207014 -0.000072829 8 1 0.000048014 -0.000021959 -0.000052741 9 1 0.000007727 -0.000015932 0.000001532 10 1 0.000026900 -0.000014018 0.000009212 11 1 -0.000011472 -0.000026396 0.000240770 12 6 -0.005223992 -0.017699145 -0.013525178 13 8 0.003243325 0.007396477 0.006852763 14 1 0.001138885 0.002720045 0.002078880 15 1 0.000015781 0.000034076 -0.000041001 16 1 0.000051659 0.000011287 0.000021792 17 1 0.000002820 0.000026345 -0.000020856 ------------------------------------------------------------------- Cartesian Forces: Max 0.017699145 RMS 0.004259848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011383443 RMS 0.001802254 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00146 0.01462 0.01845 0.02049 0.02123 Eigenvalues --- 0.02135 0.02155 0.02163 0.02283 0.02519 Eigenvalues --- 0.04476 0.06955 0.07088 0.14870 0.15375 Eigenvalues --- 0.15998 0.16032 0.16051 0.16094 0.16233 Eigenvalues --- 0.16842 0.22032 0.22901 0.23349 0.23705 Eigenvalues --- 0.25973 0.28152 0.32063 0.32511 0.33544 Eigenvalues --- 0.34090 0.34169 0.34561 0.35160 0.35175 Eigenvalues --- 0.35258 0.35658 0.41919 0.43392 0.44531 Eigenvalues --- 0.46392 0.47109 0.48981 0.912151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53001067D-04 EMin= 1.45513209D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01903575 RMS(Int)= 0.00087055 Iteration 2 RMS(Cart)= 0.00082404 RMS(Int)= 0.00021552 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00021552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021552 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85935 0.00005 0.00000 -0.00050 -0.00050 2.85885 R2 2.07415 0.00005 0.00000 0.00022 0.00022 2.07437 R3 2.07169 0.00001 0.00000 0.00017 0.00017 2.07186 R4 2.06731 0.00000 0.00000 0.00005 0.00005 2.06736 R5 2.66888 -0.00042 0.00000 -0.00158 -0.00157 2.66730 R6 2.64308 -0.00005 0.00000 -0.00028 -0.00028 2.64280 R7 2.64927 -0.00010 0.00000 -0.00186 -0.00186 2.64741 R8 2.81486 0.00073 0.00000 0.00427 0.00427 2.81913 R9 2.63171 0.00011 0.00000 0.00140 0.00140 2.63311 R10 2.05281 0.00011 0.00000 0.00026 0.00026 2.05308 R11 2.63598 0.00016 0.00000 0.00000 -0.00000 2.63598 R12 2.05283 0.00001 0.00000 0.00000 0.00000 2.05284 R13 2.63802 0.00041 0.00000 0.00092 0.00092 2.63894 R14 2.05377 -0.00001 0.00000 -0.00001 -0.00001 2.05376 R15 2.05505 -0.00001 0.00000 0.00007 0.00007 2.05511 R16 2.29740 -0.00020 0.00000 -0.00177 -0.00177 2.29564 R17 2.10166 0.00012 0.00000 0.00100 0.00100 2.10266 A1 1.95299 0.00002 0.00000 -0.00061 -0.00061 1.95238 A2 1.95286 -0.00005 0.00000 -0.00118 -0.00118 1.95167 A3 1.93226 0.00004 0.00000 0.00126 0.00126 1.93352 A4 1.86738 -0.00001 0.00000 -0.00028 -0.00028 1.86710 A5 1.87504 -0.00003 0.00000 0.00012 0.00012 1.87516 A6 1.87943 0.00003 0.00000 0.00074 0.00074 1.88017 A7 2.12342 0.00012 0.00000 -0.00248 -0.00248 2.12094 A8 2.09852 0.00028 0.00000 0.00323 0.00323 2.10174 A9 2.06093 -0.00039 0.00000 -0.00073 -0.00072 2.06021 A10 2.09862 0.00069 0.00000 0.00307 0.00302 2.10164 A11 2.11613 -0.00098 0.00000 -0.00398 -0.00405 2.11208 A12 2.06002 0.00060 0.00000 0.00333 0.00327 2.06329 A13 2.10698 -0.00022 0.00000 -0.00196 -0.00196 2.10502 A14 2.06893 0.00033 0.00000 0.00375 0.00374 2.07267 A15 2.10722 -0.00011 0.00000 -0.00177 -0.00177 2.10546 A16 2.08265 -0.00016 0.00000 0.00043 0.00043 2.08308 A17 2.09823 0.00005 0.00000 -0.00085 -0.00084 2.09739 A18 2.10230 0.00011 0.00000 0.00042 0.00042 2.10272 A19 2.09675 0.00003 0.00000 -0.00004 -0.00005 2.09670 A20 2.09744 -0.00002 0.00000 0.00037 0.00037 2.09781 A21 2.08895 -0.00001 0.00000 -0.00031 -0.00030 2.08865 A22 2.11901 0.00011 0.00000 -0.00026 -0.00026 2.11875 A23 2.07720 -0.00013 0.00000 0.00010 0.00011 2.07731 A24 2.08693 0.00002 0.00000 0.00017 0.00017 2.08710 A25 2.16604 0.00134 0.00000 0.00520 0.00411 2.17014 A26 2.01425 0.00041 0.00000 0.00063 -0.00047 2.01378 A27 2.09515 -0.00018 0.00000 0.00426 0.00316 2.09832 D1 -1.09398 0.00001 0.00000 0.00580 0.00580 -1.08818 D2 2.07526 -0.00001 0.00000 0.00477 0.00477 2.08003 D3 1.00153 -0.00002 0.00000 0.00419 0.00419 1.00573 D4 -2.11242 -0.00004 0.00000 0.00317 0.00317 -2.10925 D5 3.09810 0.00001 0.00000 0.00520 0.00520 3.10330 D6 -0.01584 -0.00001 0.00000 0.00417 0.00417 -0.01167 D7 3.10760 0.00109 0.00000 0.01010 0.01011 3.11771 D8 0.10782 -0.00160 0.00000 -0.01040 -0.01037 0.09745 D9 -0.06106 0.00112 0.00000 0.01117 0.01118 -0.04988 D10 -3.06084 -0.00157 0.00000 -0.00934 -0.00931 -3.07015 D11 -3.12469 -0.00040 0.00000 -0.00357 -0.00355 -3.12824 D12 0.00701 -0.00024 0.00000 -0.00138 -0.00137 0.00564 D13 0.04357 -0.00043 0.00000 -0.00453 -0.00451 0.03906 D14 -3.10792 -0.00026 0.00000 -0.00234 -0.00233 -3.11025 D15 0.04254 -0.00114 0.00000 -0.01173 -0.01174 0.03080 D16 -3.11002 -0.00102 0.00000 -0.00997 -0.00999 -3.12001 D17 3.04681 0.00133 0.00000 0.00755 0.00760 3.05440 D18 -0.10576 0.00145 0.00000 0.00931 0.00935 -0.09641 D19 -2.33789 -0.00874 0.00000 0.02007 0.02004 -2.31785 D20 0.66984 0.00474 0.00000 0.10706 0.10707 0.77691 D21 0.94247 -0.01138 0.00000 0.00000 0.00000 0.94248 D22 -2.33298 0.00210 0.00000 0.08700 0.08703 -2.24595 D23 -0.00449 0.00044 0.00000 0.00520 0.00520 0.00071 D24 3.14056 0.00030 0.00000 0.00322 0.00322 -3.13941 D25 -3.13487 0.00032 0.00000 0.00336 0.00338 -3.13149 D26 0.01018 0.00017 0.00000 0.00139 0.00140 0.01158 D27 -0.01356 0.00029 0.00000 0.00167 0.00166 -0.01190 D28 3.13763 -0.00009 0.00000 -0.00155 -0.00155 3.13608 D29 3.12457 0.00043 0.00000 0.00365 0.00365 3.12821 D30 -0.00743 0.00006 0.00000 0.00043 0.00043 -0.00700 D31 -0.00661 -0.00029 0.00000 -0.00195 -0.00195 -0.00856 D32 -3.13825 -0.00046 0.00000 -0.00415 -0.00414 3.14079 D33 3.12543 0.00008 0.00000 0.00126 0.00125 3.12668 D34 -0.00621 -0.00008 0.00000 -0.00095 -0.00094 -0.00715 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.107985 0.001800 NO RMS Displacement 0.019011 0.001200 NO Predicted change in Energy=-3.332899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026211 -0.073981 0.011648 2 6 0 -0.005121 -0.036179 1.523690 3 6 0 1.182420 -0.034942 2.286585 4 6 0 1.126996 0.029268 3.684963 5 6 0 -0.099363 0.055935 4.345908 6 6 0 -1.278319 0.017177 3.601392 7 6 0 -1.225419 -0.033331 2.206842 8 1 0 -2.150110 -0.064035 1.635266 9 1 0 -2.242322 0.032113 4.103008 10 1 0 -0.134061 0.107811 5.430428 11 1 0 2.058017 0.049098 4.244570 12 6 0 2.518476 0.053465 1.628810 13 8 0 3.462150 -0.663718 1.895009 14 1 0 2.601197 0.809652 0.816781 15 1 0 0.520695 0.811072 -0.409225 16 1 0 0.566754 -0.951196 -0.362999 17 1 0 -0.988069 -0.108207 -0.396894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512839 0.000000 3 C 2.552192 1.411475 0.000000 4 C 3.836096 2.440712 1.400948 0.000000 5 C 4.338025 2.825294 2.427352 1.393382 0.000000 6 C 3.820520 2.437360 2.790460 2.406797 1.394900 7 C 2.527272 1.398510 2.409159 2.778959 2.419003 8 H 2.715255 2.148070 3.395706 3.866444 3.401108 9 H 4.679394 3.415057 3.877208 3.395154 2.156812 10 H 5.424197 3.911516 3.411341 2.154781 1.086314 11 H 4.696916 3.415699 2.146494 1.086441 2.159770 12 C 2.973692 2.527375 1.491821 2.482855 3.773024 13 O 3.962388 3.543113 2.397053 3.022766 4.382828 14 H 2.838944 2.829849 2.210564 3.317942 4.507311 15 H 1.097710 2.174965 2.901898 4.212029 4.854482 16 H 1.096382 2.173452 2.870342 4.202521 4.861259 17 H 1.094002 2.158707 3.452166 4.599343 4.828138 6 7 8 9 10 6 C 0.000000 7 C 1.396466 0.000000 8 H 2.152269 1.087518 0.000000 9 H 1.086804 2.152631 2.471335 0.000000 10 H 2.159378 3.406243 4.300842 2.492496 0.000000 11 H 3.397917 3.865240 4.952737 4.302702 2.492973 12 C 4.278790 3.789248 4.670069 5.365380 4.635860 13 O 5.084034 4.740034 5.650181 6.156333 5.101684 14 H 4.840736 4.157629 4.899813 5.904535 5.409247 15 H 4.466740 3.256644 3.475479 5.348016 5.918177 16 H 4.478665 3.264727 3.487330 5.366845 5.930973 17 H 4.010767 2.615603 2.341359 4.673538 5.893528 11 12 13 14 15 11 H 0.000000 12 C 2.655982 0.000000 13 O 2.828450 1.214798 0.000000 14 H 3.552917 1.112678 2.018572 0.000000 15 H 4.960017 2.952742 4.017045 2.414867 0.000000 16 H 4.945113 2.964096 3.683009 2.937929 1.763476 17 H 5.553969 4.052835 5.036453 3.898500 1.766804 16 17 16 H 0.000000 17 H 1.768970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5571773 1.5138381 0.9740375 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7203862357 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.013608 -0.004435 -0.005222 Rot= 0.999998 0.000361 -0.001140 0.001437 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.880930424 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031090 0.000009991 -0.000010706 2 6 0.000015822 -0.000025907 -0.000050681 3 6 0.000148027 0.010559692 0.001928885 4 6 0.000479336 -0.005647439 0.000361758 5 6 0.000057924 -0.000062500 -0.000044205 6 6 -0.000002432 0.000068391 -0.000059508 7 6 -0.000008898 -0.000102437 0.000070742 8 1 0.000019206 0.000007824 -0.000014554 9 1 0.000034806 0.000009262 0.000028465 10 1 -0.000009679 -0.000034438 0.000003284 11 1 -0.000003608 0.000012870 -0.000004905 12 6 -0.002995529 -0.009506351 -0.007092224 13 8 0.002183793 0.004646768 0.004899946 14 1 0.000073896 0.000067600 0.000015161 15 1 0.000032277 0.000007184 -0.000003255 16 1 -0.000020604 0.000007266 -0.000022607 17 1 0.000026752 -0.000017775 -0.000005594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010559692 RMS 0.002610588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007772830 RMS 0.001159908 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-04 DEPred=-3.33D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 7.2659D-01 4.3104D-01 Trust test= 1.00D+00 RLast= 1.44D-01 DXMaxT set to 4.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.01442 0.01843 0.02054 0.02122 Eigenvalues --- 0.02135 0.02155 0.02163 0.02284 0.02526 Eigenvalues --- 0.04460 0.06965 0.07083 0.14869 0.15375 Eigenvalues --- 0.15999 0.16031 0.16051 0.16094 0.16233 Eigenvalues --- 0.16833 0.22032 0.22908 0.23344 0.23717 Eigenvalues --- 0.25977 0.28174 0.32064 0.32506 0.33549 Eigenvalues --- 0.34092 0.34169 0.34559 0.35160 0.35175 Eigenvalues --- 0.35258 0.35659 0.41924 0.43396 0.44528 Eigenvalues --- 0.46393 0.47110 0.48985 0.912171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34515790D-06 EMin= 1.45409759D-03 Quartic linear search produced a step of 0.02751. Iteration 1 RMS(Cart)= 0.00230853 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85885 0.00004 -0.00001 0.00019 0.00018 2.85903 R2 2.07437 0.00002 0.00001 -0.00004 -0.00003 2.07434 R3 2.07186 -0.00001 0.00000 0.00006 0.00007 2.07193 R4 2.06736 -0.00002 0.00000 -0.00007 -0.00006 2.06730 R5 2.66730 -0.00005 -0.00004 0.00001 -0.00003 2.66727 R6 2.64280 0.00000 -0.00001 0.00005 0.00004 2.64284 R7 2.64741 -0.00003 -0.00005 0.00010 0.00005 2.64746 R8 2.81913 0.00002 0.00012 -0.00002 0.00009 2.81923 R9 2.63311 -0.00009 0.00004 -0.00022 -0.00018 2.63293 R10 2.05308 -0.00001 0.00001 -0.00005 -0.00004 2.05303 R11 2.63598 0.00003 -0.00000 -0.00005 -0.00005 2.63593 R12 2.05284 0.00000 0.00000 0.00001 0.00001 2.05285 R13 2.63894 0.00003 0.00003 -0.00005 -0.00002 2.63892 R14 2.05376 -0.00002 -0.00000 -0.00005 -0.00005 2.05371 R15 2.05511 -0.00001 0.00000 -0.00003 -0.00002 2.05509 R16 2.29564 0.00003 -0.00005 0.00003 -0.00002 2.29562 R17 2.10266 0.00004 0.00003 0.00015 0.00018 2.10284 A1 1.95238 -0.00001 -0.00002 0.00011 0.00009 1.95247 A2 1.95167 0.00003 -0.00003 0.00001 -0.00002 1.95166 A3 1.93352 0.00002 0.00003 0.00020 0.00023 1.93375 A4 1.86710 -0.00002 -0.00001 -0.00021 -0.00022 1.86689 A5 1.87516 0.00001 0.00000 0.00020 0.00020 1.87536 A6 1.88017 -0.00003 0.00002 -0.00033 -0.00031 1.87986 A7 2.12094 0.00007 -0.00007 0.00005 -0.00002 2.12092 A8 2.10174 0.00009 0.00009 0.00018 0.00027 2.10201 A9 2.06021 -0.00016 -0.00002 -0.00024 -0.00026 2.05995 A10 2.10164 0.00027 0.00008 0.00025 0.00033 2.10197 A11 2.11208 -0.00006 -0.00011 -0.00006 -0.00017 2.11191 A12 2.06329 0.00001 0.00009 0.00011 0.00020 2.06349 A13 2.10502 -0.00013 -0.00005 -0.00014 -0.00019 2.10483 A14 2.07267 0.00007 0.00010 0.00000 0.00010 2.07278 A15 2.10546 0.00007 -0.00005 0.00013 0.00008 2.10554 A16 2.08308 -0.00001 0.00001 0.00000 0.00002 2.08309 A17 2.09739 0.00001 -0.00002 0.00010 0.00007 2.09746 A18 2.10272 -0.00001 0.00001 -0.00010 -0.00009 2.10263 A19 2.09670 0.00007 -0.00000 0.00012 0.00012 2.09682 A20 2.09781 -0.00008 0.00001 -0.00039 -0.00038 2.09743 A21 2.08865 0.00001 -0.00001 0.00027 0.00027 2.08892 A22 2.11875 -0.00001 -0.00001 0.00001 0.00000 2.11875 A23 2.07731 -0.00002 0.00000 -0.00017 -0.00017 2.07714 A24 2.08710 0.00003 0.00000 0.00016 0.00016 2.08726 A25 2.17014 0.00016 0.00011 0.00018 0.00026 2.17040 A26 2.01378 0.00011 -0.00001 0.00023 0.00019 2.01397 A27 2.09832 0.00000 0.00009 -0.00044 -0.00038 2.09793 D1 -1.08818 0.00005 0.00016 0.00633 0.00649 -1.08169 D2 2.08003 -0.00002 0.00013 0.00651 0.00665 2.08667 D3 1.00573 0.00004 0.00012 0.00615 0.00626 1.01199 D4 -2.10925 -0.00003 0.00009 0.00633 0.00642 -2.10283 D5 3.10330 0.00003 0.00014 0.00588 0.00602 3.10932 D6 -0.01167 -0.00004 0.00011 0.00606 0.00617 -0.00550 D7 3.11771 0.00086 0.00028 0.00015 0.00043 3.11814 D8 0.09745 -0.00126 -0.00029 -0.00284 -0.00313 0.09433 D9 -0.04988 0.00093 0.00031 -0.00002 0.00029 -0.04960 D10 -3.07015 -0.00119 -0.00026 -0.00302 -0.00327 -3.07342 D11 -3.12824 -0.00029 -0.00010 -0.00002 -0.00012 -3.12835 D12 0.00564 -0.00017 -0.00004 -0.00068 -0.00071 0.00492 D13 0.03906 -0.00036 -0.00012 0.00015 0.00003 0.03909 D14 -3.11025 -0.00024 -0.00006 -0.00050 -0.00057 -3.11082 D15 0.03080 -0.00094 -0.00032 0.00039 0.00007 0.03087 D16 -3.12001 -0.00083 -0.00027 -0.00040 -0.00067 -3.12068 D17 3.05440 0.00111 0.00021 0.00329 0.00350 3.05790 D18 -0.09641 0.00123 0.00026 0.00250 0.00276 -0.09365 D19 -2.31785 -0.00568 0.00055 0.00294 0.00349 -2.31436 D20 0.77691 0.00112 0.00295 0.00218 0.00513 0.78204 D21 0.94248 -0.00777 0.00000 0.00000 0.00000 0.94248 D22 -2.24595 -0.00097 0.00239 -0.00075 0.00164 -2.24431 D23 0.00071 0.00036 0.00014 -0.00088 -0.00073 -0.00002 D24 -3.13941 0.00023 0.00009 -0.00091 -0.00082 -3.14023 D25 -3.13149 0.00024 0.00009 -0.00007 0.00002 -3.13147 D26 0.01158 0.00012 0.00004 -0.00010 -0.00007 0.01151 D27 -0.01190 0.00022 0.00005 0.00101 0.00105 -0.01085 D28 3.13608 -0.00006 -0.00004 0.00050 0.00046 3.13653 D29 3.12821 0.00035 0.00010 0.00104 0.00114 3.12935 D30 -0.00700 0.00007 0.00001 0.00053 0.00054 -0.00645 D31 -0.00856 -0.00022 -0.00005 -0.00066 -0.00071 -0.00927 D32 3.14079 -0.00034 -0.00011 0.00000 -0.00011 3.14068 D33 3.12668 0.00006 0.00003 -0.00016 -0.00012 3.12656 D34 -0.00715 -0.00006 -0.00003 0.00051 0.00048 -0.00667 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.009240 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-8.822630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026227 -0.073813 0.011510 2 6 0 -0.005323 -0.035644 1.523632 3 6 0 1.182128 -0.032659 2.286630 4 6 0 1.126932 0.031326 3.685056 5 6 0 -0.099354 0.055971 4.346011 6 6 0 -1.278276 0.016300 3.601532 7 6 0 -1.225531 -0.034374 2.206995 8 1 0 -2.150176 -0.065898 1.635412 9 1 0 -2.242060 0.030107 4.103543 10 1 0 -0.134164 0.106914 5.430577 11 1 0 2.057973 0.051875 4.244562 12 6 0 2.518214 0.053331 1.628484 13 8 0 3.460750 -0.665568 1.894048 14 1 0 2.602842 0.810677 0.817603 15 1 0 0.525386 0.808557 -0.409432 16 1 0 0.562533 -0.953785 -0.362866 17 1 0 -0.987971 -0.103317 -0.397514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512933 0.000000 3 C 2.552249 1.411458 0.000000 4 C 3.836345 2.440950 1.400976 0.000000 5 C 4.338262 2.825431 2.427159 1.393287 0.000000 6 C 3.820747 2.437371 2.790152 2.406705 1.394876 7 C 2.527569 1.398533 2.408976 2.779040 2.419055 8 H 2.715484 2.147978 3.395503 3.866514 3.401187 9 H 4.679814 3.415151 3.876877 3.394885 2.156537 10 H 5.424452 3.911668 3.411232 2.154744 1.086320 11 H 4.697076 3.415890 2.146566 1.086419 2.159715 12 C 2.973344 2.527281 1.491871 2.483070 3.773145 13 O 3.961070 3.542270 2.397252 3.023256 4.382589 14 H 2.840961 2.831477 2.210811 3.317828 4.507894 15 H 1.097692 2.175100 2.899604 4.210792 4.854989 16 H 1.096418 2.173549 2.872664 4.204124 4.861196 17 H 1.093968 2.158930 3.452383 4.599817 4.828669 6 7 8 9 10 6 C 0.000000 7 C 1.396454 0.000000 8 H 2.152347 1.087506 0.000000 9 H 1.086778 2.152762 2.471706 0.000000 10 H 2.159308 3.406249 4.300866 2.492017 0.000000 11 H 3.397839 3.865297 4.952783 4.302400 2.493016 12 C 4.278741 3.789195 4.669918 5.365321 4.636150 13 O 5.083189 4.738943 5.648805 6.155313 5.101684 14 H 4.841939 4.159443 4.901875 5.905910 5.409807 15 H 4.468635 3.259130 3.479180 5.350858 5.918869 16 H 4.477286 3.262924 3.484286 5.364941 5.930805 17 H 4.011354 2.616229 2.341989 4.674405 5.894051 11 12 13 14 15 11 H 0.000000 12 C 2.656254 0.000000 13 O 2.829739 1.214790 0.000000 14 H 3.552000 1.112773 2.018425 0.000000 15 H 4.957927 2.948700 4.011911 2.412767 0.000000 16 H 4.947331 2.967229 3.684616 2.944435 1.763348 17 H 5.554343 4.052473 5.035722 3.899466 1.766891 16 17 16 H 0.000000 17 H 1.768772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5569150 1.5139527 0.9741986 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7205822001 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000842 -0.000026 -0.000079 Rot= 1.000000 0.000023 -0.000051 0.000043 Ang= 0.01 deg. 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) = -384.880931346 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005698 -0.000019654 0.000022370 2 6 0.000037597 0.000004370 -0.000030551 3 6 0.000228062 0.010296795 0.001879573 4 6 0.000505583 -0.005694640 0.000267014 5 6 0.000030434 0.000010864 -0.000006730 6 6 -0.000023727 -0.000008984 -0.000048837 7 6 -0.000018065 0.000005090 0.000035011 8 1 -0.000000424 0.000000444 -0.000001973 9 1 -0.000000224 -0.000001713 0.000001655 10 1 -0.000005166 -0.000001079 -0.000000981 11 1 0.000007541 0.000005002 -0.000000127 12 6 -0.002884525 -0.009164022 -0.007032880 13 8 0.002110808 0.004563223 0.004898101 14 1 0.000018384 -0.000005956 -0.000000236 15 1 0.000009439 0.000009516 0.000007422 16 1 -0.000006452 0.000003367 0.000000343 17 1 -0.000003567 -0.000002622 0.000010826 ------------------------------------------------------------------- Cartesian Forces: Max 0.010296795 RMS 0.002556827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007665414 RMS 0.001143562 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 10 out of 61 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 DE= -9.22D-07 DEPred=-8.82D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.82D-02 DXMaxT set to 4.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00136 0.01389 0.01836 0.02053 0.02124 Eigenvalues --- 0.02133 0.02155 0.02163 0.02282 0.02614 Eigenvalues --- 0.04488 0.06968 0.07082 0.14724 0.15282 Eigenvalues --- 0.16000 0.16037 0.16052 0.16173 0.16233 Eigenvalues --- 0.16749 0.22050 0.22881 0.23450 0.24233 Eigenvalues --- 0.25955 0.28347 0.32239 0.32566 0.33551 Eigenvalues --- 0.34073 0.34166 0.34560 0.35161 0.35180 Eigenvalues --- 0.35259 0.35667 0.41901 0.43458 0.44485 Eigenvalues --- 0.46488 0.47313 0.48992 0.912071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60571957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17417 -0.17417 Iteration 1 RMS(Cart)= 0.00049290 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85903 -0.00004 0.00003 -0.00016 -0.00013 2.85890 R2 2.07434 0.00001 -0.00001 0.00002 0.00001 2.07435 R3 2.07193 -0.00001 0.00001 -0.00001 -0.00000 2.07193 R4 2.06730 -0.00000 -0.00001 0.00001 -0.00001 2.06729 R5 2.66727 -0.00006 -0.00001 -0.00003 -0.00004 2.66723 R6 2.64284 0.00001 0.00001 0.00003 0.00004 2.64288 R7 2.64746 -0.00007 0.00001 -0.00006 -0.00005 2.64741 R8 2.81923 0.00000 0.00002 -0.00002 -0.00001 2.81922 R9 2.63293 -0.00000 -0.00003 0.00001 -0.00003 2.63290 R10 2.05303 0.00001 -0.00001 0.00002 0.00001 2.05305 R11 2.63593 0.00007 -0.00001 0.00007 0.00006 2.63600 R12 2.05285 -0.00000 0.00000 -0.00000 -0.00000 2.05284 R13 2.63892 0.00000 -0.00000 -0.00010 -0.00010 2.63881 R14 2.05371 0.00000 -0.00001 0.00001 0.00000 2.05371 R15 2.05509 0.00000 -0.00000 0.00001 0.00000 2.05509 R16 2.29562 0.00001 -0.00000 0.00002 0.00002 2.29564 R17 2.10284 -0.00000 0.00003 -0.00003 -0.00000 2.10283 A1 1.95247 -0.00001 0.00002 -0.00006 -0.00004 1.95243 A2 1.95166 0.00001 -0.00000 0.00002 0.00002 1.95167 A3 1.93375 -0.00001 0.00004 -0.00014 -0.00010 1.93365 A4 1.86689 0.00001 -0.00004 0.00007 0.00003 1.86692 A5 1.87536 0.00001 0.00003 0.00007 0.00010 1.87546 A6 1.87986 0.00000 -0.00005 0.00005 -0.00000 1.87986 A7 2.12092 0.00007 -0.00000 0.00006 0.00006 2.12098 A8 2.10201 0.00002 0.00005 -0.00013 -0.00008 2.10193 A9 2.05995 -0.00009 -0.00005 0.00007 0.00002 2.05997 A10 2.10197 0.00022 0.00006 -0.00002 0.00003 2.10200 A11 2.11191 -0.00001 -0.00003 0.00001 -0.00002 2.11189 A12 2.06349 -0.00000 0.00003 -0.00001 0.00002 2.06351 A13 2.10483 -0.00011 -0.00003 -0.00003 -0.00006 2.10477 A14 2.07278 0.00006 0.00002 -0.00003 -0.00001 2.07277 A15 2.10554 0.00006 0.00001 0.00006 0.00007 2.10561 A16 2.08309 -0.00000 0.00000 0.00005 0.00005 2.08314 A17 2.09746 0.00001 0.00001 0.00000 0.00002 2.09748 A18 2.10263 -0.00000 -0.00002 -0.00005 -0.00006 2.10257 A19 2.09682 0.00003 0.00002 -0.00003 -0.00001 2.09681 A20 2.09743 -0.00002 -0.00007 0.00005 -0.00002 2.09741 A21 2.08892 -0.00001 0.00005 -0.00001 0.00003 2.08895 A22 2.11875 -0.00001 0.00000 -0.00003 -0.00003 2.11873 A23 2.07714 0.00000 -0.00003 0.00003 -0.00000 2.07714 A24 2.08726 0.00001 0.00003 0.00000 0.00003 2.08729 A25 2.17040 0.00005 0.00005 -0.00019 -0.00015 2.17025 A26 2.01397 0.00012 0.00003 0.00020 0.00023 2.01420 A27 2.09793 0.00008 -0.00007 -0.00001 -0.00008 2.09785 D1 -1.08169 0.00003 0.00113 0.00017 0.00130 -1.08039 D2 2.08667 -0.00003 0.00116 0.00024 0.00140 2.08807 D3 1.01199 0.00004 0.00109 0.00023 0.00132 1.01331 D4 -2.10283 -0.00003 0.00112 0.00030 0.00142 -2.10141 D5 3.10932 0.00004 0.00105 0.00021 0.00126 3.11058 D6 -0.00550 -0.00003 0.00108 0.00029 0.00136 -0.00414 D7 3.11814 0.00086 0.00007 0.00014 0.00022 3.11836 D8 0.09433 -0.00120 -0.00054 0.00040 -0.00014 0.09419 D9 -0.04960 0.00093 0.00005 0.00007 0.00012 -0.04948 D10 -3.07342 -0.00113 -0.00057 0.00033 -0.00024 -3.07365 D11 -3.12835 -0.00030 -0.00002 -0.00018 -0.00020 -3.12856 D12 0.00492 -0.00017 -0.00012 -0.00002 -0.00015 0.00478 D13 0.03909 -0.00037 0.00001 -0.00011 -0.00011 0.03899 D14 -3.11082 -0.00024 -0.00010 0.00005 -0.00005 -3.11087 D15 0.03087 -0.00095 0.00001 -0.00016 -0.00014 0.03073 D16 -3.12068 -0.00082 -0.00012 0.00016 0.00004 -3.12064 D17 3.05790 0.00105 0.00061 -0.00041 0.00020 3.05811 D18 -0.09365 0.00119 0.00048 -0.00009 0.00039 -0.09326 D19 -2.31436 -0.00563 0.00061 -0.00026 0.00035 -2.31401 D20 0.78204 0.00102 0.00089 -0.00047 0.00042 0.78246 D21 0.94248 -0.00767 0.00000 0.00000 -0.00000 0.94248 D22 -2.24431 -0.00102 0.00029 -0.00022 0.00007 -2.24424 D23 -0.00002 0.00038 -0.00013 0.00027 0.00014 0.00012 D24 -3.14023 0.00026 -0.00014 0.00017 0.00003 -3.14020 D25 -3.13147 0.00024 0.00000 -0.00005 -0.00005 -3.13151 D26 0.01151 0.00012 -0.00001 -0.00015 -0.00016 0.01135 D27 -0.01085 0.00019 0.00018 -0.00031 -0.00013 -0.01098 D28 3.13653 -0.00007 0.00008 -0.00016 -0.00008 3.13645 D29 3.12935 0.00032 0.00020 -0.00021 -0.00001 3.12934 D30 -0.00645 0.00006 0.00009 -0.00006 0.00003 -0.00642 D31 -0.00927 -0.00019 -0.00012 0.00024 0.00011 -0.00916 D32 3.14068 -0.00033 -0.00002 0.00007 0.00006 3.14074 D33 3.12656 0.00006 -0.00002 0.00009 0.00007 3.12663 D34 -0.00667 -0.00007 0.00008 -0.00007 0.00001 -0.00666 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002112 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.688996D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026187 -0.073857 0.011581 2 6 0 -0.005288 -0.035549 1.523632 3 6 0 1.182139 -0.032362 2.286629 4 6 0 1.126966 0.031484 3.685036 5 6 0 -0.099337 0.055962 4.345938 6 6 0 -1.278289 0.016086 3.601454 7 6 0 -1.225536 -0.034469 2.206967 8 1 0 -2.150160 -0.066102 1.635353 9 1 0 -2.242061 0.029686 4.103497 10 1 0 -0.134212 0.106826 5.430504 11 1 0 2.058029 0.052235 4.244513 12 6 0 2.518213 0.053532 1.628454 13 8 0 3.460580 -0.665597 1.894041 14 1 0 2.603172 0.810929 0.817658 15 1 0 0.526400 0.807910 -0.409392 16 1 0 0.561415 -0.954499 -0.362759 17 1 0 -0.988088 -0.102215 -0.397322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512863 0.000000 3 C 2.552212 1.411438 0.000000 4 C 3.836285 2.440934 1.400951 0.000000 5 C 4.338116 2.825355 2.427084 1.393273 0.000000 6 C 3.820594 2.437323 2.790129 2.406756 1.394910 7 C 2.527465 1.398553 2.408993 2.779083 2.419028 8 H 2.715360 2.147997 3.395514 3.866559 3.401182 9 H 4.679684 3.415130 3.876855 3.394916 2.156556 10 H 5.424307 3.911591 3.411174 2.154740 1.086319 11 H 4.697019 3.415871 2.146543 1.086427 2.159752 12 C 2.973331 2.527248 1.491867 2.483060 3.773101 13 O 3.960917 3.542091 2.397166 3.023134 4.382403 14 H 2.841382 2.831782 2.210962 3.317918 4.508025 15 H 1.097699 2.175016 2.899065 4.210446 4.854908 16 H 1.096417 2.173498 2.873133 4.204362 4.861013 17 H 1.093965 2.158797 3.452297 4.599671 4.828396 6 7 8 9 10 6 C 0.000000 7 C 1.396400 0.000000 8 H 2.152317 1.087508 0.000000 9 H 1.086779 2.152735 2.471711 0.000000 10 H 2.159299 3.406192 4.300828 2.491973 0.000000 11 H 3.397918 3.865347 4.952835 4.302461 2.493086 12 C 4.278734 3.789205 4.669911 5.365316 4.636139 13 O 5.082994 4.738768 5.648603 6.155098 5.101543 14 H 4.842214 4.159793 4.902242 5.906214 5.409934 15 H 4.468867 3.259480 3.479777 5.351277 5.918810 16 H 4.476777 3.262383 3.483438 5.364284 5.930617 17 H 4.011037 2.615968 2.341683 4.674100 5.893756 11 12 13 14 15 11 H 0.000000 12 C 2.656225 0.000000 13 O 2.829691 1.214799 0.000000 14 H 3.551920 1.112771 2.018385 0.000000 15 H 4.957394 2.947749 4.010790 2.412186 0.000000 16 H 4.947759 2.968184 3.685345 2.945996 1.763373 17 H 5.554215 4.052428 5.035711 3.899635 1.766959 16 17 16 H 0.000000 17 H 1.768768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5569777 1.5140137 0.9742511 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7254654384 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000042 0.000019 -0.000022 Rot= 1.000000 -0.000000 -0.000001 -0.000013 Ang= -0.00 deg. 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) = -384.880931386 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002297 -0.000004426 0.000000175 2 6 0.000013957 0.000003950 -0.000001716 3 6 0.000232582 0.010283615 0.001839057 4 6 0.000504231 -0.005671182 0.000278664 5 6 0.000007443 -0.000001568 0.000002266 6 6 -0.000004520 0.000000668 -0.000005315 7 6 -0.000006225 -0.000001023 0.000007315 8 1 0.000001051 -0.000000343 -0.000001663 9 1 0.000000870 0.000000042 0.000001782 10 1 -0.000002030 0.000000167 0.000000579 11 1 -0.000001271 -0.000000261 0.000002333 12 6 -0.002856472 -0.009173271 -0.007012375 13 8 0.002111472 0.004565894 0.004890435 14 1 0.000000306 -0.000005142 0.000002195 15 1 0.000001553 0.000000081 -0.000001280 16 1 -0.000000816 0.000002047 -0.000001027 17 1 0.000000166 0.000000753 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.010283615 RMS 0.002552920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007660280 RMS 0.001142745 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 10 out of 61 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= -4.00D-08 DEPred=-3.69D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.44D-03 DXMaxT set to 4.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00117 0.01478 0.01829 0.02057 0.02122 Eigenvalues --- 0.02132 0.02157 0.02164 0.02284 0.02650 Eigenvalues --- 0.04424 0.06974 0.07085 0.14554 0.15202 Eigenvalues --- 0.15999 0.16031 0.16046 0.16190 0.16483 Eigenvalues --- 0.16628 0.22030 0.22976 0.23432 0.23687 Eigenvalues --- 0.25652 0.27627 0.32384 0.33254 0.33556 Eigenvalues --- 0.34025 0.34235 0.34594 0.35161 0.35187 Eigenvalues --- 0.35265 0.35606 0.41706 0.43342 0.44404 Eigenvalues --- 0.46973 0.47479 0.49397 0.911701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03904004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42123 -0.43365 0.01241 Iteration 1 RMS(Cart)= 0.00019432 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 0.00000 -0.00006 0.00006 0.00000 2.85890 R2 2.07435 0.00000 0.00001 -0.00001 -0.00000 2.07435 R3 2.07193 -0.00000 -0.00000 0.00000 -0.00000 2.07193 R4 2.06729 0.00000 -0.00000 0.00000 0.00000 2.06730 R5 2.66723 -0.00005 -0.00002 0.00000 -0.00001 2.66722 R6 2.64288 0.00001 0.00002 0.00001 0.00002 2.64291 R7 2.64741 -0.00004 -0.00002 0.00003 0.00001 2.64742 R8 2.81922 0.00000 -0.00000 0.00001 0.00001 2.81923 R9 2.63290 -0.00000 -0.00001 -0.00000 -0.00001 2.63289 R10 2.05305 0.00000 0.00001 -0.00001 0.00000 2.05305 R11 2.63600 0.00005 0.00003 -0.00001 0.00001 2.63601 R12 2.05284 0.00000 -0.00000 0.00000 0.00000 2.05285 R13 2.63881 0.00004 -0.00004 0.00003 -0.00001 2.63880 R14 2.05371 -0.00000 0.00000 -0.00000 0.00000 2.05372 R15 2.05509 -0.00000 0.00000 -0.00000 0.00000 2.05509 R16 2.29564 0.00000 0.00001 0.00000 0.00001 2.29565 R17 2.10283 -0.00000 -0.00000 -0.00001 -0.00002 2.10281 A1 1.95243 0.00000 -0.00002 0.00003 0.00002 1.95245 A2 1.95167 0.00000 0.00001 -0.00001 0.00000 1.95167 A3 1.93365 0.00000 -0.00004 0.00005 0.00000 1.93366 A4 1.86692 -0.00000 0.00002 -0.00003 -0.00002 1.86690 A5 1.87546 -0.00000 0.00004 -0.00004 0.00000 1.87546 A6 1.87986 -0.00000 0.00000 -0.00001 -0.00001 1.87985 A7 2.12098 0.00006 0.00002 0.00000 0.00003 2.12101 A8 2.10193 0.00004 -0.00004 0.00002 -0.00002 2.10191 A9 2.05997 -0.00010 0.00001 -0.00003 -0.00001 2.05996 A10 2.10200 0.00021 0.00001 0.00000 0.00001 2.10201 A11 2.11189 -0.00000 -0.00001 0.00002 0.00002 2.11191 A12 2.06351 -0.00001 0.00001 -0.00004 -0.00003 2.06348 A13 2.10477 -0.00010 -0.00002 0.00002 -0.00000 2.10476 A14 2.07277 0.00006 -0.00001 0.00002 0.00001 2.07278 A15 2.10561 0.00005 0.00003 -0.00004 -0.00001 2.10560 A16 2.08314 -0.00001 0.00002 -0.00002 -0.00000 2.08314 A17 2.09748 0.00001 0.00001 0.00001 0.00002 2.09749 A18 2.10257 0.00000 -0.00003 0.00001 -0.00002 2.10255 A19 2.09681 0.00004 -0.00001 0.00001 -0.00000 2.09681 A20 2.09741 -0.00002 -0.00000 -0.00002 -0.00002 2.09739 A21 2.08895 -0.00002 0.00001 0.00001 0.00002 2.08897 A22 2.11873 -0.00000 -0.00001 0.00002 0.00000 2.11873 A23 2.07714 -0.00000 0.00000 -0.00002 -0.00002 2.07713 A24 2.08729 0.00001 0.00001 0.00000 0.00001 2.08730 A25 2.17025 0.00007 -0.00006 0.00000 -0.00006 2.17019 A26 2.01420 0.00009 0.00009 -0.00004 0.00006 2.01426 A27 2.09785 0.00009 -0.00003 0.00003 0.00000 2.09786 D1 -1.08039 0.00004 0.00047 0.00004 0.00050 -1.07989 D2 2.08807 -0.00003 0.00051 0.00006 0.00057 2.08864 D3 1.01331 0.00004 0.00048 0.00001 0.00049 1.01380 D4 -2.10141 -0.00003 0.00052 0.00004 0.00056 -2.10085 D5 3.11058 0.00004 0.00046 0.00003 0.00049 3.11107 D6 -0.00414 -0.00003 0.00050 0.00005 0.00055 -0.00359 D7 3.11836 0.00086 0.00009 -0.00004 0.00004 3.11841 D8 0.09419 -0.00120 -0.00002 0.00006 0.00004 0.09423 D9 -0.04948 0.00093 0.00005 -0.00007 -0.00002 -0.04950 D10 -3.07365 -0.00113 -0.00006 0.00004 -0.00002 -3.07367 D11 -3.12856 -0.00030 -0.00008 0.00003 -0.00005 -3.12861 D12 0.00478 -0.00016 -0.00005 -0.00000 -0.00005 0.00473 D13 0.03899 -0.00037 -0.00005 0.00006 0.00001 0.03900 D14 -3.11087 -0.00023 -0.00001 0.00002 0.00001 -3.11086 D15 0.03073 -0.00095 -0.00006 0.00009 0.00003 0.03076 D16 -3.12064 -0.00082 0.00003 -0.00001 0.00002 -3.12062 D17 3.05811 0.00105 0.00004 -0.00001 0.00003 3.05814 D18 -0.09326 0.00118 0.00013 -0.00011 0.00002 -0.09324 D19 -2.31401 -0.00563 0.00010 -0.00011 0.00000 -2.31401 D20 0.78246 0.00101 0.00011 -0.00016 -0.00005 0.78241 D21 0.94248 -0.00766 -0.00000 0.00000 -0.00000 0.94248 D22 -2.24424 -0.00102 0.00001 -0.00006 -0.00005 -2.24429 D23 0.00012 0.00038 0.00007 -0.00010 -0.00003 0.00010 D24 -3.14020 0.00026 0.00002 -0.00003 -0.00001 -3.14021 D25 -3.13151 0.00024 -0.00002 0.00000 -0.00001 -3.13153 D26 0.01135 0.00012 -0.00007 0.00007 0.00000 0.01135 D27 -0.01098 0.00019 -0.00007 0.00008 0.00002 -0.01096 D28 3.13645 -0.00007 -0.00004 0.00005 0.00001 3.13645 D29 3.12934 0.00032 -0.00002 0.00002 -0.00000 3.12934 D30 -0.00642 0.00006 0.00001 -0.00002 -0.00001 -0.00643 D31 -0.00916 -0.00020 0.00006 -0.00007 -0.00001 -0.00917 D32 3.14074 -0.00033 0.00002 -0.00003 -0.00001 3.14073 D33 3.12663 0.00006 0.00003 -0.00003 0.00000 3.12663 D34 -0.00666 -0.00007 -0.00000 0.00001 0.00000 -0.00666 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-8.695279D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.401 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4919 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2148 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1128 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8661 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8225 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7902 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9665 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.456 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.7078 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5233 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.4317 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0278 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4357 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.0024 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.2305 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5942 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.7608 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.6426 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3553 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1765 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4681 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1383 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1728 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.688 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3941 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0115 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5927 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.3464 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.4052 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1981 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -61.902 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.6377 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.0584 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -120.4019 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 178.2234 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.237 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.669 -DE/DX = 0.0009 ! ! D8 D(1,2,3,12) 5.3965 -DE/DX = -0.0012 ! ! D9 D(7,2,3,4) -2.8349 -DE/DX = 0.0009 ! ! D10 D(7,2,3,12) -176.1074 -DE/DX = -0.0011 ! ! D11 D(1,2,7,6) -179.2531 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.2738 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.2337 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.2394 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.7607 -DE/DX = -0.0009 ! ! D16 D(2,3,4,11) -178.7993 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 175.2166 -DE/DX = 0.0011 ! ! D18 D(12,3,4,11) -5.3434 -DE/DX = 0.0012 ! ! D19 D(2,3,12,13) -132.5829 -DE/DX = -0.0056 ! ! D20 D(2,3,12,14) 44.8315 -DE/DX = 0.001 ! ! D21 D(4,3,12,13) 53.9999 -DE/DX = -0.0077 ! ! D22 D(4,3,12,14) -128.5857 -DE/DX = -0.001 ! ! D23 D(3,4,5,6) 0.007 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.9202 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -179.4224 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.6503 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.629 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.7053 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.298 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.3677 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.5248 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.951 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.1425 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.3817 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00964739 RMS(Int)= 0.00772391 Iteration 2 RMS(Cart)= 0.00020425 RMS(Int)= 0.00772111 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772111 Iteration 1 RMS(Cart)= 0.00412732 RMS(Int)= 0.00327590 Iteration 2 RMS(Cart)= 0.00175876 RMS(Int)= 0.00365412 Iteration 3 RMS(Cart)= 0.00074791 RMS(Int)= 0.00400634 Iteration 4 RMS(Cart)= 0.00031779 RMS(Int)= 0.00418118 Iteration 5 RMS(Cart)= 0.00013498 RMS(Int)= 0.00425930 Iteration 6 RMS(Cart)= 0.00005733 RMS(Int)= 0.00429312 Iteration 7 RMS(Cart)= 0.00002435 RMS(Int)= 0.00430760 Iteration 8 RMS(Cart)= 0.00001034 RMS(Int)= 0.00431377 Iteration 9 RMS(Cart)= 0.00000439 RMS(Int)= 0.00431639 Iteration 10 RMS(Cart)= 0.00000186 RMS(Int)= 0.00431751 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00431798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032737 -0.074821 0.015345 2 6 0 -0.001500 -0.039378 1.527408 3 6 0 1.185463 -0.039577 2.291825 4 6 0 1.124861 0.035855 3.689802 5 6 0 -0.102902 0.059614 4.347983 6 6 0 -1.279955 0.013713 3.601535 7 6 0 -1.223496 -0.038949 2.207642 8 1 0 -2.146629 -0.071083 1.633651 9 1 0 -2.244900 0.027543 4.101313 10 1 0 -0.140184 0.116212 5.432188 11 1 0 2.054222 0.064431 4.251762 12 6 0 2.521598 0.066450 1.636680 13 8 0 3.443569 -0.698881 1.837863 14 1 0 2.595658 0.828296 0.828995 15 1 0 0.535143 0.806946 -0.403006 16 1 0 0.567260 -0.955592 -0.359698 17 1 0 -0.980816 -0.100779 -0.395506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512866 0.000000 3 C 2.551937 1.411813 0.000000 4 C 3.834921 2.439323 1.401322 0.000000 5 C 4.336845 2.824133 2.428479 1.393258 0.000000 6 C 3.819916 2.437062 2.792215 2.406536 1.394541 7 C 2.526969 1.398568 2.410429 2.777980 2.417955 8 H 2.714510 2.147993 3.396620 3.865467 3.400221 9 H 4.679022 3.415013 3.878936 3.394805 2.156393 10 H 5.422968 3.910339 3.412256 2.154694 1.086321 11 H 4.696065 3.414510 2.146372 1.086429 2.159274 12 C 2.973737 2.527679 1.491882 2.483369 3.773488 13 O 3.917244 3.521339 2.395789 3.057110 4.410609 14 H 2.836584 2.825927 2.209463 3.312918 4.500708 15 H 1.097699 2.175029 2.898557 4.206356 4.851547 16 H 1.096417 2.173501 2.872601 4.206226 4.862307 17 H 1.093966 2.158802 3.452283 4.598074 4.826712 6 7 8 9 10 6 C 0.000000 7 C 1.396030 0.000000 8 H 2.151949 1.087508 0.000000 9 H 1.086779 2.152599 2.471587 0.000000 10 H 2.158905 3.405193 4.299975 2.491771 0.000000 11 H 3.397367 3.864266 4.951769 4.301912 2.492289 12 C 4.279630 3.789832 4.670253 5.366138 4.636102 13 O 5.092151 4.727974 5.629045 6.165191 5.140704 14 H 4.834346 4.151953 4.893428 5.897480 5.401970 15 H 4.467679 3.259422 3.480059 5.350234 5.914616 16 H 4.476955 3.261637 3.481522 5.364273 5.932553 17 H 4.009854 2.615166 2.340402 4.672875 5.892009 11 12 13 14 15 11 H 0.000000 12 C 2.656520 0.000000 13 O 2.887878 1.215005 0.000000 14 H 3.548518 1.112767 2.017186 0.000000 15 H 4.952353 2.941880 3.968369 2.400834 0.000000 16 H 4.951472 2.974816 3.628819 2.951211 1.763363 17 H 5.553004 4.052733 4.992078 3.892781 1.766962 16 17 16 H 0.000000 17 H 1.768764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5734031 1.5069156 0.9756683 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7367059705 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.014563 0.002865 -0.003436 Rot= 0.999997 -0.000619 -0.001540 0.001669 Ang= -0.27 deg. 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) = -384.879201196 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042047 -0.000104519 -0.000000779 2 6 0.000536395 -0.000605074 -0.000614009 3 6 -0.000402405 0.014354543 0.005095660 4 6 0.000727517 -0.006276615 -0.000035318 5 6 0.000006281 -0.000138899 0.000269235 6 6 -0.000142855 0.000159803 0.000180178 7 6 0.000181416 -0.000179644 -0.000031472 8 1 0.000054503 -0.000013098 -0.000059920 9 1 0.000008219 -0.000018769 0.000005876 10 1 0.000018728 -0.000017703 0.000011346 11 1 -0.000012704 -0.000013369 0.000236319 12 6 -0.005929843 -0.016351216 -0.014726917 13 8 0.003638735 0.006626210 0.007377413 14 1 0.001280836 0.002495819 0.002324488 15 1 0.000017231 0.000034028 -0.000043816 16 1 0.000059269 0.000019962 0.000027506 17 1 0.000000726 0.000028540 -0.000015791 ------------------------------------------------------------------- Cartesian Forces: Max 0.016351216 RMS 0.004241979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011349279 RMS 0.001802441 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00117 0.01482 0.01830 0.02057 0.02122 Eigenvalues --- 0.02132 0.02157 0.02164 0.02284 0.02651 Eigenvalues --- 0.04467 0.06974 0.07085 0.14555 0.15201 Eigenvalues --- 0.15999 0.16031 0.16046 0.16190 0.16482 Eigenvalues --- 0.16626 0.22030 0.22976 0.23425 0.23663 Eigenvalues --- 0.25638 0.27581 0.32382 0.33252 0.33552 Eigenvalues --- 0.34025 0.34234 0.34592 0.35161 0.35187 Eigenvalues --- 0.35265 0.35605 0.41702 0.43338 0.44401 Eigenvalues --- 0.46972 0.47477 0.49396 0.911691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.78290945D-04 EMin= 1.17371466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01982254 RMS(Int)= 0.00090567 Iteration 2 RMS(Cart)= 0.00085523 RMS(Int)= 0.00022047 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00022047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022047 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 0.00003 0.00000 -0.00015 -0.00015 2.85875 R2 2.07435 0.00005 0.00000 0.00025 0.00025 2.07460 R3 2.07193 0.00000 0.00000 0.00011 0.00011 2.07204 R4 2.06730 0.00000 0.00000 0.00004 0.00004 2.06734 R5 2.66794 -0.00046 0.00000 -0.00196 -0.00195 2.66599 R6 2.64291 -0.00003 0.00000 0.00029 0.00029 2.64320 R7 2.64811 -0.00009 0.00000 -0.00160 -0.00159 2.64652 R8 2.81925 0.00079 0.00000 0.00478 0.00478 2.82402 R9 2.63288 0.00010 0.00000 0.00105 0.00105 2.63392 R10 2.05305 0.00011 0.00000 0.00023 0.00023 2.05328 R11 2.63530 0.00019 0.00000 0.00025 0.00025 2.63555 R12 2.05285 0.00001 0.00000 0.00006 0.00006 2.05291 R13 2.63811 0.00039 0.00000 0.00076 0.00075 2.63886 R14 2.05372 -0.00000 0.00000 -0.00004 -0.00004 2.05368 R15 2.05509 -0.00001 0.00000 0.00004 0.00004 2.05513 R16 2.29603 -0.00019 0.00000 -0.00158 -0.00158 2.29445 R17 2.10282 0.00011 0.00000 0.00070 0.00070 2.10352 A1 1.95245 0.00003 0.00000 -0.00038 -0.00038 1.95206 A2 1.95167 -0.00005 0.00000 -0.00101 -0.00101 1.95066 A3 1.93366 0.00003 0.00000 0.00162 0.00162 1.93528 A4 1.86690 -0.00002 0.00000 -0.00087 -0.00088 1.86602 A5 1.87546 -0.00003 0.00000 0.00015 0.00015 1.87561 A6 1.87985 0.00004 0.00000 0.00049 0.00049 1.88034 A7 2.12014 0.00013 0.00000 -0.00198 -0.00198 2.11816 A8 2.10122 0.00028 0.00000 0.00314 0.00314 2.10436 A9 2.06150 -0.00040 0.00000 -0.00116 -0.00115 2.06035 A10 2.09877 0.00071 0.00000 0.00346 0.00340 2.10217 A11 2.11202 -0.00113 0.00000 -0.00421 -0.00430 2.10772 A12 2.06349 0.00075 0.00000 0.00359 0.00351 2.06700 A13 2.10634 -0.00023 0.00000 -0.00201 -0.00200 2.10434 A14 2.07195 0.00033 0.00000 0.00407 0.00406 2.07601 A15 2.10484 -0.00010 0.00000 -0.00205 -0.00206 2.10278 A16 2.08330 -0.00016 0.00000 0.00037 0.00037 2.08367 A17 2.09742 0.00006 0.00000 -0.00042 -0.00042 2.09700 A18 2.10246 0.00010 0.00000 0.00005 0.00005 2.10252 A19 2.09619 0.00003 0.00000 -0.00002 -0.00003 2.09615 A20 2.09769 -0.00002 0.00000 -0.00029 -0.00029 2.09740 A21 2.08927 -0.00000 0.00000 0.00034 0.00034 2.08962 A22 2.11880 0.00011 0.00000 -0.00008 -0.00009 2.11871 A23 2.07712 -0.00014 0.00000 -0.00044 -0.00044 2.07668 A24 2.08723 0.00003 0.00000 0.00054 0.00055 2.08777 A25 2.16775 0.00144 0.00000 0.00451 0.00339 2.17113 A26 2.01198 0.00038 0.00000 0.00174 0.00062 2.01259 A27 2.09548 -0.00022 0.00000 0.00411 0.00299 2.09847 D1 -1.08037 0.00002 0.00000 0.01317 0.01317 -1.06721 D2 2.08912 -0.00001 0.00000 0.01283 0.01283 2.10195 D3 1.01332 -0.00002 0.00000 0.01108 0.01108 1.02440 D4 -2.10037 -0.00005 0.00000 0.01074 0.01074 -2.08963 D5 3.11059 0.00001 0.00000 0.01213 0.01213 3.12272 D6 -0.00310 -0.00001 0.00000 0.01179 0.01179 0.00869 D7 3.10671 0.00110 0.00000 0.01140 0.01140 3.11812 D8 0.11066 -0.00161 0.00000 -0.01198 -0.01195 0.09871 D9 -0.06217 0.00114 0.00000 0.01179 0.01180 -0.05036 D10 -3.05822 -0.00158 0.00000 -0.01159 -0.01155 -3.06977 D11 -3.12455 -0.00041 0.00000 -0.00465 -0.00463 -3.12918 D12 0.00698 -0.00024 0.00000 -0.00264 -0.00263 0.00435 D13 0.04402 -0.00045 0.00000 -0.00496 -0.00494 0.03908 D14 -3.10763 -0.00028 0.00000 -0.00295 -0.00294 -3.11057 D15 0.04374 -0.00115 0.00000 -0.01133 -0.01134 0.03239 D16 -3.10948 -0.00103 0.00000 -0.01054 -0.01056 -3.12004 D17 3.04378 0.00134 0.00000 0.01076 0.01082 3.05460 D18 -0.10944 0.00146 0.00000 0.01156 0.01161 -0.09783 D19 -2.23707 -0.00868 0.00000 0.02292 0.02290 -2.21417 D20 0.76863 0.00480 0.00000 0.11083 0.11084 0.87947 D21 1.04719 -0.01135 0.00000 0.00000 0.00000 1.04720 D22 -2.23029 0.00213 0.00000 0.08791 0.08795 -2.14235 D23 -0.00512 0.00043 0.00000 0.00362 0.00362 -0.00150 D24 3.13947 0.00029 0.00000 0.00233 0.00233 -3.14139 D25 -3.13487 0.00031 0.00000 0.00277 0.00278 -3.13208 D26 0.00972 0.00017 0.00000 0.00148 0.00149 0.01121 D27 -0.01358 0.00030 0.00000 0.00345 0.00344 -0.01014 D28 3.13737 -0.00008 0.00000 -0.00079 -0.00079 3.13658 D29 3.12501 0.00043 0.00000 0.00474 0.00473 3.12974 D30 -0.00722 0.00006 0.00000 0.00050 0.00050 -0.00672 D31 -0.00649 -0.00029 0.00000 -0.00273 -0.00273 -0.00923 D32 -3.13797 -0.00046 0.00000 -0.00475 -0.00474 3.14047 D33 3.12579 0.00009 0.00000 0.00148 0.00147 3.12726 D34 -0.00569 -0.00008 0.00000 -0.00054 -0.00053 -0.00623 Item Value Threshold Converged? Maximum Force 0.003663 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.100363 0.001800 NO RMS Displacement 0.019796 0.001200 NO Predicted change in Energy=-3.472820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030935 -0.083411 0.013788 2 6 0 -0.005424 -0.039380 1.525494 3 6 0 1.181160 -0.031709 2.288553 4 6 0 1.125647 0.037620 3.686214 5 6 0 -0.101560 0.061236 4.346604 6 6 0 -1.280186 0.016945 3.602300 7 6 0 -1.226329 -0.038156 2.208000 8 1 0 -2.150217 -0.073501 1.635372 9 1 0 -2.243991 0.029968 4.104253 10 1 0 -0.136655 0.115280 5.431044 11 1 0 2.054855 0.062448 4.248838 12 6 0 2.516635 0.059620 1.624155 13 8 0 3.431261 -0.716228 1.813161 14 1 0 2.623265 0.881406 0.880939 15 1 0 0.543093 0.791169 -0.408159 16 1 0 0.559137 -0.970887 -0.354516 17 1 0 -0.981496 -0.102420 -0.400256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512785 0.000000 3 C 2.549559 1.410780 0.000000 4 C 3.834027 2.440074 1.400480 0.000000 5 C 4.337254 2.824539 2.426846 1.393811 0.000000 6 C 3.821849 2.437480 2.790434 2.407385 1.394672 7 C 2.529294 1.398722 2.408844 2.778966 2.418390 8 H 2.717914 2.147877 3.395065 3.866470 3.400872 9 H 4.681885 3.415551 3.877142 3.395479 2.156321 10 H 5.423489 3.910813 3.410791 2.154964 1.086353 11 H 4.696082 3.416390 2.148238 1.086549 2.158631 12 C 2.965206 2.525929 1.494409 2.487453 3.777125 13 O 3.898772 3.514496 2.399483 3.064714 4.416289 14 H 2.898793 2.858899 2.212425 3.290046 4.484215 15 H 1.097833 2.174788 2.890764 4.203701 4.853468 16 H 1.096476 2.172757 2.873114 4.203037 4.858223 17 H 1.093988 2.159909 3.451344 4.599881 4.830502 6 7 8 9 10 6 C 0.000000 7 C 1.396427 0.000000 8 H 2.152659 1.087530 0.000000 9 H 1.086760 2.153150 2.472827 0.000000 10 H 2.159083 3.405723 4.300837 2.491690 0.000000 11 H 3.397438 3.865399 4.952911 4.301399 2.490606 12 C 4.281440 3.789487 4.668764 5.367991 4.640631 13 O 5.092769 4.723222 5.621175 6.165582 5.148836 14 H 4.836324 4.174452 4.926169 5.899566 5.376576 15 H 4.472980 3.265413 3.489641 5.358090 5.917363 16 H 4.473848 3.259504 3.479304 5.360957 5.927613 17 H 4.015460 2.620510 2.347451 4.679960 5.896203 11 12 13 14 15 11 H 0.000000 12 C 2.664998 0.000000 13 O 2.904024 1.214168 0.000000 14 H 3.512340 1.113137 2.018497 0.000000 15 H 4.950160 2.925804 3.943098 2.448883 0.000000 16 H 4.949326 2.967975 3.607322 3.036109 1.762946 17 H 5.555240 4.044925 4.974777 3.950149 1.767184 16 17 16 H 0.000000 17 H 1.769146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5785110 1.5046559 0.9765382 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7070036604 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.015161 -0.003641 -0.005594 Rot= 0.999998 0.000353 -0.001235 0.001225 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.879551850 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032948 0.000077391 0.000022272 2 6 -0.000172367 -0.000194884 -0.000001238 3 6 0.000331367 0.010354790 0.002042810 4 6 0.000535494 -0.005653334 0.000329271 5 6 -0.000039906 0.000037255 -0.000083042 6 6 0.000031213 -0.000043994 -0.000039916 7 6 0.000056701 -0.000005199 -0.000051365 8 1 -0.000014260 0.000021526 0.000018085 9 1 -0.000010363 0.000003550 -0.000032280 10 1 0.000025302 -0.000020763 -0.000017364 11 1 0.000036245 0.000023045 -0.000046951 12 6 -0.003188956 -0.008791370 -0.007342151 13 8 0.002332848 0.004112283 0.005079878 14 1 0.000050963 0.000114783 0.000028878 15 1 -0.000007308 0.000019605 0.000031755 16 1 -0.000006376 -0.000047529 0.000024178 17 1 0.000006454 -0.000007157 0.000037183 ------------------------------------------------------------------- Cartesian Forces: Max 0.010354790 RMS 0.002557221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007601479 RMS 0.001135239 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-04 DEPred=-3.47D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 7.2659D-01 4.5244D-01 Trust test= 1.01D+00 RLast= 1.51D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.01440 0.01832 0.02062 0.02122 Eigenvalues --- 0.02132 0.02159 0.02164 0.02284 0.02651 Eigenvalues --- 0.04467 0.06980 0.07077 0.14557 0.15201 Eigenvalues --- 0.16000 0.16032 0.16045 0.16191 0.16483 Eigenvalues --- 0.16636 0.22029 0.22983 0.23379 0.23689 Eigenvalues --- 0.25663 0.27612 0.32375 0.33249 0.33549 Eigenvalues --- 0.34024 0.34234 0.34583 0.35161 0.35187 Eigenvalues --- 0.35265 0.35604 0.41709 0.43343 0.44403 Eigenvalues --- 0.46975 0.47478 0.49426 0.911681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07834345D-06 EMin= 1.17496075D-03 Quartic linear search produced a step of 0.04034. Iteration 1 RMS(Cart)= 0.00218251 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85875 -0.00012 -0.00001 -0.00030 -0.00031 2.85844 R2 2.07460 -0.00000 0.00001 -0.00007 -0.00006 2.07454 R3 2.07204 0.00003 0.00000 0.00014 0.00015 2.07218 R4 2.06734 -0.00002 0.00000 -0.00006 -0.00006 2.06728 R5 2.66599 0.00001 -0.00008 0.00011 0.00003 2.66602 R6 2.64320 -0.00013 0.00001 -0.00024 -0.00023 2.64297 R7 2.64652 -0.00015 -0.00006 -0.00020 -0.00026 2.64626 R8 2.82402 -0.00001 0.00019 -0.00006 0.00014 2.82416 R9 2.63392 -0.00001 0.00004 -0.00003 0.00001 2.63393 R10 2.05328 0.00001 0.00001 -0.00000 0.00001 2.05329 R11 2.63555 0.00006 0.00001 -0.00002 -0.00001 2.63554 R12 2.05291 -0.00002 0.00000 -0.00004 -0.00004 2.05287 R13 2.63886 -0.00004 0.00003 -0.00018 -0.00015 2.63872 R14 2.05368 -0.00001 -0.00000 -0.00002 -0.00002 2.05366 R15 2.05513 0.00000 0.00000 -0.00001 -0.00000 2.05513 R16 2.29445 -0.00008 -0.00006 -0.00012 -0.00018 2.29427 R17 2.10352 0.00007 0.00003 0.00021 0.00024 2.10376 A1 1.95206 -0.00003 -0.00002 0.00003 0.00002 1.95208 A2 1.95066 -0.00003 -0.00004 -0.00028 -0.00032 1.95034 A3 1.93528 -0.00004 0.00007 -0.00025 -0.00018 1.93510 A4 1.86602 0.00005 -0.00004 0.00038 0.00034 1.86637 A5 1.87561 0.00003 0.00001 0.00022 0.00022 1.87583 A6 1.88034 0.00002 0.00002 -0.00007 -0.00005 1.88029 A7 2.11816 0.00000 -0.00008 -0.00019 -0.00028 2.11788 A8 2.10436 0.00004 0.00013 0.00004 0.00016 2.10452 A9 2.06035 -0.00004 -0.00005 0.00018 0.00013 2.06048 A10 2.10217 0.00021 0.00014 0.00009 0.00022 2.10239 A11 2.10772 -0.00003 -0.00017 0.00025 0.00007 2.10779 A12 2.06700 0.00003 0.00014 0.00011 0.00024 2.06724 A13 2.10434 -0.00017 -0.00008 -0.00028 -0.00036 2.10398 A14 2.07601 0.00003 0.00016 -0.00021 -0.00005 2.07597 A15 2.10278 0.00014 -0.00008 0.00049 0.00041 2.10319 A16 2.08367 0.00003 0.00001 0.00018 0.00020 2.08387 A17 2.09700 -0.00004 -0.00002 -0.00019 -0.00021 2.09679 A18 2.10252 0.00001 0.00000 0.00001 0.00001 2.10253 A19 2.09615 0.00005 -0.00000 0.00007 0.00006 2.09622 A20 2.09740 0.00001 -0.00001 0.00008 0.00007 2.09747 A21 2.08962 -0.00006 0.00001 -0.00015 -0.00014 2.08948 A22 2.11871 -0.00005 -0.00000 -0.00020 -0.00020 2.11851 A23 2.07668 0.00005 -0.00002 0.00021 0.00020 2.07687 A24 2.08777 0.00000 0.00002 -0.00002 0.00001 2.08778 A25 2.17113 0.00031 0.00014 0.00063 0.00072 2.17185 A26 2.01259 -0.00001 0.00002 -0.00033 -0.00035 2.01224 A27 2.09847 -0.00003 0.00012 -0.00034 -0.00026 2.09820 D1 -1.06721 0.00004 0.00053 0.00532 0.00586 -1.06135 D2 2.10195 -0.00005 0.00052 0.00439 0.00491 2.10686 D3 1.02440 0.00006 0.00045 0.00564 0.00608 1.03049 D4 -2.08963 -0.00003 0.00043 0.00471 0.00514 -2.08449 D5 3.12272 0.00004 0.00049 0.00519 0.00568 3.12840 D6 0.00869 -0.00005 0.00048 0.00427 0.00474 0.01343 D7 3.11812 0.00085 0.00046 0.00029 0.00075 3.11887 D8 0.09871 -0.00125 -0.00048 -0.00406 -0.00454 0.09417 D9 -0.05036 0.00093 0.00048 0.00119 0.00167 -0.04869 D10 -3.06977 -0.00116 -0.00047 -0.00316 -0.00362 -3.07339 D11 -3.12918 -0.00029 -0.00019 -0.00018 -0.00036 -3.12954 D12 0.00435 -0.00017 -0.00011 -0.00030 -0.00040 0.00395 D13 0.03908 -0.00038 -0.00020 -0.00107 -0.00127 0.03781 D14 -3.11057 -0.00025 -0.00012 -0.00119 -0.00131 -3.11188 D15 0.03239 -0.00095 -0.00046 -0.00111 -0.00157 0.03083 D16 -3.12004 -0.00082 -0.00043 -0.00066 -0.00109 -3.12113 D17 3.05460 0.00109 0.00044 0.00315 0.00359 3.05819 D18 -0.09783 0.00123 0.00047 0.00360 0.00407 -0.09376 D19 -2.21417 -0.00553 0.00092 0.00426 0.00519 -2.20899 D20 0.87947 0.00114 0.00447 0.00332 0.00779 0.88726 D21 1.04720 -0.00760 0.00000 0.00000 0.00000 1.04720 D22 -2.14235 -0.00093 0.00355 -0.00095 0.00260 -2.13974 D23 -0.00150 0.00038 0.00015 0.00084 0.00098 -0.00052 D24 -3.14139 0.00025 0.00009 0.00002 0.00011 -3.14128 D25 -3.13208 0.00025 0.00011 0.00038 0.00050 -3.13159 D26 0.01121 0.00011 0.00006 -0.00043 -0.00037 0.01084 D27 -0.01014 0.00018 0.00014 -0.00069 -0.00055 -0.01069 D28 3.13658 -0.00006 -0.00003 0.00007 0.00004 3.13662 D29 3.12974 0.00032 0.00019 0.00013 0.00032 3.13007 D30 -0.00672 0.00007 0.00002 0.00089 0.00091 -0.00581 D31 -0.00923 -0.00018 -0.00011 0.00083 0.00072 -0.00851 D32 3.14047 -0.00031 -0.00019 0.00095 0.00076 3.14123 D33 3.12726 0.00006 0.00006 0.00007 0.00013 3.12739 D34 -0.00623 -0.00006 -0.00002 0.00019 0.00017 -0.00605 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007395 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-1.528392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030981 -0.083246 0.014025 2 6 0 -0.005726 -0.039116 1.525556 3 6 0 1.180931 -0.029003 2.288504 4 6 0 1.125717 0.039459 3.686080 5 6 0 -0.101583 0.061669 4.346355 6 6 0 -1.280228 0.015654 3.602195 7 6 0 -1.226552 -0.039100 2.207953 8 1 0 -2.150498 -0.075078 1.635462 9 1 0 -2.244021 0.027611 4.104176 10 1 0 -0.136609 0.115152 5.430806 11 1 0 2.055075 0.065168 4.248422 12 6 0 2.516512 0.059080 1.623719 13 8 0 3.429459 -0.718937 1.811315 14 1 0 2.625679 0.882895 0.882931 15 1 0 0.546638 0.789327 -0.407729 16 1 0 0.555774 -0.973027 -0.353818 17 1 0 -0.981419 -0.098507 -0.400170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512620 0.000000 3 C 2.549231 1.410796 0.000000 4 C 3.833731 2.440123 1.400341 0.000000 5 C 4.336779 2.824226 2.426482 1.393816 0.000000 6 C 3.821519 2.437167 2.790176 2.407524 1.394666 7 C 2.529161 1.398600 2.408851 2.779244 2.418361 8 H 2.718083 2.147887 3.395144 3.866748 3.400837 9 H 4.681587 3.415215 3.876876 3.395597 2.156351 10 H 5.423003 3.910486 3.410389 2.154823 1.086333 11 H 4.695647 3.416398 2.148086 1.086552 2.158884 12 C 2.964665 2.526057 1.494481 2.487575 3.777191 13 O 3.896666 3.513448 2.399916 3.065475 4.416337 14 H 2.901876 2.861357 2.212350 3.289213 4.484159 15 H 1.097799 2.174630 2.888194 4.202013 4.852937 16 H 1.096552 2.172446 2.874695 4.203659 4.857401 17 H 1.093958 2.159612 3.451022 4.599619 4.830038 6 7 8 9 10 6 C 0.000000 7 C 1.396348 0.000000 8 H 2.152590 1.087528 0.000000 9 H 1.086750 2.152987 2.472618 0.000000 10 H 2.159070 3.405664 4.300764 2.491745 0.000000 11 H 3.397691 3.865677 4.953188 4.301679 2.490785 12 C 4.281528 3.789656 4.668953 5.368084 4.640701 13 O 5.091957 4.722069 5.619733 6.164651 5.149103 14 H 4.837625 4.176774 4.929086 5.901009 5.376135 15 H 4.473869 3.266847 3.492330 5.359597 5.916910 16 H 4.471961 3.257542 3.476702 5.358530 5.926669 17 H 4.015127 2.620291 2.347571 4.679658 5.895730 11 12 13 14 15 11 H 0.000000 12 C 2.664962 0.000000 13 O 2.905726 1.214073 0.000000 14 H 3.510099 1.113264 2.018371 0.000000 15 H 4.947679 2.922405 3.938233 2.448871 0.000000 16 H 4.950391 2.969915 3.606998 3.042779 1.763202 17 H 5.554862 4.044315 4.973072 3.952297 1.767276 16 17 16 H 0.000000 17 H 1.769151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5790233 1.5046336 0.9768088 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7223680658 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001137 -0.000122 -0.000304 Rot= 1.000000 0.000023 -0.000078 0.000100 Ang= 0.01 deg. 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) = -384.879553454 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017172 -0.000002720 -0.000018189 2 6 -0.000029347 -0.000005578 -0.000001715 3 6 0.000356419 0.009804858 0.001961198 4 6 0.000495533 -0.005536034 0.000305113 5 6 -0.000025493 -0.000009700 -0.000014493 6 6 0.000014767 0.000024494 0.000018390 7 6 0.000025565 0.000002574 -0.000026119 8 1 -0.000006005 -0.000003834 0.000007259 9 1 -0.000006792 -0.000006967 -0.000009460 10 1 0.000007281 -0.000005342 -0.000000250 11 1 0.000007380 0.000011186 -0.000010828 12 6 -0.003148105 -0.008211200 -0.007292289 13 8 0.002284378 0.003924234 0.005088090 14 1 0.000018591 0.000015898 -0.000025548 15 1 -0.000001261 0.000003294 0.000012804 16 1 -0.000006482 0.000001354 0.000002202 17 1 -0.000003601 -0.000006517 0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804858 RMS 0.002457963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007437576 RMS 0.001109605 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 11 out of 61 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 DE= -1.60D-06 DEPred=-1.53D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 7.6091D-01 5.6182D-02 Trust test= 1.05D+00 RLast= 1.87D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00120 0.01344 0.01832 0.02060 0.02124 Eigenvalues --- 0.02136 0.02158 0.02184 0.02284 0.02656 Eigenvalues --- 0.04545 0.06977 0.07077 0.14585 0.15125 Eigenvalues --- 0.15990 0.16022 0.16048 0.16180 0.16396 Eigenvalues --- 0.16666 0.22024 0.22991 0.23093 0.23764 Eigenvalues --- 0.25546 0.27666 0.32287 0.33093 0.33556 Eigenvalues --- 0.34034 0.34224 0.34585 0.35161 0.35186 Eigenvalues --- 0.35264 0.35599 0.41640 0.43346 0.44407 Eigenvalues --- 0.46920 0.47485 0.49430 0.911361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.59852744D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94331 0.05669 Iteration 1 RMS(Cart)= 0.00037432 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85844 -0.00000 0.00002 -0.00000 0.00002 2.85845 R2 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 R3 2.07218 -0.00001 -0.00001 -0.00002 -0.00002 2.07216 R4 2.06728 0.00000 0.00000 0.00000 0.00000 2.06729 R5 2.66602 -0.00003 -0.00000 0.00003 0.00003 2.66605 R6 2.64297 -0.00003 0.00001 -0.00007 -0.00006 2.64291 R7 2.64626 -0.00005 0.00001 -0.00001 -0.00000 2.64626 R8 2.82416 -0.00002 -0.00001 -0.00005 -0.00006 2.82410 R9 2.63393 0.00001 -0.00000 0.00001 0.00001 2.63394 R10 2.05329 0.00000 -0.00000 0.00000 0.00000 2.05329 R11 2.63554 0.00004 0.00000 -0.00003 -0.00003 2.63551 R12 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R13 2.63872 0.00005 0.00001 0.00000 0.00001 2.63873 R14 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R15 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R16 2.29427 -0.00001 0.00001 -0.00002 -0.00001 2.29425 R17 2.10376 0.00003 -0.00001 0.00011 0.00010 2.10386 A1 1.95208 -0.00002 -0.00000 -0.00011 -0.00012 1.95197 A2 1.95034 0.00000 0.00002 0.00003 0.00005 1.95039 A3 1.93510 -0.00001 0.00001 -0.00005 -0.00004 1.93506 A4 1.86637 0.00001 -0.00002 0.00010 0.00008 1.86644 A5 1.87583 0.00001 -0.00001 0.00006 0.00005 1.87589 A6 1.88029 -0.00000 0.00000 -0.00002 -0.00002 1.88027 A7 2.11788 0.00005 0.00002 -0.00004 -0.00002 2.11786 A8 2.10452 0.00005 -0.00001 0.00004 0.00003 2.10455 A9 2.06048 -0.00009 -0.00001 0.00001 -0.00000 2.06048 A10 2.10239 0.00020 -0.00001 0.00003 0.00001 2.10241 A11 2.10779 -0.00004 -0.00000 -0.00015 -0.00015 2.10764 A12 2.06724 0.00004 -0.00001 0.00019 0.00017 2.06742 A13 2.10398 -0.00010 0.00002 -0.00004 -0.00002 2.10396 A14 2.07597 0.00004 0.00000 -0.00008 -0.00008 2.07589 A15 2.10319 0.00006 -0.00002 0.00012 0.00010 2.10329 A16 2.08387 -0.00001 -0.00001 0.00002 0.00001 2.08387 A17 2.09679 -0.00000 0.00001 -0.00007 -0.00006 2.09673 A18 2.10253 0.00001 -0.00000 0.00005 0.00005 2.10258 A19 2.09622 0.00004 -0.00000 0.00002 0.00001 2.09623 A20 2.09747 -0.00001 -0.00000 0.00007 0.00007 2.09754 A21 2.08948 -0.00003 0.00001 -0.00009 -0.00008 2.08940 A22 2.11851 -0.00000 0.00001 -0.00001 0.00000 2.11851 A23 2.07687 0.00001 -0.00001 0.00007 0.00006 2.07693 A24 2.08778 -0.00001 -0.00000 -0.00006 -0.00006 2.08772 A25 2.17185 0.00010 -0.00004 0.00012 0.00008 2.17194 A26 2.01224 0.00009 0.00002 0.00004 0.00006 2.01230 A27 2.09820 0.00006 0.00001 -0.00016 -0.00014 2.09806 D1 -1.06135 0.00003 -0.00033 -0.00053 -0.00086 -1.06221 D2 2.10686 -0.00004 -0.00028 -0.00071 -0.00099 2.10587 D3 1.03049 0.00004 -0.00034 -0.00047 -0.00081 1.02968 D4 -2.08449 -0.00003 -0.00029 -0.00064 -0.00093 -2.08542 D5 3.12840 0.00003 -0.00032 -0.00050 -0.00083 3.12758 D6 0.01343 -0.00004 -0.00027 -0.00068 -0.00095 0.01248 D7 3.11887 0.00083 -0.00004 0.00018 0.00014 3.11900 D8 0.09417 -0.00117 0.00026 -0.00052 -0.00026 0.09391 D9 -0.04869 0.00090 -0.00009 0.00035 0.00026 -0.04843 D10 -3.07339 -0.00110 0.00021 -0.00035 -0.00014 -3.07353 D11 -3.12954 -0.00029 0.00002 -0.00002 -0.00000 -3.12954 D12 0.00395 -0.00016 0.00002 0.00012 0.00015 0.00410 D13 0.03781 -0.00036 0.00007 -0.00019 -0.00012 0.03769 D14 -3.11188 -0.00023 0.00007 -0.00005 0.00003 -3.11186 D15 0.03083 -0.00092 0.00009 -0.00022 -0.00013 0.03069 D16 -3.12113 -0.00079 0.00006 -0.00004 0.00003 -3.12110 D17 3.05819 0.00103 -0.00020 0.00044 0.00024 3.05843 D18 -0.09376 0.00116 -0.00023 0.00063 0.00040 -0.09337 D19 -2.20899 -0.00546 -0.00029 0.00067 0.00038 -2.20861 D20 0.88726 0.00098 -0.00044 0.00078 0.00033 0.88759 D21 1.04720 -0.00744 -0.00000 0.00000 -0.00000 1.04720 D22 -2.13974 -0.00099 -0.00015 0.00010 -0.00005 -2.13979 D23 -0.00052 0.00037 -0.00006 -0.00008 -0.00014 -0.00066 D24 -3.14128 0.00025 -0.00001 -0.00009 -0.00009 -3.14137 D25 -3.13159 0.00023 -0.00003 -0.00027 -0.00030 -3.13188 D26 0.01084 0.00011 0.00002 -0.00028 -0.00026 0.01058 D27 -0.01069 0.00019 0.00003 0.00024 0.00027 -0.01042 D28 3.13662 -0.00007 -0.00000 -0.00008 -0.00008 3.13654 D29 3.13007 0.00031 -0.00002 0.00025 0.00023 3.13030 D30 -0.00581 0.00005 -0.00005 -0.00007 -0.00012 -0.00593 D31 -0.00851 -0.00019 -0.00004 -0.00011 -0.00015 -0.00866 D32 3.14123 -0.00032 -0.00004 -0.00025 -0.00029 3.14094 D33 3.12739 0.00006 -0.00001 0.00021 0.00021 3.12760 D34 -0.00605 -0.00007 -0.00001 0.00007 0.00006 -0.00599 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.095913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4108 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4945 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3938 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2141 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1133 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8461 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7465 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.873 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9348 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4774 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.7326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3457 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5803 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0571 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4582 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 120.7676 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.4442 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5493 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.9442 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.5038 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.3969 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1371 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.466 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1045 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1764 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7183 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3814 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.996 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.621 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.438 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.2929 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.2183 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -60.8109 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 120.7142 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.0425 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.4325 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.2444 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.7694 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.6979 -DE/DX = 0.0008 ! ! D8 D(1,2,3,12) 5.3957 -DE/DX = -0.0012 ! ! D9 D(7,2,3,4) -2.7899 -DE/DX = 0.0009 ! ! D10 D(7,2,3,12) -176.0921 -DE/DX = -0.0011 ! ! D11 D(1,2,7,6) -179.3095 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.2264 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.1665 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.2977 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.7661 -DE/DX = -0.0009 ! ! D16 D(2,3,4,11) -178.8276 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 175.2216 -DE/DX = 0.001 ! ! D18 D(12,3,4,11) -5.3722 -DE/DX = 0.0012 ! ! D19 D(2,3,12,13) -126.5657 -DE/DX = -0.0055 ! ! D20 D(2,3,12,14) 50.8362 -DE/DX = 0.001 ! ! D21 D(4,3,12,13) 59.9999 -DE/DX = -0.0074 ! ! D22 D(4,3,12,14) -122.5982 -DE/DX = -0.001 ! ! D23 D(3,4,5,6) -0.0297 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.9821 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.4266 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.621 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.6126 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.7151 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.3396 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.3327 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.4876 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.9794 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.1862 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.3468 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981059 RMS(Int)= 0.00772430 Iteration 2 RMS(Cart)= 0.00020326 RMS(Int)= 0.00772142 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772142 Iteration 1 RMS(Cart)= 0.00419685 RMS(Int)= 0.00327636 Iteration 2 RMS(Cart)= 0.00178839 RMS(Int)= 0.00365464 Iteration 3 RMS(Cart)= 0.00076055 RMS(Int)= 0.00400696 Iteration 4 RMS(Cart)= 0.00032319 RMS(Int)= 0.00418186 Iteration 5 RMS(Cart)= 0.00013729 RMS(Int)= 0.00426002 Iteration 6 RMS(Cart)= 0.00005831 RMS(Int)= 0.00429387 Iteration 7 RMS(Cart)= 0.00002477 RMS(Int)= 0.00430836 Iteration 8 RMS(Cart)= 0.00001052 RMS(Int)= 0.00431453 Iteration 9 RMS(Cart)= 0.00000447 RMS(Int)= 0.00431716 Iteration 10 RMS(Cart)= 0.00000190 RMS(Int)= 0.00431827 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00431875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038131 -0.084604 0.018073 2 6 0 -0.001654 -0.043203 1.529612 3 6 0 1.184430 -0.036981 2.294225 4 6 0 1.123543 0.043045 3.691319 5 6 0 -0.105343 0.065214 4.348629 6 6 0 -1.281934 0.014019 3.602290 7 6 0 -1.224315 -0.042999 2.208654 8 1 0 -2.146722 -0.079095 1.633690 9 1 0 -2.247039 0.026663 4.101731 10 1 0 -0.142900 0.124341 5.432703 11 1 0 2.051131 0.076220 4.256192 12 6 0 2.520052 0.070204 1.632387 13 8 0 3.410006 -0.747373 1.750733 14 1 0 2.617906 0.898571 0.895013 15 1 0 0.555286 0.788418 -0.400911 16 1 0 0.562994 -0.974083 -0.350362 17 1 0 -0.973443 -0.098357 -0.398194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512629 0.000000 3 C 2.548948 1.411193 0.000000 4 C 3.832382 2.438541 1.400708 0.000000 5 C 4.335522 2.823006 2.427867 1.393812 0.000000 6 C 3.820852 2.436880 2.792237 2.407299 1.394277 7 C 2.528665 1.398570 2.410272 2.778154 2.417292 8 H 2.717321 2.147892 3.396271 3.865668 3.399845 9 H 4.680881 3.415030 3.878932 3.395516 2.156224 10 H 5.421683 3.909237 3.411433 2.154740 1.086334 11 H 4.694645 3.415030 2.147860 1.086555 2.158483 12 C 2.964778 2.526346 1.494458 2.488007 3.777658 13 O 3.848496 3.490584 2.398589 3.101378 4.446014 14 H 2.896704 2.855126 2.210860 3.283957 4.476387 15 H 1.097799 2.174556 2.888055 4.198195 4.849493 16 H 1.096539 2.172480 2.873705 4.205229 4.858738 17 H 1.093961 2.159595 3.450986 4.597985 4.828321 6 7 8 9 10 6 C 0.000000 7 C 1.395992 0.000000 8 H 2.152189 1.087530 0.000000 9 H 1.086752 2.152803 2.472342 0.000000 10 H 2.158698 3.404696 4.299906 2.491671 0.000000 11 H 3.397172 3.864605 4.952132 4.301230 2.490033 12 C 4.282379 3.790143 4.669162 5.368865 4.640759 13 O 5.101204 4.709859 5.597993 6.174826 5.190368 14 H 4.829134 4.168317 4.919670 5.891600 5.367691 15 H 4.472213 3.266200 3.491851 5.357899 5.912656 16 H 4.472534 3.257292 3.475633 5.359003 5.928630 17 H 4.013934 2.619476 2.346382 4.678355 5.893959 11 12 13 14 15 11 H 0.000000 12 C 2.665385 0.000000 13 O 2.966845 1.214272 0.000000 14 H 3.506426 1.113322 2.017130 0.000000 15 H 4.943014 2.917265 3.890714 2.438433 0.000000 16 H 4.953588 2.975215 3.545628 3.046384 1.763242 17 H 5.553543 4.044278 4.924809 3.945128 1.767311 16 17 16 H 0.000000 17 H 1.769130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5981618 1.4972755 0.9782465 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7542402216 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.015980 0.003765 -0.003675 Rot= 0.999997 -0.000701 -0.001670 0.001525 Ang= -0.27 deg. 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) = -384.877880679 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045593 -0.000109784 -0.000022198 2 6 0.000582840 -0.000703923 -0.000676901 3 6 -0.000177904 0.013572088 0.005415424 4 6 0.000640188 -0.006030293 -0.000011646 5 6 0.000019210 -0.000147216 0.000268012 6 6 -0.000148528 0.000154617 0.000177706 7 6 0.000188579 -0.000150181 -0.000021062 8 1 0.000055779 -0.000002757 -0.000059340 9 1 0.000004819 -0.000020372 0.000002648 10 1 0.000016770 -0.000022250 0.000013929 11 1 -0.000013375 0.000002431 0.000226165 12 6 -0.006507234 -0.014469848 -0.015426937 13 8 0.003890944 0.005605034 0.007579895 14 1 0.001417476 0.002234245 0.002547479 15 1 0.000012826 0.000027666 -0.000042571 16 1 0.000066555 0.000031248 0.000036739 17 1 -0.000003350 0.000029293 -0.000007343 ------------------------------------------------------------------- Cartesian Forces: Max 0.015426937 RMS 0.004104409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010947502 RMS 0.001750798 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00120 0.01347 0.01832 0.02060 0.02124 Eigenvalues --- 0.02137 0.02158 0.02184 0.02284 0.02656 Eigenvalues --- 0.04581 0.06977 0.07077 0.14586 0.15125 Eigenvalues --- 0.15990 0.16022 0.16048 0.16180 0.16396 Eigenvalues --- 0.16664 0.22025 0.22988 0.23089 0.23742 Eigenvalues --- 0.25525 0.27620 0.32285 0.33092 0.33553 Eigenvalues --- 0.34034 0.34223 0.34584 0.35161 0.35186 Eigenvalues --- 0.35264 0.35598 0.41636 0.43341 0.44405 Eigenvalues --- 0.46919 0.47483 0.49429 0.911351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.17397985D-04 EMin= 1.20272311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02031824 RMS(Int)= 0.00097032 Iteration 2 RMS(Cart)= 0.00093994 RMS(Int)= 0.00022608 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00022608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022608 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 0.00004 0.00000 -0.00015 -0.00015 2.85831 R2 2.07454 0.00004 0.00000 0.00020 0.00020 2.07474 R3 2.07216 -0.00001 0.00000 -0.00009 -0.00009 2.07207 R4 2.06729 0.00001 0.00000 0.00004 0.00004 2.06733 R5 2.66677 -0.00046 0.00000 -0.00152 -0.00151 2.66526 R6 2.64291 -0.00003 0.00000 -0.00049 -0.00049 2.64243 R7 2.64696 -0.00008 0.00000 -0.00169 -0.00167 2.64528 R8 2.82412 0.00080 0.00000 0.00424 0.00424 2.82835 R9 2.63392 0.00009 0.00000 0.00111 0.00112 2.63504 R10 2.05329 0.00011 0.00000 0.00023 0.00023 2.05352 R11 2.63480 0.00019 0.00000 -0.00009 -0.00010 2.63470 R12 2.05287 0.00001 0.00000 0.00002 0.00002 2.05289 R13 2.63804 0.00038 0.00000 0.00075 0.00074 2.63878 R14 2.05366 -0.00000 0.00000 -0.00002 -0.00002 2.05365 R15 2.05513 -0.00002 0.00000 0.00006 0.00006 2.05520 R16 2.29464 -0.00018 0.00000 -0.00179 -0.00179 2.29285 R17 2.10387 0.00010 0.00000 0.00183 0.00183 2.10571 A1 1.95197 0.00003 0.00000 -0.00157 -0.00158 1.95039 A2 1.95039 -0.00006 0.00000 -0.00072 -0.00072 1.94968 A3 1.93506 0.00002 0.00000 0.00108 0.00108 1.93614 A4 1.86644 -0.00002 0.00000 0.00014 0.00013 1.86658 A5 1.87589 -0.00003 0.00000 0.00077 0.00077 1.87665 A6 1.88027 0.00005 0.00000 0.00039 0.00039 1.88066 A7 2.11700 0.00014 0.00000 -0.00244 -0.00245 2.11455 A8 2.10386 0.00027 0.00000 0.00339 0.00339 2.10724 A9 2.06202 -0.00041 0.00000 -0.00089 -0.00087 2.06114 A10 2.09918 0.00070 0.00000 0.00340 0.00330 2.10248 A11 2.10775 -0.00129 0.00000 -0.00602 -0.00619 2.10156 A12 2.06743 0.00091 0.00000 0.00643 0.00629 2.07372 A13 2.10553 -0.00022 0.00000 -0.00221 -0.00219 2.10334 A14 2.07507 0.00032 0.00000 0.00305 0.00304 2.07811 A15 2.10253 -0.00010 0.00000 -0.00081 -0.00082 2.10170 A16 2.08403 -0.00017 0.00000 0.00054 0.00054 2.08457 A17 2.09666 0.00007 0.00000 -0.00116 -0.00115 2.09550 A18 2.10249 0.00010 0.00000 0.00062 0.00062 2.10311 A19 2.09561 0.00002 0.00000 0.00007 0.00004 2.09566 A20 2.09784 -0.00001 0.00000 0.00059 0.00059 2.09843 A21 2.08970 -0.00001 0.00000 -0.00060 -0.00060 2.08910 A22 2.11858 0.00013 0.00000 -0.00015 -0.00016 2.11842 A23 2.07692 -0.00015 0.00000 0.00033 0.00033 2.07725 A24 2.08765 0.00002 0.00000 -0.00015 -0.00014 2.08750 A25 2.16949 0.00148 0.00000 0.00597 0.00483 2.17432 A26 2.01001 0.00034 0.00000 0.00197 0.00083 2.01085 A27 2.09567 -0.00026 0.00000 0.00251 0.00137 2.09704 D1 -1.06270 0.00001 0.00000 0.00489 0.00490 -1.05780 D2 2.10636 -0.00002 0.00000 0.00209 0.00208 2.10844 D3 1.02919 -0.00003 0.00000 0.00348 0.00349 1.03268 D4 -2.08494 -0.00006 0.00000 0.00068 0.00067 -2.08426 D5 3.12709 0.00001 0.00000 0.00424 0.00424 3.13133 D6 0.01297 -0.00002 0.00000 0.00143 0.00142 0.01439 D7 3.10732 0.00108 0.00000 0.01343 0.01343 3.12076 D8 0.11029 -0.00157 0.00000 -0.01817 -0.01809 0.09220 D9 -0.06110 0.00112 0.00000 0.01624 0.01625 -0.04485 D10 -3.05814 -0.00153 0.00000 -0.01536 -0.01527 -3.07341 D11 -3.12552 -0.00041 0.00000 -0.00508 -0.00503 -3.13055 D12 0.00634 -0.00024 0.00000 -0.00144 -0.00142 0.00492 D13 0.04270 -0.00045 0.00000 -0.00777 -0.00774 0.03496 D14 -3.10863 -0.00028 0.00000 -0.00414 -0.00413 -3.11276 D15 0.04367 -0.00111 0.00000 -0.01392 -0.01394 0.02973 D16 -3.10995 -0.00099 0.00000 -0.01126 -0.01130 -3.12125 D17 3.04401 0.00130 0.00000 0.01594 0.01606 3.06007 D18 -0.10961 0.00142 0.00000 0.01861 0.01871 -0.09091 D19 -2.13166 -0.00836 0.00000 0.03082 0.03079 -2.10087 D20 0.87382 0.00480 0.00000 0.11921 0.11922 0.99304 D21 1.15191 -0.01095 0.00000 0.00000 0.00000 1.15192 D22 -2.12580 0.00221 0.00000 0.08840 0.08844 -2.03736 D23 -0.00588 0.00041 0.00000 0.00259 0.00260 -0.00328 D24 3.13831 0.00028 0.00000 0.00137 0.00136 3.13967 D25 -3.13525 0.00028 0.00000 -0.00015 -0.00011 -3.13536 D26 0.00893 0.00016 0.00000 -0.00136 -0.00135 0.00759 D27 -0.01303 0.00029 0.00000 0.00612 0.00611 -0.00692 D28 3.13746 -0.00007 0.00000 -0.00121 -0.00122 3.13624 D29 3.12596 0.00042 0.00000 0.00734 0.00735 3.13331 D30 -0.00673 0.00005 0.00000 0.00001 0.00001 -0.00672 D31 -0.00597 -0.00027 0.00000 -0.00346 -0.00347 -0.00944 D32 -3.13777 -0.00044 0.00000 -0.00712 -0.00710 3.13831 D33 3.12676 0.00009 0.00000 0.00385 0.00383 3.13059 D34 -0.00504 -0.00008 0.00000 0.00019 0.00020 -0.00484 Item Value Threshold Converged? Maximum Force 0.003682 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.104684 0.001800 NO RMS Displacement 0.020329 0.001200 NO Predicted change in Energy=-3.677181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037047 -0.092631 0.017073 2 6 0 -0.005693 -0.042246 1.528181 3 6 0 1.180157 -0.025145 2.291514 4 6 0 1.124039 0.046698 3.688365 5 6 0 -0.104604 0.066732 4.347450 6 6 0 -1.282423 0.018502 3.602953 7 6 0 -1.227108 -0.040874 2.208929 8 1 0 -2.150530 -0.081333 1.635824 9 1 0 -2.246951 0.028373 4.103552 10 1 0 -0.139630 0.120793 5.431883 11 1 0 2.051923 0.077781 4.253105 12 6 0 2.513729 0.062208 1.617668 13 8 0 3.392590 -0.768048 1.719834 14 1 0 2.651548 0.943922 0.950409 15 1 0 0.554953 0.778809 -0.404546 16 1 0 0.564359 -0.983513 -0.344264 17 1 0 -0.973276 -0.110029 -0.402147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512551 0.000000 3 C 2.546436 1.410394 0.000000 4 C 3.831363 2.439385 1.399823 0.000000 5 C 4.335623 2.823108 2.426093 1.394402 0.000000 6 C 3.822549 2.436885 2.790355 2.408143 1.394225 7 C 2.530810 1.398311 2.408733 2.779261 2.417616 8 H 2.721391 2.147891 3.395079 3.866797 3.400096 9 H 4.683011 3.414785 3.877037 3.396511 2.156527 10 H 5.421893 3.909400 3.409553 2.154577 1.086344 11 H 4.693903 3.416636 2.149048 1.086677 2.158618 12 C 2.952936 2.523174 1.496700 2.493845 3.782512 13 O 3.822990 3.480208 2.402827 3.112113 4.453267 14 H 2.963305 2.892625 2.214191 3.261088 4.461583 15 H 1.097907 2.173451 2.882006 4.196637 4.850107 16 H 1.096491 2.171864 2.871411 4.199604 4.854143 17 H 1.093983 2.160318 3.449679 4.599519 4.831616 6 7 8 9 10 6 C 0.000000 7 C 1.396384 0.000000 8 H 2.152481 1.087563 0.000000 9 H 1.086743 2.152782 2.472046 0.000000 10 H 2.159033 3.405316 4.300539 2.492751 0.000000 11 H 3.397658 3.865848 4.953392 4.301759 2.488830 12 C 4.284161 3.788678 4.666502 5.370739 4.646717 13 O 5.101034 4.702086 5.586126 6.174206 5.200569 14 H 4.834100 4.194958 4.957912 5.897103 5.343391 15 H 4.473709 3.267702 3.496082 5.360668 5.914333 16 H 4.471595 3.258331 3.479266 5.358212 5.922749 17 H 4.019069 2.624296 2.353736 4.684306 5.897808 11 12 13 14 15 11 H 0.000000 12 C 2.675637 0.000000 13 O 2.988356 1.213326 0.000000 14 H 3.466634 1.114293 2.017920 0.000000 15 H 4.942274 2.905111 3.867550 2.501774 0.000000 16 H 4.947221 2.956814 3.507965 3.122105 1.763378 17 H 5.555040 4.033425 4.898630 4.009933 1.767915 16 17 16 H 0.000000 17 H 1.769363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6061916 1.4946907 0.9795572 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7630697423 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.018409 -0.001788 -0.006277 Rot= 0.999998 0.000298 -0.001479 0.001550 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.878249086 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091798 0.000065686 0.000102969 2 6 0.000188757 -0.000111797 -0.000106443 3 6 0.000018328 0.009037902 0.002043726 4 6 0.000643860 -0.005085477 0.000049060 5 6 0.000172489 0.000135619 0.000058748 6 6 -0.000117681 -0.000288776 -0.000103522 7 6 -0.000157655 -0.000036056 0.000117137 8 1 0.000029327 0.000061066 -0.000043162 9 1 0.000044356 0.000066073 0.000059175 10 1 -0.000043908 0.000022322 0.000000802 11 1 -0.000037977 -0.000053887 0.000083600 12 6 -0.002994299 -0.006687165 -0.007624003 13 8 0.002383045 0.002976296 0.005165144 14 1 -0.000078284 -0.000108385 0.000293276 15 1 -0.000021622 -0.000012260 -0.000091679 16 1 0.000043026 -0.000029875 0.000007848 17 1 0.000020035 0.000048713 -0.000012676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009037902 RMS 0.002282054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006983250 RMS 0.001044747 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-04 DEPred=-3.68D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 7.6091D-01 4.7859D-01 Trust test= 1.00D+00 RLast= 1.60D-01 DXMaxT set to 4.79D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01340 0.01833 0.02064 0.02124 Eigenvalues --- 0.02135 0.02159 0.02193 0.02286 0.02653 Eigenvalues --- 0.04459 0.06989 0.07073 0.14589 0.15131 Eigenvalues --- 0.15988 0.16022 0.16047 0.16179 0.16400 Eigenvalues --- 0.16673 0.22029 0.22993 0.23197 0.23766 Eigenvalues --- 0.25541 0.27755 0.32340 0.33096 0.33529 Eigenvalues --- 0.34031 0.34224 0.34579 0.35161 0.35186 Eigenvalues --- 0.35264 0.35598 0.41639 0.43351 0.44405 Eigenvalues --- 0.46919 0.47484 0.49449 0.911431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.95480012D-06 EMin= 1.20240663D-03 Quartic linear search produced a step of 0.03457. Iteration 1 RMS(Cart)= 0.00292754 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85831 -0.00001 -0.00001 -0.00015 -0.00015 2.85816 R2 2.07474 0.00002 0.00001 -0.00002 -0.00001 2.07473 R3 2.07207 0.00004 -0.00000 0.00021 0.00020 2.07227 R4 2.06733 -0.00001 0.00000 -0.00003 -0.00003 2.06730 R5 2.66526 -0.00003 -0.00005 -0.00008 -0.00013 2.66513 R6 2.64243 0.00015 -0.00002 0.00040 0.00039 2.64281 R7 2.64528 -0.00018 -0.00006 -0.00038 -0.00044 2.64484 R8 2.82835 0.00014 0.00015 0.00055 0.00070 2.82905 R9 2.63504 -0.00004 0.00004 -0.00007 -0.00003 2.63501 R10 2.05352 0.00001 0.00001 0.00001 0.00001 2.05354 R11 2.63470 0.00013 -0.00000 0.00023 0.00022 2.63492 R12 2.05289 0.00000 0.00000 0.00002 0.00002 2.05291 R13 2.63878 0.00003 0.00003 -0.00006 -0.00003 2.63875 R14 2.05365 -0.00001 -0.00000 -0.00002 -0.00002 2.05362 R15 2.05520 -0.00000 0.00000 -0.00001 -0.00001 2.05519 R16 2.29285 0.00012 -0.00006 0.00010 0.00004 2.29289 R17 2.10571 -0.00027 0.00006 -0.00084 -0.00078 2.10493 A1 1.95039 0.00013 -0.00005 0.00098 0.00093 1.95132 A2 1.94968 -0.00005 -0.00002 -0.00049 -0.00051 1.94916 A3 1.93614 0.00001 0.00004 0.00001 0.00005 1.93619 A4 1.86658 -0.00004 0.00000 -0.00025 -0.00024 1.86633 A5 1.87665 -0.00008 0.00003 -0.00040 -0.00037 1.87628 A6 1.88066 0.00003 0.00001 0.00011 0.00012 1.88078 A7 2.11455 0.00017 -0.00008 0.00037 0.00028 2.11483 A8 2.10724 -0.00002 0.00012 -0.00022 -0.00010 2.10714 A9 2.06114 -0.00014 -0.00003 -0.00015 -0.00018 2.06096 A10 2.10248 0.00027 0.00011 0.00030 0.00041 2.10289 A11 2.10156 0.00019 -0.00021 0.00096 0.00074 2.10230 A12 2.07372 -0.00028 0.00022 -0.00105 -0.00084 2.07288 A13 2.10334 -0.00009 -0.00008 -0.00013 -0.00021 2.10313 A14 2.07811 0.00014 0.00011 0.00065 0.00076 2.07886 A15 2.10170 -0.00005 -0.00003 -0.00053 -0.00056 2.10115 A16 2.08457 0.00000 0.00002 0.00009 0.00011 2.08468 A17 2.09550 0.00004 -0.00004 0.00032 0.00028 2.09578 A18 2.10311 -0.00005 0.00002 -0.00041 -0.00039 2.10272 A19 2.09566 0.00002 0.00000 -0.00005 -0.00005 2.09561 A20 2.09843 -0.00009 0.00002 -0.00055 -0.00053 2.09790 A21 2.08910 0.00007 -0.00002 0.00059 0.00057 2.08967 A22 2.11842 -0.00003 -0.00001 -0.00009 -0.00010 2.11832 A23 2.07725 -0.00004 0.00001 -0.00029 -0.00028 2.07697 A24 2.08750 0.00007 -0.00000 0.00038 0.00038 2.08788 A25 2.17432 -0.00003 0.00017 -0.00079 -0.00067 2.17365 A26 2.01085 0.00003 0.00003 -0.00019 -0.00020 2.01065 A27 2.09704 0.00025 0.00005 0.00100 0.00100 2.09804 D1 -1.05780 0.00003 0.00017 0.00715 0.00732 -1.05049 D2 2.10844 -0.00003 0.00007 0.00751 0.00759 2.11602 D3 1.03268 0.00004 0.00012 0.00717 0.00729 1.03997 D4 -2.08426 -0.00003 0.00002 0.00754 0.00756 -2.07671 D5 3.13133 0.00004 0.00015 0.00698 0.00713 3.13846 D6 0.01439 -0.00003 0.00005 0.00735 0.00740 0.02179 D7 3.12076 0.00074 0.00046 -0.00073 -0.00027 3.12049 D8 0.09220 -0.00111 -0.00063 -0.00284 -0.00346 0.08874 D9 -0.04485 0.00081 0.00056 -0.00109 -0.00053 -0.04538 D10 -3.07341 -0.00105 -0.00053 -0.00320 -0.00372 -3.07713 D11 -3.13055 -0.00026 -0.00017 -0.00042 -0.00059 -3.13114 D12 0.00492 -0.00017 -0.00005 -0.00167 -0.00172 0.00320 D13 0.03496 -0.00033 -0.00027 -0.00007 -0.00034 0.03462 D14 -3.11276 -0.00024 -0.00014 -0.00133 -0.00147 -3.11423 D15 0.02973 -0.00085 -0.00048 0.00008 -0.00040 0.02933 D16 -3.12125 -0.00076 -0.00039 -0.00072 -0.00112 -3.12236 D17 3.06007 0.00100 0.00056 0.00228 0.00284 3.06291 D18 -0.09091 0.00110 0.00065 0.00148 0.00213 -0.08878 D19 -2.10087 -0.00512 0.00106 0.00216 0.00322 -2.09765 D20 0.99304 0.00106 0.00412 0.00256 0.00668 0.99972 D21 1.15192 -0.00698 0.00000 0.00000 0.00000 1.15192 D22 -2.03736 -0.00080 0.00306 0.00040 0.00346 -2.03390 D23 -0.00328 0.00039 0.00009 0.00210 0.00219 -0.00109 D24 3.13967 0.00024 0.00005 0.00072 0.00076 3.14043 D25 -3.13536 0.00029 -0.00000 0.00291 0.00290 -3.13246 D26 0.00759 0.00015 -0.00005 0.00153 0.00148 0.00907 D27 -0.00692 0.00010 0.00021 -0.00323 -0.00302 -0.00995 D28 3.13624 -0.00005 -0.00004 0.00071 0.00067 3.13691 D29 3.13331 0.00025 0.00025 -0.00185 -0.00159 3.13171 D30 -0.00672 0.00010 0.00000 0.00210 0.00210 -0.00462 D31 -0.00944 -0.00013 -0.00012 0.00224 0.00212 -0.00732 D32 3.13831 -0.00022 -0.00025 0.00351 0.00326 3.14158 D33 3.13059 0.00002 0.00013 -0.00168 -0.00155 3.12904 D34 -0.00484 -0.00007 0.00001 -0.00042 -0.00041 -0.00525 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011990 0.001800 NO RMS Displacement 0.002928 0.001200 NO Predicted change in Energy=-2.356728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036336 -0.092045 0.016721 2 6 0 -0.005959 -0.041918 1.527769 3 6 0 1.179852 -0.023053 2.290994 4 6 0 1.124289 0.048832 3.687630 5 6 0 -0.104205 0.067672 4.346997 6 6 0 -1.282303 0.015544 3.602984 7 6 0 -1.227384 -0.042861 2.208921 8 1 0 -2.150742 -0.083311 1.635720 9 1 0 -2.246395 0.025105 4.104402 10 1 0 -0.139345 0.122494 5.431397 11 1 0 2.051972 0.080247 4.252697 12 6 0 2.514270 0.062012 1.617707 13 8 0 3.391133 -0.770278 1.720741 14 1 0 2.655007 0.945131 0.953609 15 1 0 0.559038 0.776176 -0.405602 16 1 0 0.558643 -0.986062 -0.344468 17 1 0 -0.974078 -0.103684 -0.402436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512471 0.000000 3 C 2.546508 1.410325 0.000000 4 C 3.831327 2.439406 1.399589 0.000000 5 C 4.335499 2.823068 2.425734 1.394388 0.000000 6 C 3.822521 2.436980 2.790164 2.408311 1.394342 7 C 2.530840 1.398516 2.408717 2.779453 2.417668 8 H 2.721130 2.147897 3.394978 3.866992 3.400314 9 H 4.683345 3.415126 3.876846 3.396436 2.156303 10 H 5.421772 3.909366 3.409340 2.154744 1.086353 11 H 4.694248 3.416905 2.149312 1.086684 2.158275 12 C 2.954157 2.523974 1.497071 2.493352 3.782257 13 O 3.823394 3.479653 2.402769 3.110977 4.451603 14 H 2.968321 2.895629 2.214060 3.259037 4.460748 15 H 1.097899 2.174034 2.880244 4.195604 4.850677 16 H 1.096598 2.171510 2.873838 4.201045 4.853820 17 H 1.093968 2.160268 3.449707 4.599462 4.831476 6 7 8 9 10 6 C 0.000000 7 C 1.396366 0.000000 8 H 2.152692 1.087559 0.000000 9 H 1.086731 2.153103 2.472912 0.000000 10 H 2.158909 3.405221 4.300609 2.491999 0.000000 11 H 3.397603 3.866052 4.953598 4.301278 2.488572 12 C 4.284559 3.789526 4.667310 5.371121 4.646457 13 O 5.099153 4.700868 5.584938 6.172212 5.199066 14 H 4.835880 4.198202 4.961673 5.898957 5.341884 15 H 4.476367 3.270758 3.499804 5.364206 5.914863 16 H 4.469303 3.255659 3.475179 5.355664 5.922559 17 H 4.019030 2.624318 2.353515 4.684759 5.897588 11 12 13 14 15 11 H 0.000000 12 C 2.675299 0.000000 13 O 2.987900 1.213347 0.000000 14 H 3.463475 1.113882 2.018168 0.000000 15 H 4.940943 2.902885 3.864404 2.503814 0.000000 16 H 4.949846 2.961937 3.512072 3.131973 1.763299 17 H 5.555274 4.034477 4.899724 4.013618 1.767657 16 17 16 H 0.000000 17 H 1.769516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6048894 1.4950929 0.9797882 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7596668259 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000374 -0.000751 -0.000174 Rot= 1.000000 0.000049 -0.000004 -0.000006 Ang= 0.01 deg. 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) = -384.878251588 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033279 -0.000006345 0.000024209 2 6 0.000076813 -0.000014126 0.000019697 3 6 0.000248635 0.008729801 0.001772612 4 6 0.000511255 -0.005058245 0.000293319 5 6 0.000048541 -0.000041650 0.000030938 6 6 -0.000021162 0.000046018 -0.000060696 7 6 -0.000040383 0.000001670 0.000053546 8 1 0.000012725 -0.000010867 -0.000013397 9 1 0.000011073 -0.000008403 0.000010364 10 1 -0.000010777 0.000004918 -0.000002743 11 1 -0.000008219 -0.000001104 0.000015426 12 6 -0.003117694 -0.006637554 -0.007131811 13 8 0.002304635 0.003021357 0.004988629 14 1 0.000008442 -0.000032845 0.000028974 15 1 -0.000000557 -0.000000807 -0.000012797 16 1 0.000003378 0.000002101 -0.000008414 17 1 0.000006574 0.000006082 -0.000007857 ------------------------------------------------------------------- Cartesian Forces: Max 0.008729801 RMS 0.002211115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006822758 RMS 0.001018156 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 12 out of 61 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 DE= -2.50D-06 DEPred=-2.36D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.0488D-01 6.6945D-02 Trust test= 1.06D+00 RLast= 2.23D-02 DXMaxT set to 4.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00117 0.01323 0.01832 0.02062 0.02124 Eigenvalues --- 0.02134 0.02156 0.02262 0.02382 0.02729 Eigenvalues --- 0.04417 0.06986 0.07074 0.14661 0.14947 Eigenvalues --- 0.15815 0.16019 0.16046 0.16108 0.16310 Eigenvalues --- 0.16753 0.21994 0.22631 0.22997 0.23783 Eigenvalues --- 0.25107 0.26751 0.32026 0.33007 0.33606 Eigenvalues --- 0.34027 0.34222 0.34609 0.35161 0.35183 Eigenvalues --- 0.35264 0.35617 0.41638 0.43385 0.44443 Eigenvalues --- 0.46901 0.47496 0.49458 0.911021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.24891377D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13753 -0.13753 Iteration 1 RMS(Cart)= 0.00064773 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85816 0.00000 -0.00002 -0.00002 -0.00004 2.85812 R2 2.07473 0.00000 -0.00000 0.00002 0.00001 2.07474 R3 2.07227 0.00000 0.00003 -0.00000 0.00003 2.07230 R4 2.06730 -0.00000 -0.00000 -0.00001 -0.00001 2.06729 R5 2.66513 -0.00008 -0.00002 -0.00014 -0.00016 2.66497 R6 2.64281 0.00003 0.00005 0.00006 0.00012 2.64293 R7 2.64484 -0.00001 -0.00006 0.00011 0.00005 2.64489 R8 2.82905 0.00003 0.00010 0.00006 0.00016 2.82921 R9 2.63501 -0.00002 -0.00000 -0.00004 -0.00004 2.63497 R10 2.05354 0.00000 0.00000 -0.00001 -0.00000 2.05353 R11 2.63492 0.00006 0.00003 0.00005 0.00009 2.63501 R12 2.05291 -0.00000 0.00000 -0.00001 -0.00000 2.05291 R13 2.63875 0.00001 -0.00000 -0.00009 -0.00009 2.63866 R14 2.05362 -0.00001 -0.00000 -0.00001 -0.00001 2.05361 R15 2.05519 -0.00000 -0.00000 -0.00001 -0.00001 2.05518 R16 2.29289 0.00002 0.00001 0.00002 0.00002 2.29292 R17 2.10493 -0.00004 -0.00011 -0.00007 -0.00018 2.10476 A1 1.95132 0.00001 0.00013 -0.00002 0.00011 1.95143 A2 1.94916 0.00001 -0.00007 0.00011 0.00004 1.94920 A3 1.93619 0.00001 0.00001 0.00003 0.00003 1.93622 A4 1.86633 -0.00001 -0.00003 -0.00007 -0.00011 1.86623 A5 1.87628 -0.00001 -0.00005 -0.00003 -0.00008 1.87620 A6 1.88078 -0.00001 0.00002 -0.00003 -0.00001 1.88077 A7 2.11483 0.00009 0.00004 0.00014 0.00018 2.11501 A8 2.10714 0.00001 -0.00001 -0.00011 -0.00012 2.10702 A9 2.06096 -0.00010 -0.00003 -0.00003 -0.00006 2.06090 A10 2.10289 0.00019 0.00006 0.00004 0.00010 2.10298 A11 2.10230 0.00010 0.00010 0.00033 0.00043 2.10273 A12 2.07288 -0.00012 -0.00012 -0.00038 -0.00049 2.07239 A13 2.10313 -0.00009 -0.00003 -0.00001 -0.00003 2.10309 A14 2.07886 0.00007 0.00010 0.00005 0.00015 2.07902 A15 2.10115 0.00003 -0.00008 -0.00004 -0.00012 2.10103 A16 2.08468 -0.00002 0.00002 -0.00005 -0.00003 2.08465 A17 2.09578 0.00002 0.00004 0.00010 0.00013 2.09592 A18 2.10272 -0.00000 -0.00005 -0.00005 -0.00010 2.10262 A19 2.09561 0.00004 -0.00001 0.00003 0.00002 2.09563 A20 2.09790 -0.00003 -0.00007 -0.00009 -0.00016 2.09774 A21 2.08967 -0.00001 0.00008 0.00006 0.00014 2.08980 A22 2.11832 -0.00000 -0.00001 0.00002 0.00001 2.11833 A23 2.07697 -0.00002 -0.00004 -0.00011 -0.00015 2.07681 A24 2.08788 0.00002 0.00005 0.00009 0.00014 2.08802 A25 2.17365 0.00002 -0.00009 -0.00026 -0.00035 2.17331 A26 2.01065 0.00012 -0.00003 0.00031 0.00028 2.01093 A27 2.09804 0.00009 0.00014 -0.00006 0.00008 2.09812 D1 -1.05049 0.00003 0.00101 0.00044 0.00145 -1.04904 D2 2.11602 -0.00003 0.00104 0.00041 0.00146 2.11748 D3 1.03997 0.00003 0.00100 0.00041 0.00142 1.04139 D4 -2.07671 -0.00003 0.00104 0.00039 0.00142 -2.07528 D5 3.13846 0.00004 0.00098 0.00047 0.00145 3.13992 D6 0.02179 -0.00003 0.00102 0.00044 0.00146 0.02325 D7 3.12049 0.00076 -0.00004 0.00031 0.00027 3.12076 D8 0.08874 -0.00105 -0.00048 0.00043 -0.00005 0.08869 D9 -0.04538 0.00083 -0.00007 0.00034 0.00026 -0.04512 D10 -3.07713 -0.00099 -0.00051 0.00046 -0.00005 -3.07719 D11 -3.13114 -0.00026 -0.00008 0.00004 -0.00004 -3.13118 D12 0.00320 -0.00014 -0.00024 0.00031 0.00007 0.00327 D13 0.03462 -0.00032 -0.00005 0.00001 -0.00003 0.03458 D14 -3.11423 -0.00021 -0.00020 0.00028 0.00007 -3.11416 D15 0.02933 -0.00085 -0.00006 -0.00007 -0.00012 0.02920 D16 -3.12236 -0.00073 -0.00015 -0.00005 -0.00020 -3.12256 D17 3.06291 0.00095 0.00039 -0.00014 0.00025 3.06315 D18 -0.08878 0.00107 0.00029 -0.00012 0.00017 -0.08861 D19 -2.09765 -0.00502 0.00044 -0.00010 0.00035 -2.09730 D20 0.99972 0.00091 0.00092 -0.00024 0.00068 1.00040 D21 1.15192 -0.00682 0.00000 0.00000 -0.00000 1.15192 D22 -2.03390 -0.00090 0.00048 -0.00015 0.00033 -2.03357 D23 -0.00109 0.00033 0.00030 -0.00055 -0.00025 -0.00134 D24 3.14043 0.00023 0.00010 0.00000 0.00011 3.14054 D25 -3.13246 0.00022 0.00040 -0.00057 -0.00017 -3.13264 D26 0.00907 0.00011 0.00020 -0.00002 0.00018 0.00925 D27 -0.00995 0.00018 -0.00042 0.00090 0.00048 -0.00946 D28 3.13691 -0.00006 0.00009 -0.00011 -0.00002 3.13689 D29 3.13171 0.00029 -0.00022 0.00034 0.00013 3.13184 D30 -0.00462 0.00004 0.00029 -0.00066 -0.00037 -0.00499 D31 -0.00732 -0.00018 0.00029 -0.00064 -0.00034 -0.00766 D32 3.14158 -0.00030 0.00045 -0.00090 -0.00045 3.14113 D33 3.12904 0.00006 -0.00021 0.00037 0.00015 3.12919 D34 -0.00525 -0.00006 -0.00006 0.00010 0.00005 -0.00521 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002879 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-1.294140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035996 -0.092169 0.016585 2 6 0 -0.005992 -0.041877 1.527616 3 6 0 1.179764 -0.022731 2.290761 4 6 0 1.124357 0.048977 3.687441 5 6 0 -0.104064 0.067510 4.346907 6 6 0 -1.282237 0.015553 3.602915 7 6 0 -1.227413 -0.042952 2.208901 8 1 0 -2.150718 -0.083693 1.635647 9 1 0 -2.246215 0.024869 4.104541 10 1 0 -0.139266 0.122290 5.431306 11 1 0 2.052013 0.080429 4.252545 12 6 0 2.514517 0.062409 1.617963 13 8 0 3.391075 -0.770165 1.721442 14 1 0 2.655938 0.945642 0.954319 15 1 0 0.559733 0.775309 -0.406001 16 1 0 0.557119 -0.986869 -0.344665 17 1 0 -0.974479 -0.102533 -0.402440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512450 0.000000 3 C 2.546547 1.410239 0.000000 4 C 3.831401 2.439424 1.399617 0.000000 5 C 4.335528 2.823116 2.425715 1.394366 0.000000 6 C 3.822447 2.436999 2.790101 2.408309 1.394387 7 C 2.530785 1.398578 2.408654 2.779452 2.417682 8 H 2.720873 2.147852 3.394849 3.866986 3.400380 9 H 4.683328 3.415201 3.876777 3.396367 2.156240 10 H 5.421799 3.909412 3.409383 2.154804 1.086352 11 H 4.694408 3.416955 2.149431 1.086682 2.158180 12 C 2.954890 2.524283 1.497154 2.493084 3.782080 13 O 3.823973 3.479660 2.402639 3.110330 4.450928 14 H 2.969932 2.896504 2.214253 3.258790 4.460761 15 H 1.097906 2.174100 2.879901 4.195549 4.850952 16 H 1.096612 2.171530 2.874495 4.201502 4.853836 17 H 1.093961 2.160269 3.449705 4.599478 4.831442 6 7 8 9 10 6 C 0.000000 7 C 1.396318 0.000000 8 H 2.152732 1.087553 0.000000 9 H 1.086724 2.153139 2.473124 0.000000 10 H 2.158885 3.405181 4.300627 2.491793 0.000000 11 H 3.397565 3.866050 4.953588 4.301135 2.488560 12 C 4.284574 3.789769 4.667556 5.371131 4.646260 13 O 5.098738 4.700732 5.584807 6.171732 5.198352 14 H 4.836254 4.199014 4.962629 5.899393 5.341768 15 H 4.476772 3.271262 3.500393 5.364838 5.915165 16 H 4.468945 3.255186 3.474154 5.355159 5.922586 17 H 4.018897 2.624238 2.353230 4.684700 5.897517 11 12 13 14 15 11 H 0.000000 12 C 2.674931 0.000000 13 O 2.987152 1.213359 0.000000 14 H 3.462891 1.113788 2.018143 0.000000 15 H 4.940830 2.902729 3.864065 2.504707 0.000000 16 H 4.950573 2.963832 3.513839 3.134804 1.763247 17 H 5.555359 4.035137 4.900476 4.014897 1.767605 16 17 16 H 0.000000 17 H 1.769515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6043703 1.4952733 0.9798133 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7581751394 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000139 -0.000071 0.000004 Rot= 1.000000 0.000013 0.000018 -0.000026 Ang= 0.00 deg. 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) = -384.878251743 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001901 -0.000001089 -0.000000482 2 6 0.000014636 -0.000000048 0.000027928 3 6 0.000351774 0.008732009 0.001795663 4 6 0.000473954 -0.005063409 0.000310693 5 6 0.000013015 -0.000002517 0.000003567 6 6 -0.000001875 0.000001211 -0.000015496 7 6 -0.000010016 0.000003380 0.000013170 8 1 0.000000884 -0.000001465 -0.000002283 9 1 -0.000001617 -0.000000740 -0.000001764 10 1 0.000000458 0.000000186 -0.000001493 11 1 0.000001524 -0.000001789 -0.000001658 12 6 -0.003154839 -0.006709114 -0.007081880 13 8 0.002308194 0.003041174 0.004963161 14 1 0.000004987 0.000001265 -0.000004887 15 1 0.000000139 -0.000000429 0.000000281 16 1 0.000000155 0.000001065 -0.000000072 17 1 0.000000528 0.000000310 -0.000004447 ------------------------------------------------------------------- Cartesian Forces: Max 0.008732009 RMS 0.002213528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006812425 RMS 0.001016372 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 12 out of 61 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= -1.55D-07 DEPred=-1.29D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.92D-03 DXMaxT set to 4.79D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00118 0.01377 0.01836 0.02055 0.02125 Eigenvalues --- 0.02133 0.02159 0.02263 0.02404 0.02758 Eigenvalues --- 0.04327 0.06985 0.07063 0.14102 0.14977 Eigenvalues --- 0.15682 0.16041 0.16066 0.16138 0.16269 Eigenvalues --- 0.16746 0.18754 0.22045 0.23012 0.23933 Eigenvalues --- 0.24835 0.26044 0.31968 0.32956 0.33803 Eigenvalues --- 0.34114 0.34205 0.34707 0.35160 0.35186 Eigenvalues --- 0.35268 0.35609 0.41732 0.43355 0.44253 Eigenvalues --- 0.46911 0.47475 0.49531 0.911131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05033728D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21209 -0.21903 0.00694 Iteration 1 RMS(Cart)= 0.00019529 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85812 0.00000 -0.00001 0.00001 0.00000 2.85812 R2 2.07474 -0.00000 0.00000 -0.00000 0.00000 2.07474 R3 2.07230 -0.00000 0.00000 -0.00000 0.00000 2.07230 R4 2.06729 0.00000 -0.00000 0.00001 0.00000 2.06729 R5 2.66497 -0.00006 -0.00003 -0.00005 -0.00009 2.66488 R6 2.64293 0.00001 0.00002 0.00001 0.00004 2.64297 R7 2.64489 -0.00001 0.00001 0.00006 0.00007 2.64496 R8 2.82921 -0.00000 0.00003 -0.00002 0.00001 2.82922 R9 2.63497 -0.00001 -0.00001 -0.00002 -0.00003 2.63494 R10 2.05353 0.00000 -0.00000 0.00000 -0.00000 2.05353 R11 2.63501 0.00005 0.00002 0.00003 0.00004 2.63505 R12 2.05291 -0.00000 -0.00000 -0.00000 -0.00001 2.05290 R13 2.63866 0.00003 -0.00002 -0.00002 -0.00004 2.63862 R14 2.05361 0.00000 -0.00000 0.00000 0.00000 2.05361 R15 2.05518 0.00000 -0.00000 0.00000 0.00000 2.05518 R16 2.29292 0.00000 0.00000 0.00001 0.00001 2.29293 R17 2.10476 0.00000 -0.00003 0.00002 -0.00001 2.10474 A1 1.95143 -0.00000 0.00002 -0.00001 0.00001 1.95144 A2 1.94920 -0.00000 0.00001 -0.00002 -0.00001 1.94919 A3 1.93622 0.00001 0.00001 0.00004 0.00005 1.93627 A4 1.86623 -0.00000 -0.00002 -0.00001 -0.00003 1.86620 A5 1.87620 -0.00000 -0.00001 -0.00001 -0.00002 1.87618 A6 1.88077 -0.00000 -0.00000 0.00000 -0.00000 1.88077 A7 2.11501 0.00005 0.00004 -0.00003 0.00001 2.11502 A8 2.10702 0.00004 -0.00003 0.00001 -0.00001 2.10700 A9 2.06090 -0.00008 -0.00001 0.00002 0.00001 2.06091 A10 2.10298 0.00018 0.00002 -0.00000 0.00001 2.10300 A11 2.10273 0.00004 0.00009 0.00017 0.00025 2.10299 A12 2.07239 -0.00005 -0.00010 -0.00018 -0.00028 2.07211 A13 2.10309 -0.00009 -0.00001 -0.00001 -0.00001 2.10308 A14 2.07902 0.00004 0.00003 -0.00003 0.00000 2.07902 A15 2.10103 0.00005 -0.00002 0.00003 0.00001 2.10104 A16 2.08465 -0.00001 -0.00001 -0.00000 -0.00001 2.08464 A17 2.09592 0.00000 0.00003 -0.00001 0.00002 2.09594 A18 2.10262 0.00001 -0.00002 0.00001 -0.00001 2.10261 A19 2.09563 0.00004 0.00001 0.00001 0.00001 2.09564 A20 2.09774 -0.00002 -0.00003 0.00002 -0.00001 2.09773 A21 2.08980 -0.00002 0.00003 -0.00003 -0.00000 2.08980 A22 2.11833 -0.00000 0.00000 -0.00001 -0.00001 2.11832 A23 2.07681 -0.00000 -0.00003 -0.00000 -0.00003 2.07678 A24 2.08802 0.00001 0.00003 0.00001 0.00004 2.08806 A25 2.17331 0.00007 -0.00007 -0.00001 -0.00008 2.17323 A26 2.01093 0.00008 0.00006 0.00003 0.00009 2.01102 A27 2.09812 0.00007 0.00001 -0.00002 -0.00001 2.09811 D1 -1.04904 0.00003 0.00026 0.00006 0.00032 -1.04872 D2 2.11748 -0.00003 0.00026 0.00006 0.00031 2.11779 D3 1.04139 0.00003 0.00025 0.00003 0.00028 1.04167 D4 -2.07528 -0.00003 0.00025 0.00002 0.00027 -2.07501 D5 3.13992 0.00003 0.00026 0.00005 0.00031 3.14022 D6 0.02325 -0.00003 0.00026 0.00004 0.00030 0.02355 D7 3.12076 0.00076 0.00006 -0.00009 -0.00003 3.12073 D8 0.08869 -0.00106 0.00001 0.00013 0.00014 0.08883 D9 -0.04512 0.00082 0.00006 -0.00008 -0.00002 -0.04514 D10 -3.07719 -0.00099 0.00001 0.00013 0.00015 -3.07704 D11 -3.13118 -0.00026 -0.00000 0.00001 0.00000 -3.13118 D12 0.00327 -0.00014 0.00003 0.00001 0.00003 0.00330 D13 0.03458 -0.00032 -0.00000 -0.00000 -0.00000 0.03458 D14 -3.11416 -0.00021 0.00003 -0.00000 0.00003 -3.11413 D15 0.02920 -0.00085 -0.00002 0.00008 0.00005 0.02926 D16 -3.12256 -0.00073 -0.00003 0.00002 -0.00001 -3.12257 D17 3.06315 0.00095 0.00003 -0.00012 -0.00008 3.06307 D18 -0.08861 0.00106 0.00002 -0.00017 -0.00015 -0.08876 D19 -2.09730 -0.00501 0.00005 -0.00021 -0.00015 -2.09746 D20 1.00040 0.00090 0.00010 -0.00023 -0.00013 1.00026 D21 1.15192 -0.00681 -0.00000 0.00000 -0.00000 1.15192 D22 -2.03357 -0.00090 0.00005 -0.00003 0.00002 -2.03355 D23 -0.00134 0.00034 -0.00007 0.00002 -0.00005 -0.00139 D24 3.14054 0.00023 0.00002 -0.00002 -0.00000 3.14053 D25 -3.13264 0.00022 -0.00006 0.00007 0.00001 -3.13262 D26 0.00925 0.00011 0.00003 0.00003 0.00006 0.00931 D27 -0.00946 0.00017 0.00012 -0.00010 0.00002 -0.00944 D28 3.13689 -0.00006 -0.00001 0.00002 0.00001 3.13690 D29 3.13184 0.00028 0.00004 -0.00006 -0.00003 3.13181 D30 -0.00499 0.00005 -0.00009 0.00006 -0.00003 -0.00503 D31 -0.00766 -0.00017 -0.00009 0.00009 0.00001 -0.00765 D32 3.14113 -0.00029 -0.00012 0.00009 -0.00002 3.14110 D33 3.12919 0.00005 0.00004 -0.00003 0.00001 3.12921 D34 -0.00521 -0.00006 0.00001 -0.00003 -0.00002 -0.00522 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.165956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5125 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4102 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3996 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4972 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2134 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1138 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8088 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6809 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9374 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.927 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4986 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.7603 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1812 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7231 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0809 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4921 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 120.4776 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7391 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4984 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.1189 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.38 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4418 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0872 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.471 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0707 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1917 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.737 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3712 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9926 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6349 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5213 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.2177 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.2134 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -60.1053 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.3228 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.6671 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.9048 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.904 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.3321 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.8065 -DE/DX = 0.0008 ! ! D8 D(1,2,3,12) 5.0817 -DE/DX = -0.0011 ! ! D9 D(7,2,3,4) -2.585 -DE/DX = 0.0008 ! ! D10 D(7,2,3,12) -176.3098 -DE/DX = -0.001 ! ! D11 D(1,2,7,6) -179.4033 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.1872 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.9815 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.428 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.6733 -DE/DX = -0.0008 ! ! D16 D(2,3,4,11) -178.9096 -DE/DX = -0.0007 ! ! D17 D(12,3,4,5) 175.5058 -DE/DX = 0.0009 ! ! D18 D(12,3,4,11) -5.077 -DE/DX = 0.0011 ! ! D19 D(2,3,12,13) -120.1666 -DE/DX = -0.005 ! ! D20 D(2,3,12,14) 57.3184 -DE/DX = 0.0009 ! ! D21 D(4,3,12,13) 65.9999 -DE/DX = -0.0068 ! ! D22 D(4,3,12,14) -116.515 -DE/DX = -0.0009 ! ! D23 D(3,4,5,6) -0.077 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) 179.9395 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.4868 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.5297 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.5422 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.7305 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.4412 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.286 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.4388 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.9733 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.2896 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.2983 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00997993 RMS(Int)= 0.00772482 Iteration 2 RMS(Cart)= 0.00020293 RMS(Int)= 0.00772185 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772185 Iteration 1 RMS(Cart)= 0.00426826 RMS(Int)= 0.00327685 Iteration 2 RMS(Cart)= 0.00181871 RMS(Int)= 0.00365519 Iteration 3 RMS(Cart)= 0.00077347 RMS(Int)= 0.00400761 Iteration 4 RMS(Cart)= 0.00032869 RMS(Int)= 0.00418258 Iteration 5 RMS(Cart)= 0.00013964 RMS(Int)= 0.00426077 Iteration 6 RMS(Cart)= 0.00005932 RMS(Int)= 0.00429464 Iteration 7 RMS(Cart)= 0.00002519 RMS(Int)= 0.00430914 Iteration 8 RMS(Cart)= 0.00001070 RMS(Int)= 0.00431532 Iteration 9 RMS(Cart)= 0.00000455 RMS(Int)= 0.00431794 Iteration 10 RMS(Cart)= 0.00000193 RMS(Int)= 0.00431906 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00431953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043345 -0.094040 0.020714 2 6 0 -0.001754 -0.046370 1.531743 3 6 0 1.183296 -0.031783 2.296669 4 6 0 1.122239 0.051751 3.692845 5 6 0 -0.107771 0.070959 4.349275 6 6 0 -1.283889 0.014176 3.603016 7 6 0 -1.225087 -0.046656 2.209631 8 1 0 -2.146785 -0.086995 1.633768 9 1 0 -2.249166 0.024832 4.102115 10 1 0 -0.145633 0.131681 5.433267 11 1 0 2.048050 0.090135 4.260545 12 6 0 2.518469 0.072186 1.627329 13 8 0 3.369668 -0.792263 1.658199 14 1 0 2.648196 0.960005 0.967424 15 1 0 0.570128 0.772899 -0.399187 16 1 0 0.563061 -0.989358 -0.341035 17 1 0 -0.966235 -0.101159 -0.400537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512453 0.000000 3 C 2.546239 1.410556 0.000000 4 C 3.830120 2.437899 1.400005 0.000000 5 C 4.334340 2.821967 2.427056 1.394344 0.000000 6 C 3.821798 2.436741 2.792070 2.408098 1.394052 7 C 2.530321 1.398598 2.410001 2.778408 2.416672 8 H 2.720048 2.147841 3.395869 3.865950 3.399486 9 H 4.682687 3.415075 3.878740 3.396262 2.156104 10 H 5.420552 3.908234 3.410427 2.154752 1.086350 11 H 4.693499 3.415654 2.149296 1.086683 2.157731 12 C 2.955517 2.524820 1.497169 2.493238 3.782345 13 O 3.772704 3.455261 2.401291 3.146916 4.481030 14 H 2.965218 2.890238 2.212796 3.252904 4.452266 15 H 1.097907 2.174107 2.879432 4.191612 4.847697 16 H 1.096614 2.171529 2.873869 4.203424 4.855234 17 H 1.093962 2.160308 3.449669 4.597922 4.829835 6 7 8 9 10 6 C 0.000000 7 C 1.395951 0.000000 8 H 2.152385 1.087553 0.000000 9 H 1.086725 2.152984 2.472998 0.000000 10 H 2.158530 3.404240 4.299839 2.491632 0.000000 11 H 3.397047 3.865021 4.952572 4.300631 2.487819 12 C 4.285397 3.790437 4.667974 5.371885 4.646089 13 O 5.107665 4.687407 5.561408 6.181558 5.240434 14 H 4.827238 4.190318 4.952985 5.889395 5.332480 15 H 4.475563 3.271147 3.500563 5.363743 5.911090 16 H 4.469210 3.254544 3.472373 5.355257 5.924654 17 H 4.017790 2.623538 2.352084 4.683552 5.895835 11 12 13 14 15 11 H 0.000000 12 C 2.674967 0.000000 13 O 3.049181 1.213575 0.000000 14 H 3.458539 1.113788 2.016962 0.000000 15 H 4.935942 2.897205 3.810511 2.494193 0.000000 16 H 4.954294 2.970681 3.451495 3.140042 1.763230 17 H 5.554115 4.035523 4.849337 4.007679 1.767594 16 17 16 H 0.000000 17 H 1.769516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6257210 1.4879450 0.9811863 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8090193346 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.016921 0.004499 -0.003820 Rot= 0.999997 -0.000780 -0.001751 0.001262 Ang= -0.26 deg. 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) = -384.876706087 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058207 -0.000121397 -0.000044753 2 6 0.000626957 -0.000802219 -0.000705916 3 6 0.000101756 0.012267957 0.005439064 4 6 0.000490050 -0.005491685 0.000039322 5 6 0.000054292 -0.000162001 0.000270074 6 6 -0.000149943 0.000155239 0.000149260 7 6 0.000177183 -0.000115477 0.000012565 8 1 0.000060505 0.000005202 -0.000060758 9 1 0.000003146 -0.000021503 0.000002263 10 1 0.000009996 -0.000024318 0.000015904 11 1 -0.000013029 0.000011658 0.000207010 12 6 -0.006884570 -0.012137313 -0.015497351 13 8 0.003957753 0.004403312 0.007411029 14 1 0.001547431 0.001937835 0.002757887 15 1 0.000010570 0.000016466 -0.000041229 16 1 0.000072448 0.000046919 0.000044714 17 1 -0.000006338 0.000031323 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.015497351 RMS 0.003837237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010165060 RMS 0.001645202 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00118 0.01380 0.01836 0.02055 0.02125 Eigenvalues --- 0.02133 0.02159 0.02263 0.02404 0.02759 Eigenvalues --- 0.04370 0.06985 0.07063 0.14102 0.14977 Eigenvalues --- 0.15683 0.16041 0.16065 0.16138 0.16269 Eigenvalues --- 0.16744 0.18736 0.22046 0.23007 0.23920 Eigenvalues --- 0.24826 0.26034 0.31968 0.32956 0.33802 Eigenvalues --- 0.34114 0.34205 0.34706 0.35160 0.35186 Eigenvalues --- 0.35268 0.35609 0.41729 0.43350 0.44249 Eigenvalues --- 0.46911 0.47474 0.49530 0.911131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.42104999D-04 EMin= 1.17572482D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02106592 RMS(Int)= 0.00104001 Iteration 2 RMS(Cart)= 0.00098444 RMS(Int)= 0.00023918 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00023918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023918 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85812 0.00004 0.00000 -0.00011 -0.00011 2.85801 R2 2.07474 0.00003 0.00000 0.00021 0.00021 2.07495 R3 2.07230 -0.00002 0.00000 -0.00002 -0.00002 2.07228 R4 2.06729 0.00001 0.00000 0.00006 0.00006 2.06735 R5 2.66556 -0.00045 0.00000 -0.00234 -0.00233 2.66323 R6 2.64297 -0.00002 0.00000 0.00007 0.00007 2.64304 R7 2.64563 -0.00002 0.00000 -0.00112 -0.00111 2.64452 R8 2.82924 0.00075 0.00000 0.00454 0.00454 2.83378 R9 2.63493 0.00007 0.00000 0.00080 0.00080 2.63573 R10 2.05353 0.00010 0.00000 0.00022 0.00022 2.05375 R11 2.63438 0.00018 0.00000 0.00041 0.00040 2.63478 R12 2.05290 0.00001 0.00000 -0.00002 -0.00002 2.05288 R13 2.63796 0.00035 0.00000 0.00035 0.00033 2.63830 R14 2.05361 -0.00000 0.00000 0.00000 0.00000 2.05361 R15 2.05518 -0.00002 0.00000 0.00006 0.00006 2.05524 R16 2.29332 -0.00017 0.00000 -0.00162 -0.00162 2.29170 R17 2.10475 0.00009 0.00000 0.00132 0.00132 2.10608 A1 1.95144 0.00004 0.00000 -0.00106 -0.00106 1.95037 A2 1.94919 -0.00006 0.00000 -0.00115 -0.00115 1.94804 A3 1.93627 0.00001 0.00000 0.00158 0.00158 1.93786 A4 1.86620 -0.00002 0.00000 -0.00028 -0.00029 1.86591 A5 1.87618 -0.00002 0.00000 0.00032 0.00033 1.87651 A6 1.88077 0.00006 0.00000 0.00063 0.00063 1.88140 A7 2.11420 0.00015 0.00000 -0.00236 -0.00237 2.11183 A8 2.10634 0.00024 0.00000 0.00322 0.00321 2.10955 A9 2.06236 -0.00040 0.00000 -0.00079 -0.00077 2.06159 A10 2.09993 0.00065 0.00000 0.00344 0.00333 2.10326 A11 2.10308 -0.00137 0.00000 -0.00355 -0.00371 2.09937 A12 2.07213 0.00100 0.00000 0.00377 0.00362 2.07575 A13 2.10457 -0.00019 0.00000 -0.00227 -0.00225 2.10233 A14 2.07823 0.00029 0.00000 0.00321 0.00320 2.08144 A15 2.10032 -0.00010 0.00000 -0.00093 -0.00094 2.09937 A16 2.08479 -0.00017 0.00000 0.00048 0.00048 2.08527 A17 2.09587 0.00008 0.00000 -0.00088 -0.00088 2.09498 A18 2.10253 0.00010 0.00000 0.00040 0.00041 2.10294 A19 2.09505 0.00002 0.00000 0.00010 0.00008 2.09514 A20 2.09801 -0.00001 0.00000 0.00034 0.00034 2.09835 A21 2.09009 -0.00001 0.00000 -0.00041 -0.00040 2.08969 A22 2.11839 0.00014 0.00000 -0.00026 -0.00027 2.11812 A23 2.07677 -0.00016 0.00000 -0.00007 -0.00006 2.07670 A24 2.08799 0.00002 0.00000 0.00035 0.00035 2.08835 A25 2.17083 0.00145 0.00000 0.00511 0.00390 2.17473 A26 2.00877 0.00029 0.00000 0.00238 0.00117 2.00994 A27 2.09575 -0.00027 0.00000 0.00316 0.00195 2.09771 D1 -1.04921 0.00001 0.00000 0.00700 0.00700 -1.04221 D2 2.11829 -0.00002 0.00000 0.00376 0.00376 2.12205 D3 1.04117 -0.00003 0.00000 0.00511 0.00512 1.04629 D4 -2.07451 -0.00006 0.00000 0.00188 0.00188 -2.07263 D5 3.13973 0.00001 0.00000 0.00622 0.00622 -3.13724 D6 0.02405 -0.00002 0.00000 0.00298 0.00298 0.02703 D7 3.10906 0.00101 0.00000 0.01279 0.01280 3.12186 D8 0.10516 -0.00146 0.00000 -0.01867 -0.01862 0.08654 D9 -0.05781 0.00105 0.00000 0.01601 0.01602 -0.04179 D10 -3.06171 -0.00142 0.00000 -0.01546 -0.01541 -3.07712 D11 -3.12718 -0.00039 0.00000 -0.00556 -0.00552 -3.13271 D12 0.00553 -0.00023 0.00000 -0.00233 -0.00231 0.00322 D13 0.03957 -0.00043 0.00000 -0.00867 -0.00865 0.03092 D14 -3.11091 -0.00027 0.00000 -0.00544 -0.00543 -3.11634 D15 0.04225 -0.00103 0.00000 -0.01370 -0.01372 0.02853 D16 -3.11139 -0.00092 0.00000 -0.01226 -0.01229 -3.12368 D17 3.04857 0.00121 0.00000 0.01664 0.01671 3.06528 D18 -0.10507 0.00132 0.00000 0.01808 0.01814 -0.08693 D19 -2.02049 -0.00776 0.00000 0.03096 0.03093 -1.98956 D20 0.98649 0.00474 0.00000 0.12219 0.12220 1.10869 D21 1.25663 -0.01017 0.00000 0.00000 0.00000 1.25663 D22 -2.01957 0.00234 0.00000 0.09124 0.09128 -1.92829 D23 -0.00662 0.00036 0.00000 0.00352 0.00352 -0.00310 D24 3.13703 0.00026 0.00000 0.00172 0.00171 3.13874 D25 -3.13602 0.00025 0.00000 0.00203 0.00205 -3.13397 D26 0.00764 0.00014 0.00000 0.00023 0.00024 0.00787 D27 -0.01205 0.00028 0.00000 0.00406 0.00404 -0.00801 D28 3.13783 -0.00006 0.00000 -0.00022 -0.00022 3.13761 D29 3.12747 0.00039 0.00000 0.00587 0.00587 3.13334 D30 -0.00584 0.00005 0.00000 0.00160 0.00160 -0.00423 D31 -0.00496 -0.00025 0.00000 -0.00138 -0.00138 -0.00634 D32 -3.13762 -0.00041 0.00000 -0.00462 -0.00461 3.14096 D33 3.12838 0.00009 0.00000 0.00288 0.00287 3.13125 D34 -0.00427 -0.00007 0.00000 -0.00037 -0.00036 -0.00463 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.118607 0.001800 NO RMS Displacement 0.021101 0.001200 NO Predicted change in Energy=-3.813888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040368 -0.101615 0.018868 2 6 0 -0.006613 -0.045437 1.529487 3 6 0 1.178294 -0.018878 2.292036 4 6 0 1.123000 0.056870 3.688310 5 6 0 -0.106170 0.072935 4.347296 6 6 0 -1.284155 0.016598 3.603556 7 6 0 -1.228576 -0.045574 2.209922 8 1 0 -2.151369 -0.089909 1.636048 9 1 0 -2.248431 0.024625 4.104633 10 1 0 -0.141081 0.129205 5.431615 11 1 0 2.049415 0.093077 4.255387 12 6 0 2.512725 0.065914 1.613202 13 8 0 3.351142 -0.810122 1.630592 14 1 0 2.689324 0.999182 1.030188 15 1 0 0.568397 0.763166 -0.404195 16 1 0 0.561904 -0.998625 -0.335970 17 1 0 -0.968044 -0.111412 -0.405194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512393 0.000000 3 C 2.543425 1.409323 0.000000 4 C 3.829100 2.438649 1.399420 0.000000 5 C 4.334423 2.822050 2.425360 1.394768 0.000000 6 C 3.823391 2.436744 2.790161 2.408983 1.394263 7 C 2.532602 1.398636 2.408418 2.779574 2.417066 8 H 2.723806 2.147862 3.394410 3.867145 3.400033 9 H 4.684871 3.414972 3.876835 3.397192 2.156503 10 H 5.420704 3.908348 3.408759 2.154587 1.086339 11 H 4.692789 3.417158 2.150845 1.086800 2.157638 12 C 2.946611 2.523187 1.499570 2.497497 3.786017 13 O 3.749781 3.445212 2.405170 3.154441 4.484782 14 H 3.041627 2.934043 2.216285 3.225978 4.435755 15 H 1.098018 2.173385 2.872844 4.189873 4.848518 16 H 1.096602 2.170647 2.871630 4.198062 4.850520 17 H 1.093992 2.161410 3.448243 4.599734 4.833525 6 7 8 9 10 6 C 0.000000 7 C 1.396127 0.000000 8 H 2.152787 1.087587 0.000000 9 H 1.086725 2.152897 2.473146 0.000000 10 H 2.158957 3.404776 4.300651 2.492537 0.000000 11 H 3.397561 3.866313 4.953888 4.301035 2.486582 12 C 4.287218 3.790229 4.666752 5.373783 4.650480 13 O 5.105098 4.679099 5.549447 6.178422 5.246497 14 H 4.834897 4.222940 4.998549 5.897746 5.304773 15 H 4.477877 3.273649 3.505347 5.367448 5.912863 16 H 4.467491 3.255102 3.475121 5.353876 5.918718 17 H 4.023231 2.628886 2.359531 4.690036 5.900009 11 12 13 14 15 11 H 0.000000 12 C 2.682636 0.000000 13 O 3.065911 1.212718 0.000000 14 H 3.410633 1.114487 2.017937 0.000000 15 H 4.934992 2.887294 3.789362 2.571283 0.000000 16 H 4.948239 2.956048 3.418003 3.222350 1.763123 17 H 5.555888 4.027545 4.825763 4.082901 1.767919 16 17 16 H 0.000000 17 H 1.769938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6318532 1.4862292 0.9825986 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8192051350 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.018667 -0.002118 -0.006548 Rot= 0.999998 0.000353 -0.001442 0.001247 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.877095986 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032809 0.000020200 0.000001340 2 6 -0.000039029 -0.000176396 -0.000230281 3 6 0.000483551 0.007930007 0.002192170 4 6 0.000408223 -0.004544925 0.000050042 5 6 0.000059225 -0.000024809 -0.000014363 6 6 -0.000044863 -0.000004103 0.000016965 7 6 -0.000008958 -0.000062076 -0.000043295 8 1 0.000016270 0.000020461 -0.000001988 9 1 0.000038872 0.000009969 0.000045150 10 1 -0.000035807 -0.000004920 0.000017679 11 1 -0.000014605 0.000030120 0.000028473 12 6 -0.003029724 -0.005252115 -0.006926812 13 8 0.002207739 0.002121010 0.004624543 14 1 0.000015430 -0.000067046 0.000235042 15 1 -0.000024624 0.000003411 -0.000035022 16 1 -0.000005009 -0.000013453 0.000004595 17 1 0.000006120 0.000014665 0.000035761 ------------------------------------------------------------------- Cartesian Forces: Max 0.007930007 RMS 0.002002082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006074038 RMS 0.000908178 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-04 DEPred=-3.81D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.0488D-01 4.9011D-01 Trust test= 1.02D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.01317 0.01832 0.02059 0.02125 Eigenvalues --- 0.02133 0.02160 0.02263 0.02407 0.02759 Eigenvalues --- 0.04377 0.06995 0.07056 0.14114 0.14978 Eigenvalues --- 0.15686 0.16041 0.16066 0.16145 0.16268 Eigenvalues --- 0.16753 0.18753 0.22046 0.23011 0.23965 Eigenvalues --- 0.24833 0.26042 0.31974 0.32957 0.33791 Eigenvalues --- 0.34109 0.34205 0.34694 0.35160 0.35185 Eigenvalues --- 0.35267 0.35605 0.41730 0.43401 0.44258 Eigenvalues --- 0.46910 0.47475 0.49561 0.911171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.73089432D-06 EMin= 1.17551391D-03 Quartic linear search produced a step of 0.06198. Iteration 1 RMS(Cart)= 0.00342569 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85801 -0.00001 -0.00001 -0.00009 -0.00009 2.85791 R2 2.07495 0.00000 0.00001 -0.00005 -0.00004 2.07492 R3 2.07228 0.00001 -0.00000 0.00008 0.00008 2.07236 R4 2.06735 -0.00002 0.00000 -0.00006 -0.00005 2.06729 R5 2.66323 0.00018 -0.00014 0.00033 0.00019 2.66342 R6 2.64304 0.00002 0.00000 0.00020 0.00020 2.64324 R7 2.64452 -0.00020 -0.00007 -0.00028 -0.00034 2.64418 R8 2.83378 0.00004 0.00028 0.00003 0.00032 2.83409 R9 2.63573 -0.00003 0.00005 -0.00013 -0.00008 2.63565 R10 2.05375 0.00000 0.00001 -0.00004 -0.00002 2.05373 R11 2.63478 0.00001 0.00002 -0.00001 0.00001 2.63479 R12 2.05288 0.00002 -0.00000 0.00006 0.00006 2.05295 R13 2.63830 0.00008 0.00002 -0.00001 0.00001 2.63831 R14 2.05361 -0.00001 0.00000 -0.00002 -0.00002 2.05359 R15 2.05524 -0.00001 0.00000 -0.00004 -0.00004 2.05520 R16 2.29170 0.00006 -0.00010 0.00008 -0.00002 2.29169 R17 2.10608 -0.00018 0.00008 -0.00048 -0.00040 2.10567 A1 1.95037 0.00006 -0.00007 0.00057 0.00050 1.95088 A2 1.94804 -0.00001 -0.00007 -0.00009 -0.00016 1.94788 A3 1.93786 -0.00006 0.00010 -0.00052 -0.00042 1.93743 A4 1.86591 -0.00000 -0.00002 0.00013 0.00012 1.86603 A5 1.87651 -0.00001 0.00002 0.00000 0.00002 1.87653 A6 1.88140 0.00002 0.00004 -0.00009 -0.00005 1.88135 A7 2.11183 0.00022 -0.00015 0.00065 0.00050 2.11233 A8 2.10955 -0.00007 0.00020 -0.00041 -0.00021 2.10934 A9 2.06159 -0.00015 -0.00005 -0.00025 -0.00029 2.06130 A10 2.10326 0.00018 0.00021 0.00016 0.00035 2.10361 A11 2.09937 -0.00002 -0.00023 0.00049 0.00023 2.09961 A12 2.07575 -0.00000 0.00022 -0.00004 0.00016 2.07591 A13 2.10233 -0.00005 -0.00014 0.00003 -0.00011 2.10222 A14 2.08144 0.00006 0.00020 0.00005 0.00025 2.08169 A15 2.09937 -0.00001 -0.00006 -0.00008 -0.00014 2.09924 A16 2.08527 0.00001 0.00003 0.00006 0.00009 2.08535 A17 2.09498 0.00003 -0.00005 0.00031 0.00026 2.09524 A18 2.10294 -0.00004 0.00003 -0.00037 -0.00034 2.10259 A19 2.09514 0.00003 0.00001 -0.00002 -0.00001 2.09512 A20 2.09835 -0.00007 0.00002 -0.00047 -0.00045 2.09790 A21 2.08969 0.00005 -0.00002 0.00049 0.00047 2.09016 A22 2.11812 -0.00000 -0.00002 0.00007 0.00005 2.11818 A23 2.07670 -0.00001 -0.00000 -0.00012 -0.00012 2.07658 A24 2.08835 0.00001 0.00002 0.00005 0.00007 2.08842 A25 2.17473 0.00000 0.00024 -0.00079 -0.00063 2.17410 A26 2.00994 0.00007 0.00007 0.00042 0.00041 2.01035 A27 2.09771 0.00012 0.00012 0.00033 0.00037 2.09808 D1 -1.04221 0.00001 0.00043 0.00658 0.00701 -1.03520 D2 2.12205 -0.00005 0.00023 0.00677 0.00700 2.12905 D3 1.04629 0.00005 0.00032 0.00708 0.00740 1.05369 D4 -2.07263 -0.00001 0.00012 0.00727 0.00738 -2.06525 D5 -3.13724 0.00003 0.00039 0.00655 0.00694 -3.13030 D6 0.02703 -0.00003 0.00018 0.00674 0.00692 0.03395 D7 3.12186 0.00070 0.00079 0.00183 0.00263 3.12449 D8 0.08654 -0.00101 -0.00115 -0.00481 -0.00596 0.08058 D9 -0.04179 0.00075 0.00099 0.00165 0.00264 -0.03915 D10 -3.07712 -0.00096 -0.00096 -0.00499 -0.00594 -3.08306 D11 -3.13271 -0.00024 -0.00034 -0.00097 -0.00131 -3.13402 D12 0.00322 -0.00015 -0.00014 -0.00123 -0.00137 0.00185 D13 0.03092 -0.00030 -0.00054 -0.00080 -0.00134 0.02958 D14 -3.11634 -0.00020 -0.00034 -0.00106 -0.00140 -3.11774 D15 0.02853 -0.00077 -0.00085 -0.00159 -0.00245 0.02608 D16 -3.12368 -0.00066 -0.00076 -0.00105 -0.00181 -3.12549 D17 3.06528 0.00092 0.00104 0.00499 0.00603 3.07131 D18 -0.08693 0.00102 0.00112 0.00554 0.00667 -0.08027 D19 -1.98956 -0.00438 0.00192 0.00655 0.00846 -1.98110 D20 1.10869 0.00100 0.00757 0.00522 0.01280 1.12149 D21 1.25663 -0.00607 0.00000 0.00000 0.00000 1.25664 D22 -1.92829 -0.00069 0.00566 -0.00133 0.00433 -1.92396 D23 -0.00310 0.00031 0.00022 0.00065 0.00087 -0.00223 D24 3.13874 0.00020 0.00011 0.00041 0.00051 3.13925 D25 -3.13397 0.00020 0.00013 0.00010 0.00022 -3.13374 D26 0.00787 0.00010 0.00001 -0.00015 -0.00013 0.00774 D27 -0.00801 0.00016 0.00025 0.00020 0.00045 -0.00755 D28 3.13761 -0.00005 -0.00001 0.00017 0.00016 3.13776 D29 3.13334 0.00026 0.00036 0.00045 0.00081 3.13415 D30 -0.00423 0.00005 0.00010 0.00041 0.00051 -0.00372 D31 -0.00634 -0.00016 -0.00009 -0.00012 -0.00021 -0.00655 D32 3.14096 -0.00026 -0.00029 0.00014 -0.00015 3.14081 D33 3.13125 0.00004 0.00018 -0.00009 0.00009 3.13134 D34 -0.00463 -0.00005 -0.00002 0.00017 0.00015 -0.00449 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012618 0.001800 NO RMS Displacement 0.003427 0.001200 NO Predicted change in Energy=-3.110432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039754 -0.101481 0.018506 2 6 0 -0.006699 -0.044100 1.529045 3 6 0 1.178175 -0.013907 2.291697 4 6 0 1.123074 0.059748 3.687907 5 6 0 -0.106011 0.073056 4.347025 6 6 0 -1.284042 0.015007 3.603481 7 6 0 -1.228595 -0.046674 2.209814 8 1 0 -2.151351 -0.092493 1.636036 9 1 0 -2.247998 0.021059 4.105178 10 1 0 -0.141180 0.128194 5.431428 11 1 0 2.049399 0.097112 4.255034 12 6 0 2.513096 0.065935 1.612858 13 8 0 3.347042 -0.814367 1.629174 14 1 0 2.696001 1.000902 1.034939 15 1 0 0.571513 0.760416 -0.405721 16 1 0 0.556873 -1.001350 -0.335689 17 1 0 -0.968921 -0.107057 -0.404931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512343 0.000000 3 C 2.543829 1.409423 0.000000 4 C 3.829371 2.438823 1.399237 0.000000 5 C 4.334489 2.822162 2.425092 1.394728 0.000000 6 C 3.823356 2.436880 2.790005 2.409012 1.394269 7 C 2.532498 1.398744 2.408385 2.779647 2.417064 8 H 2.723496 2.147865 3.394379 3.867197 3.400041 9 H 4.685053 3.415279 3.876674 3.397020 2.156224 10 H 5.420813 3.908498 3.408636 2.154736 1.086373 11 H 4.693217 3.417381 2.150826 1.086787 2.157507 12 C 2.947440 2.523588 1.499737 2.497605 3.786218 13 O 3.747081 3.442516 2.404924 3.154123 4.483059 14 H 3.050251 2.939517 2.216545 3.224610 4.436450 15 H 1.098000 2.173682 2.871180 4.189624 4.849752 16 H 1.096645 2.170524 2.874755 4.199505 4.849905 17 H 1.093963 2.161041 3.448260 4.599521 4.833026 6 7 8 9 10 6 C 0.000000 7 C 1.396132 0.000000 8 H 2.152816 1.087566 0.000000 9 H 1.086714 2.153178 2.473640 0.000000 10 H 2.158782 3.404680 4.300522 2.491807 0.000000 11 H 3.397514 3.866374 4.953928 4.300682 2.486665 12 C 4.287591 3.790685 4.667194 5.374169 4.650863 13 O 5.102224 4.675784 5.545582 6.175193 5.245307 14 H 4.838403 4.228499 5.005363 5.901660 5.304745 15 H 4.480225 3.276097 3.508592 5.370708 5.914384 16 H 4.465312 3.252521 3.471052 5.351068 5.918005 17 H 4.022631 2.628302 2.358792 4.689727 5.899456 11 12 13 14 15 11 H 0.000000 12 C 2.682738 0.000000 13 O 3.067541 1.212710 0.000000 14 H 3.406456 1.114274 2.017962 0.000000 15 H 4.934243 2.885604 3.784746 2.578136 0.000000 16 H 4.950656 2.960193 3.417703 3.234734 1.763219 17 H 5.555827 4.028131 4.823423 4.090532 1.767894 16 17 16 H 0.000000 17 H 1.769916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6309669 1.4867403 0.9831104 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8276008492 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001580 0.000213 -0.000435 Rot= 1.000000 0.000037 -0.000091 0.000171 Ang= 0.02 deg. 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) = -384.877099378 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013801 0.000004556 -0.000000743 2 6 -0.000025016 -0.000017616 -0.000039008 3 6 0.000427957 0.007243186 0.001870639 4 6 0.000397786 -0.004350283 0.000120492 5 6 -0.000012428 0.000001961 0.000014457 6 6 -0.000004947 -0.000013149 0.000025017 7 6 0.000032472 0.000004729 -0.000046906 8 1 -0.000001902 0.000002987 -0.000002466 9 1 0.000008463 0.000000413 -0.000000093 10 1 -0.000000210 0.000001641 -0.000002778 11 1 -0.000000728 0.000009527 0.000024403 12 6 -0.002914323 -0.004887774 -0.006420258 13 8 0.002111274 0.002051352 0.004439928 14 1 0.000008136 -0.000052988 0.000020778 15 1 -0.000013416 -0.000003119 -0.000007469 16 1 0.000003315 0.000000140 0.000002920 17 1 -0.000002632 0.000004437 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.007243186 RMS 0.001864199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005796781 RMS 0.000865102 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 13 out of 61 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 DE= -3.39D-06 DEPred=-3.11D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.2426D-01 8.1890D-02 Trust test= 1.09D+00 RLast= 2.73D-02 DXMaxT set to 4.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00120 0.01201 0.01827 0.02062 0.02127 Eigenvalues --- 0.02133 0.02159 0.02263 0.02404 0.02760 Eigenvalues --- 0.04459 0.06984 0.07060 0.14100 0.14976 Eigenvalues --- 0.15674 0.16040 0.16063 0.16107 0.16247 Eigenvalues --- 0.16847 0.18736 0.22042 0.23009 0.23838 Eigenvalues --- 0.24787 0.26004 0.31986 0.32963 0.33637 Eigenvalues --- 0.34054 0.34206 0.34611 0.35161 0.35184 Eigenvalues --- 0.35267 0.35574 0.41756 0.43026 0.44210 Eigenvalues --- 0.46927 0.47458 0.49353 0.910751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.53317104D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98445 0.01555 Iteration 1 RMS(Cart)= 0.00066978 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85791 0.00000 0.00000 0.00001 0.00001 2.85792 R2 2.07492 -0.00001 0.00000 -0.00000 -0.00000 2.07492 R3 2.07236 0.00000 -0.00000 -0.00001 -0.00001 2.07234 R4 2.06729 0.00000 0.00000 0.00001 0.00001 2.06730 R5 2.66342 0.00003 -0.00000 0.00013 0.00013 2.66355 R6 2.64324 -0.00004 -0.00000 -0.00008 -0.00008 2.64316 R7 2.64418 -0.00011 0.00001 -0.00021 -0.00020 2.64397 R8 2.83409 0.00003 -0.00000 0.00011 0.00010 2.83420 R9 2.63565 0.00001 0.00000 0.00003 0.00003 2.63569 R10 2.05373 0.00001 0.00000 0.00003 0.00003 2.05376 R11 2.63479 0.00002 -0.00000 -0.00002 -0.00002 2.63476 R12 2.05295 -0.00000 -0.00000 -0.00000 -0.00001 2.05294 R13 2.63831 0.00005 -0.00000 0.00006 0.00006 2.63836 R14 2.05359 -0.00001 0.00000 -0.00002 -0.00002 2.05357 R15 2.05520 0.00000 0.00000 0.00001 0.00001 2.05521 R16 2.29169 0.00002 0.00000 0.00002 0.00002 2.29171 R17 2.10567 -0.00005 0.00001 -0.00016 -0.00016 2.10552 A1 1.95088 0.00002 -0.00001 0.00007 0.00006 1.95094 A2 1.94788 -0.00000 0.00000 0.00002 0.00002 1.94790 A3 1.93743 -0.00001 0.00001 -0.00008 -0.00008 1.93735 A4 1.86603 -0.00000 -0.00000 0.00004 0.00004 1.86607 A5 1.87653 -0.00001 -0.00000 -0.00008 -0.00008 1.87645 A6 1.88135 0.00001 0.00000 0.00003 0.00003 1.88138 A7 2.11233 0.00009 -0.00001 0.00021 0.00020 2.11253 A8 2.10934 -0.00001 0.00000 -0.00015 -0.00014 2.10919 A9 2.06130 -0.00008 0.00000 -0.00006 -0.00005 2.06125 A10 2.10361 0.00015 -0.00001 0.00006 0.00006 2.10367 A11 2.09961 -0.00004 -0.00000 -0.00016 -0.00017 2.09944 A12 2.07591 0.00002 -0.00000 0.00018 0.00018 2.07609 A13 2.10222 -0.00006 0.00000 -0.00000 0.00000 2.10222 A14 2.08169 0.00005 -0.00000 0.00013 0.00013 2.08182 A15 2.09924 0.00001 0.00000 -0.00013 -0.00013 2.09911 A16 2.08535 -0.00001 -0.00000 -0.00000 -0.00001 2.08535 A17 2.09524 0.00000 -0.00000 0.00001 0.00001 2.09525 A18 2.10259 0.00000 0.00001 -0.00001 -0.00000 2.10259 A19 2.09512 0.00002 0.00000 -0.00001 -0.00001 2.09511 A20 2.09790 -0.00002 0.00001 -0.00003 -0.00003 2.09788 A21 2.09016 -0.00001 -0.00001 0.00004 0.00003 2.09019 A22 2.11818 -0.00000 -0.00000 0.00001 0.00001 2.11819 A23 2.07658 0.00000 0.00000 -0.00000 -0.00000 2.07658 A24 2.08842 0.00000 -0.00000 -0.00001 -0.00001 2.08840 A25 2.17410 -0.00002 0.00001 -0.00035 -0.00034 2.17376 A26 2.01035 0.00012 -0.00001 0.00031 0.00031 2.01066 A27 2.09808 0.00007 -0.00001 0.00004 0.00003 2.09811 D1 -1.03520 0.00002 -0.00011 -0.00112 -0.00123 -1.03643 D2 2.12905 -0.00003 -0.00011 -0.00121 -0.00132 2.12773 D3 1.05369 0.00003 -0.00012 -0.00101 -0.00113 1.05256 D4 -2.06525 -0.00003 -0.00011 -0.00110 -0.00121 -2.06646 D5 -3.13030 0.00003 -0.00011 -0.00102 -0.00113 -3.13142 D6 0.03395 -0.00003 -0.00011 -0.00110 -0.00121 0.03274 D7 3.12449 0.00065 -0.00004 0.00011 0.00007 3.12456 D8 0.08058 -0.00091 0.00009 -0.00089 -0.00080 0.07978 D9 -0.03915 0.00070 -0.00004 0.00019 0.00015 -0.03900 D10 -3.08306 -0.00086 0.00009 -0.00081 -0.00072 -3.08378 D11 -3.13402 -0.00022 0.00002 -0.00013 -0.00011 -3.13413 D12 0.00185 -0.00012 0.00002 -0.00005 -0.00003 0.00181 D13 0.02958 -0.00028 0.00002 -0.00022 -0.00020 0.02938 D14 -3.11774 -0.00018 0.00002 -0.00014 -0.00011 -3.11785 D15 0.02608 -0.00072 0.00004 -0.00014 -0.00010 0.02598 D16 -3.12549 -0.00062 0.00003 -0.00002 0.00001 -3.12548 D17 3.07131 0.00082 -0.00009 0.00084 0.00074 3.07205 D18 -0.08027 0.00092 -0.00010 0.00096 0.00085 -0.07941 D19 -1.98110 -0.00425 -0.00013 0.00098 0.00085 -1.98025 D20 1.12149 0.00077 -0.00020 0.00106 0.00086 1.12236 D21 1.25664 -0.00580 -0.00000 0.00000 -0.00000 1.25664 D22 -1.92396 -0.00078 -0.00007 0.00008 0.00001 -1.92395 D23 -0.00223 0.00029 -0.00001 0.00010 0.00009 -0.00214 D24 3.13925 0.00019 -0.00001 0.00006 0.00005 3.13930 D25 -3.13374 0.00019 -0.00000 -0.00002 -0.00003 -3.13377 D26 0.00774 0.00009 0.00000 -0.00007 -0.00006 0.00768 D27 -0.00755 0.00014 -0.00001 -0.00012 -0.00013 -0.00768 D28 3.13776 -0.00005 -0.00000 0.00002 0.00002 3.13778 D29 3.13415 0.00024 -0.00001 -0.00008 -0.00009 3.13406 D30 -0.00372 0.00005 -0.00001 0.00006 0.00005 -0.00367 D31 -0.00655 -0.00014 0.00000 0.00018 0.00019 -0.00636 D32 3.14081 -0.00024 0.00000 0.00010 0.00010 3.14091 D33 3.13134 0.00005 -0.00000 0.00004 0.00004 3.13138 D34 -0.00449 -0.00005 -0.00000 -0.00004 -0.00004 -0.00453 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002643 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-1.024420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039676 -0.101267 0.018490 2 6 0 -0.006618 -0.043916 1.529039 3 6 0 1.178242 -0.013480 2.291827 4 6 0 1.123094 0.060049 3.687935 5 6 0 -0.106027 0.073121 4.347028 6 6 0 -1.284012 0.014850 3.603452 7 6 0 -1.228498 -0.046661 2.209750 8 1 0 -2.151234 -0.092559 1.635938 9 1 0 -2.247964 0.020735 4.105137 10 1 0 -0.141243 0.128214 5.431428 11 1 0 2.049335 0.097618 4.255215 12 6 0 2.513184 0.065625 1.612821 13 8 0 3.346361 -0.815415 1.629190 14 1 0 2.696884 1.000357 1.034934 15 1 0 0.570115 0.761358 -0.405906 16 1 0 0.557930 -1.000441 -0.335786 17 1 0 -0.969094 -0.108189 -0.404710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512346 0.000000 3 C 2.544032 1.409490 0.000000 4 C 3.829444 2.438829 1.399130 0.000000 5 C 4.334499 2.822169 2.425015 1.394745 0.000000 6 C 3.823294 2.436879 2.789957 2.409013 1.394256 7 C 2.532364 1.398702 2.408368 2.779641 2.417074 8 H 2.723288 2.147830 3.394385 3.867196 3.400048 9 H 4.684961 3.415273 3.876616 3.397003 2.156188 10 H 5.420820 3.908502 3.408550 2.154754 1.086370 11 H 4.693413 3.417456 2.150823 1.086803 2.157456 12 C 2.947539 2.523572 1.499792 2.497695 3.786319 13 O 3.746803 3.442050 2.404772 3.154011 4.482759 14 H 3.050818 2.939995 2.216737 3.224812 4.436896 15 H 1.097999 2.173730 2.871926 4.190126 4.849868 16 H 1.096637 2.170536 2.874583 4.199331 4.849961 17 H 1.093967 2.160991 3.448381 4.599489 4.832885 6 7 8 9 10 6 C 0.000000 7 C 1.396162 0.000000 8 H 2.152840 1.087570 0.000000 9 H 1.086704 2.153217 2.473689 0.000000 10 H 2.158766 3.404690 4.300529 2.491760 0.000000 11 H 3.397477 3.866385 4.953944 4.300606 2.486573 12 C 4.287644 3.790662 4.667156 5.374214 4.650985 13 O 5.101707 4.675187 5.544918 6.174620 5.245077 14 H 4.839013 4.229074 5.005989 5.902316 5.305164 15 H 4.479957 3.275601 3.507712 5.370252 5.914505 16 H 4.465553 3.252810 3.471529 5.351415 5.918063 17 H 4.022397 2.628018 2.358378 4.689441 5.899300 11 12 13 14 15 11 H 0.000000 12 C 2.682989 0.000000 13 O 3.067884 1.212718 0.000000 14 H 3.406533 1.114191 2.017917 0.000000 15 H 4.935048 2.887009 3.786209 2.579979 0.000000 16 H 4.950486 2.959152 3.416243 3.233758 1.763236 17 H 5.555914 4.028263 4.822870 4.091558 1.767845 16 17 16 H 0.000000 17 H 1.769934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6307776 1.4868642 0.9831954 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8303319097 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000089 0.000072 0.000009 Rot= 1.000000 -0.000000 -0.000002 0.000074 Ang= -0.01 deg. 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) = -384.877099513 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002653 0.000007508 0.000001688 2 6 -0.000001714 -0.000002657 -0.000014569 3 6 0.000420622 0.007214368 0.001730534 4 6 0.000397951 -0.004324418 0.000196081 5 6 -0.000021562 -0.000001241 0.000006776 6 6 0.000003347 0.000003697 0.000014069 7 6 0.000007437 -0.000001669 -0.000012773 8 1 -0.000000777 0.000000020 0.000000637 9 1 0.000000083 -0.000002116 -0.000000644 10 1 0.000001149 0.000000052 -0.000001024 11 1 -0.000002104 0.000002658 0.000008660 12 6 -0.002929120 -0.004935669 -0.006344482 13 8 0.002124701 0.002060867 0.004417636 14 1 0.000003504 -0.000018667 -0.000000060 15 1 -0.000004789 -0.000001109 -0.000003051 16 1 0.000003319 -0.000001591 -0.000000152 17 1 0.000000605 -0.000000034 0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.007214368 RMS 0.001855506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005782965 RMS 0.000862813 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 13 out of 61 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= -1.35D-07 DEPred=-1.02D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.65D-03 DXMaxT set to 4.90D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00109 0.01198 0.01839 0.02009 0.02129 Eigenvalues --- 0.02135 0.02159 0.02267 0.02374 0.02774 Eigenvalues --- 0.04311 0.06973 0.07061 0.13987 0.14956 Eigenvalues --- 0.15299 0.15855 0.16043 0.16071 0.16230 Eigenvalues --- 0.16612 0.18674 0.21526 0.22196 0.23017 Eigenvalues --- 0.24895 0.25623 0.32003 0.32937 0.33263 Eigenvalues --- 0.33974 0.34206 0.34531 0.35164 0.35189 Eigenvalues --- 0.35269 0.35549 0.41735 0.42062 0.43931 Eigenvalues --- 0.46933 0.47692 0.49827 0.907711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.11890517D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26224 -1.36481 0.10256 Iteration 1 RMS(Cart)= 0.00091962 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 0.00000 0.00002 -0.00001 0.00001 2.85793 R2 2.07492 -0.00000 0.00000 0.00001 0.00001 2.07493 R3 2.07234 0.00000 -0.00003 0.00002 -0.00001 2.07233 R4 2.06730 -0.00000 0.00001 -0.00002 -0.00000 2.06729 R5 2.66355 -0.00002 0.00014 -0.00007 0.00007 2.66362 R6 2.64316 -0.00000 -0.00012 0.00009 -0.00003 2.64313 R7 2.64397 -0.00006 -0.00022 0.00010 -0.00012 2.64385 R8 2.83420 0.00001 0.00010 -0.00006 0.00004 2.83424 R9 2.63569 0.00002 0.00005 0.00003 0.00008 2.63576 R10 2.05376 0.00000 0.00004 -0.00003 0.00001 2.05377 R11 2.63476 0.00002 -0.00003 -0.00002 -0.00005 2.63471 R12 2.05294 -0.00000 -0.00001 0.00001 -0.00000 2.05294 R13 2.63836 0.00004 0.00007 -0.00001 0.00006 2.63842 R14 2.05357 -0.00000 -0.00002 0.00002 -0.00000 2.05357 R15 2.05521 0.00000 0.00001 -0.00001 0.00000 2.05521 R16 2.29171 0.00002 0.00002 0.00002 0.00004 2.29174 R17 2.10552 -0.00002 -0.00016 0.00008 -0.00008 2.10544 A1 1.95094 0.00001 0.00003 -0.00002 0.00001 1.95095 A2 1.94790 -0.00000 0.00004 0.00001 0.00005 1.94796 A3 1.93735 -0.00000 -0.00006 0.00001 -0.00005 1.93730 A4 1.86607 -0.00000 0.00004 -0.00001 0.00002 1.86609 A5 1.87645 -0.00000 -0.00010 0.00004 -0.00006 1.87639 A6 1.88138 0.00000 0.00005 -0.00003 0.00002 1.88141 A7 2.11253 0.00005 0.00020 -0.00013 0.00007 2.11260 A8 2.10919 0.00002 -0.00016 0.00012 -0.00004 2.10916 A9 2.06125 -0.00007 -0.00004 0.00001 -0.00003 2.06121 A10 2.10367 0.00014 0.00004 -0.00001 0.00002 2.10369 A11 2.09944 -0.00002 -0.00024 0.00007 -0.00017 2.09927 A12 2.07609 0.00001 0.00021 -0.00005 0.00016 2.07625 A13 2.10222 -0.00006 0.00001 -0.00000 0.00001 2.10223 A14 2.08182 0.00004 0.00014 -0.00005 0.00009 2.08190 A15 2.09911 0.00002 -0.00015 0.00006 -0.00010 2.09901 A16 2.08535 -0.00001 -0.00002 0.00001 -0.00000 2.08534 A17 2.09525 0.00000 -0.00002 -0.00001 -0.00002 2.09523 A18 2.10259 0.00000 0.00003 -0.00000 0.00003 2.10262 A19 2.09511 0.00002 -0.00001 -0.00001 -0.00002 2.09510 A20 2.09788 -0.00001 0.00001 0.00001 0.00002 2.09790 A21 2.09019 -0.00001 -0.00000 -0.00000 -0.00001 2.09018 A22 2.11819 -0.00000 0.00001 0.00001 0.00002 2.11821 A23 2.07658 0.00000 0.00001 0.00001 0.00002 2.07660 A24 2.08840 0.00000 -0.00002 -0.00002 -0.00004 2.08836 A25 2.17376 0.00003 -0.00036 0.00017 -0.00019 2.17357 A26 2.01066 0.00008 0.00034 -0.00016 0.00018 2.01084 A27 2.09811 0.00006 0.00000 0.00000 0.00000 2.09811 D1 -1.03643 0.00002 -0.00228 -0.00003 -0.00231 -1.03874 D2 2.12773 -0.00003 -0.00238 -0.00006 -0.00244 2.12529 D3 1.05256 0.00003 -0.00218 -0.00005 -0.00223 1.05033 D4 -2.06646 -0.00003 -0.00229 -0.00008 -0.00237 -2.06883 D5 -3.13142 0.00003 -0.00213 -0.00007 -0.00220 -3.13363 D6 0.03274 -0.00003 -0.00223 -0.00011 -0.00234 0.03040 D7 3.12456 0.00064 -0.00018 -0.00003 -0.00020 3.12436 D8 0.07978 -0.00090 -0.00040 -0.00002 -0.00042 0.07935 D9 -0.03900 0.00070 -0.00008 0.00001 -0.00007 -0.03907 D10 -3.08378 -0.00085 -0.00030 0.00001 -0.00029 -3.08407 D11 -3.13413 -0.00022 -0.00001 0.00022 0.00021 -3.13392 D12 0.00181 -0.00012 0.00010 0.00009 0.00019 0.00200 D13 0.02938 -0.00027 -0.00011 0.00019 0.00008 0.02946 D14 -3.11785 -0.00018 -0.00000 0.00005 0.00005 -3.11780 D15 0.02598 -0.00072 0.00013 -0.00010 0.00003 0.02601 D16 -3.12548 -0.00062 0.00020 -0.00016 0.00005 -3.12543 D17 3.07205 0.00081 0.00032 -0.00009 0.00022 3.07227 D18 -0.07941 0.00091 0.00039 -0.00015 0.00024 -0.07917 D19 -1.98025 -0.00425 0.00021 -0.00000 0.00021 -1.98004 D20 1.12236 0.00076 -0.00022 0.00016 -0.00006 1.12229 D21 1.25664 -0.00578 -0.00000 0.00000 -0.00000 1.25664 D22 -1.92395 -0.00077 -0.00043 0.00016 -0.00027 -1.92422 D23 -0.00214 0.00029 0.00002 -0.00000 0.00002 -0.00212 D24 3.13930 0.00019 0.00001 -0.00003 -0.00002 3.13928 D25 -3.13377 0.00019 -0.00006 0.00006 -0.00000 -3.13377 D26 0.00768 0.00009 -0.00007 0.00003 -0.00004 0.00764 D27 -0.00768 0.00014 -0.00021 0.00019 -0.00002 -0.00770 D28 3.13778 -0.00005 0.00001 -0.00009 -0.00009 3.13769 D29 3.13406 0.00024 -0.00020 0.00022 0.00002 3.13408 D30 -0.00367 0.00004 0.00002 -0.00007 -0.00005 -0.00371 D31 -0.00636 -0.00015 0.00026 -0.00029 -0.00003 -0.00639 D32 3.14091 -0.00025 0.00014 -0.00016 -0.00001 3.14090 D33 3.13138 0.00005 0.00004 -0.00000 0.00004 3.13142 D34 -0.00453 -0.00005 -0.00007 0.00013 0.00006 -0.00447 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003812 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-3.085128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039713 -0.101023 0.018502 2 6 0 -0.006557 -0.043876 1.529066 3 6 0 1.178290 -0.013507 2.291943 4 6 0 1.123098 0.060076 3.687982 5 6 0 -0.106076 0.073245 4.347060 6 6 0 -1.284019 0.014990 3.603463 7 6 0 -1.228440 -0.046583 2.209736 8 1 0 -2.151175 -0.092479 1.635921 9 1 0 -2.247995 0.020865 4.105098 10 1 0 -0.141293 0.128364 5.431457 11 1 0 2.049276 0.097637 4.255376 12 6 0 2.513197 0.065186 1.612776 13 8 0 3.345994 -0.816240 1.629224 14 1 0 2.697173 0.999620 1.034574 15 1 0 0.568097 0.762865 -0.405908 16 1 0 0.559947 -0.998981 -0.335940 17 1 0 -0.969101 -0.110161 -0.404547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512352 0.000000 3 C 2.544121 1.409527 0.000000 4 C 3.829459 2.438820 1.399066 0.000000 5 C 4.334517 2.822182 2.425000 1.394786 0.000000 6 C 3.823306 2.436903 2.789957 2.409022 1.394231 7 C 2.532328 1.398685 2.408360 2.779626 2.417067 8 H 2.723253 2.147828 3.394397 3.867181 3.400024 9 H 4.684948 3.415287 3.876615 3.397027 2.156179 10 H 5.420836 3.908513 3.408514 2.154774 1.086368 11 H 4.693497 3.417491 2.150823 1.086809 2.157439 12 C 2.947450 2.523502 1.499813 2.497775 3.786418 13 O 3.746659 3.441827 2.404687 3.153994 4.482700 14 H 3.050560 2.939994 2.216847 3.225062 4.437222 15 H 1.098005 2.173748 2.872888 4.190689 4.849824 16 H 1.096632 2.170575 2.873895 4.198891 4.850128 17 H 1.093964 2.160959 3.448432 4.599464 4.832827 6 7 8 9 10 6 C 0.000000 7 C 1.396193 0.000000 8 H 2.152842 1.087570 0.000000 9 H 1.086703 2.153239 2.473672 0.000000 10 H 2.158758 3.404699 4.300521 2.491782 0.000000 11 H 3.397451 3.866376 4.953936 4.300584 2.486504 12 C 4.287680 3.790607 4.667093 5.374252 4.651089 13 O 5.101527 4.674913 5.544613 6.174416 5.245038 14 H 4.839274 4.229183 5.006074 5.902607 5.305521 15 H 4.479365 3.274805 3.506440 5.369369 5.914444 16 H 4.466234 3.253592 3.472775 5.352331 5.918235 17 H 4.022310 2.627885 2.358204 4.689311 5.899246 11 12 13 14 15 11 H 0.000000 12 C 2.683209 0.000000 13 O 3.068114 1.212738 0.000000 14 H 3.406892 1.114150 2.017901 0.000000 15 H 4.935989 2.888815 3.788409 2.581474 0.000000 16 H 4.949834 2.957217 3.414281 3.231168 1.763253 17 H 5.555958 4.028242 4.822324 4.091974 1.767810 16 17 16 H 0.000000 17 H 1.769942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6307487 1.4868986 0.9832284 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8312336052 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000009 0.000040 0.000030 Rot= 1.000000 -0.000000 0.000002 0.000075 Ang= -0.01 deg. 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) = -384.877099550 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001117 0.000002886 0.000002920 2 6 0.000002835 -0.000001040 0.000000293 3 6 0.000417231 0.007227843 0.001660496 4 6 0.000380296 -0.004317425 0.000250552 5 6 0.000003014 -0.000001439 -0.000001457 6 6 0.000000325 -0.000001449 -0.000005928 7 6 -0.000002568 0.000002175 0.000005064 8 1 0.000000580 -0.000000661 -0.000001331 9 1 -0.000000067 -0.000000287 -0.000000330 10 1 0.000000159 0.000000450 0.000000100 11 1 -0.000000631 -0.000000387 -0.000000631 12 6 -0.002928305 -0.004996488 -0.006320727 13 8 0.002124173 0.002086768 0.004412128 14 1 0.000001686 0.000001020 -0.000001042 15 1 -0.000000449 0.000000016 0.000001260 16 1 0.000000729 -0.000001074 -0.000000191 17 1 -0.000000125 -0.000000908 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007227843 RMS 0.001856867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005787792 RMS 0.000863502 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 13 out of 61 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= -3.68D-08 DEPred=-3.09D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.75D-03 DXMaxT set to 4.90D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00086 0.01152 0.01831 0.01979 0.02129 Eigenvalues --- 0.02139 0.02158 0.02263 0.02363 0.02770 Eigenvalues --- 0.04405 0.06986 0.07062 0.13898 0.14969 Eigenvalues --- 0.15408 0.15922 0.16062 0.16071 0.16236 Eigenvalues --- 0.16491 0.18800 0.21986 0.22623 0.23281 Eigenvalues --- 0.24855 0.25575 0.32014 0.32981 0.33862 Eigenvalues --- 0.33957 0.34213 0.34645 0.35165 0.35194 Eigenvalues --- 0.35268 0.35576 0.41760 0.42947 0.43899 Eigenvalues --- 0.46960 0.47657 0.50079 0.904051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.87312703D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.15122 -0.15988 0.00865 0.00000 Iteration 1 RMS(Cart)= 0.00013201 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85793 -0.00000 0.00000 -0.00001 -0.00001 2.85792 R2 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 R3 2.07233 0.00000 -0.00000 0.00000 0.00000 2.07233 R4 2.06729 0.00000 -0.00000 0.00000 0.00000 2.06729 R5 2.66362 -0.00003 0.00001 -0.00002 -0.00001 2.66361 R6 2.64313 -0.00000 -0.00000 0.00000 -0.00000 2.64313 R7 2.64385 -0.00002 -0.00002 0.00002 0.00000 2.64386 R8 2.83424 -0.00000 0.00000 -0.00001 -0.00000 2.83423 R9 2.63576 -0.00000 0.00001 -0.00002 -0.00000 2.63576 R10 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R11 2.63471 0.00003 -0.00001 0.00001 0.00000 2.63472 R12 2.05294 0.00000 -0.00000 0.00000 0.00000 2.05294 R13 2.63842 0.00002 0.00001 -0.00001 -0.00001 2.63842 R14 2.05357 -0.00000 -0.00000 -0.00000 -0.00000 2.05357 R15 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 R16 2.29174 0.00000 0.00001 -0.00000 0.00000 2.29175 R17 2.10544 0.00000 -0.00001 0.00001 0.00000 2.10544 A1 1.95095 -0.00000 0.00000 -0.00002 -0.00002 1.95093 A2 1.94796 -0.00000 0.00001 0.00000 0.00001 1.94796 A3 1.93730 0.00000 -0.00001 0.00002 0.00001 1.93731 A4 1.86609 0.00000 0.00000 0.00000 0.00000 1.86610 A5 1.87639 0.00000 -0.00001 0.00001 -0.00000 1.87639 A6 1.88141 -0.00000 0.00000 -0.00001 -0.00000 1.88140 A7 2.11260 0.00003 0.00001 -0.00001 -0.00000 2.11260 A8 2.10916 0.00003 -0.00000 0.00001 0.00001 2.10916 A9 2.06121 -0.00006 -0.00000 0.00000 -0.00000 2.06121 A10 2.10369 0.00013 0.00000 0.00001 0.00001 2.10370 A11 2.09927 -0.00000 -0.00002 0.00003 0.00000 2.09928 A12 2.07625 -0.00000 0.00002 -0.00004 -0.00001 2.07624 A13 2.10223 -0.00007 0.00000 -0.00001 -0.00001 2.10222 A14 2.08190 0.00003 0.00001 -0.00000 0.00001 2.08191 A15 2.09901 0.00003 -0.00001 0.00002 0.00000 2.09901 A16 2.08534 -0.00001 -0.00000 0.00000 0.00000 2.08534 A17 2.09523 0.00000 -0.00000 0.00000 -0.00000 2.09522 A18 2.10262 0.00000 0.00000 -0.00000 0.00000 2.10262 A19 2.09510 0.00003 -0.00000 0.00001 0.00001 2.09510 A20 2.09790 -0.00001 0.00000 -0.00001 -0.00000 2.09790 A21 2.09018 -0.00001 -0.00000 -0.00000 -0.00000 2.09018 A22 2.11821 -0.00000 0.00000 -0.00001 -0.00001 2.11821 A23 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 A24 2.08836 0.00000 -0.00001 0.00002 0.00001 2.08837 A25 2.17357 0.00006 -0.00003 0.00002 -0.00000 2.17356 A26 2.01084 0.00006 0.00002 -0.00001 0.00001 2.01086 A27 2.09811 0.00005 0.00000 -0.00001 -0.00001 2.09810 D1 -1.03874 0.00003 -0.00034 0.00001 -0.00033 -1.03907 D2 2.12529 -0.00003 -0.00036 -0.00001 -0.00036 2.12493 D3 1.05033 0.00003 -0.00033 -0.00000 -0.00033 1.05000 D4 -2.06883 -0.00003 -0.00035 -0.00002 -0.00036 -2.06920 D5 -3.13363 0.00003 -0.00032 0.00000 -0.00032 -3.13395 D6 0.03040 -0.00003 -0.00034 -0.00001 -0.00036 0.03005 D7 3.12436 0.00065 -0.00003 -0.00002 -0.00005 3.12430 D8 0.07935 -0.00090 -0.00006 -0.00000 -0.00006 0.07930 D9 -0.03907 0.00070 -0.00001 -0.00000 -0.00002 -0.03909 D10 -3.08407 -0.00085 -0.00004 0.00001 -0.00002 -3.08410 D11 -3.13392 -0.00022 0.00003 -0.00001 0.00002 -3.13390 D12 0.00200 -0.00012 0.00003 0.00002 0.00005 0.00205 D13 0.02946 -0.00027 0.00001 -0.00003 -0.00001 0.02945 D14 -3.11780 -0.00018 0.00001 0.00001 0.00002 -3.11778 D15 0.02601 -0.00072 0.00000 0.00003 0.00003 0.02604 D16 -3.12543 -0.00062 0.00001 -0.00001 0.00000 -3.12543 D17 3.07227 0.00081 0.00003 0.00001 0.00004 3.07231 D18 -0.07917 0.00091 0.00003 -0.00002 0.00001 -0.07916 D19 -1.98004 -0.00426 0.00002 -0.00002 0.00001 -1.98003 D20 1.12229 0.00076 -0.00002 0.00002 -0.00000 1.12229 D21 1.25664 -0.00579 -0.00000 0.00000 0.00000 1.25664 D22 -1.92422 -0.00077 -0.00004 0.00003 -0.00001 -1.92423 D23 -0.00212 0.00029 0.00000 -0.00002 -0.00002 -0.00214 D24 3.13928 0.00019 -0.00000 -0.00000 -0.00001 3.13928 D25 -3.13377 0.00019 0.00000 0.00002 0.00002 -3.13376 D26 0.00764 0.00009 -0.00001 0.00003 0.00003 0.00766 D27 -0.00770 0.00014 -0.00000 -0.00001 -0.00001 -0.00771 D28 3.13769 -0.00005 -0.00001 0.00001 0.00000 3.13769 D29 3.13408 0.00024 0.00000 -0.00003 -0.00003 3.13405 D30 -0.00371 0.00004 -0.00001 -0.00000 -0.00001 -0.00372 D31 -0.00639 -0.00015 -0.00001 0.00004 0.00003 -0.00636 D32 3.14090 -0.00025 -0.00000 0.00000 0.00000 3.14090 D33 3.13142 0.00005 0.00001 0.00001 0.00001 3.13143 D34 -0.00447 -0.00005 0.00001 -0.00002 -0.00001 -0.00449 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.277933D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = 0.0 ! ! R2 R(1,15) 1.098 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4095 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3948 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2127 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1142 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7812 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6097 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9993 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9192 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5094 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.7966 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0433 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8458 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0989 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.5328 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 120.2794 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.9605 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4489 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.2843 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2644 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4813 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0476 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.471 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0402 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2009 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7586 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3645 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9803 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6544 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5363 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.2127 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.2129 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -59.5154 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.7701 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.1792 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.5353 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.5436 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.7419 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.0125 -DE/DX = 0.0006 ! ! D8 D(1,2,3,12) 4.5467 -DE/DX = -0.0009 ! ! D9 D(7,2,3,4) -2.2386 -DE/DX = 0.0007 ! ! D10 D(7,2,3,12) -176.7044 -DE/DX = -0.0008 ! ! D11 D(1,2,7,6) -179.5606 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 0.1147 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.6879 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.6368 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.4902 -DE/DX = -0.0007 ! ! D16 D(2,3,4,11) -179.0742 -DE/DX = -0.0006 ! ! D17 D(12,3,4,5) 176.0282 -DE/DX = 0.0008 ! ! D18 D(12,3,4,11) -4.5362 -DE/DX = 0.0009 ! ! D19 D(2,3,12,13) -113.4479 -DE/DX = -0.0043 ! ! D20 D(2,3,12,14) 64.3026 -DE/DX = 0.0008 ! ! D21 D(4,3,12,13) 71.9999 -DE/DX = -0.0058 ! ! D22 D(4,3,12,14) -110.2496 -DE/DX = -0.0008 ! ! D23 D(3,4,5,6) -0.1218 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) 179.8677 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.5518 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.4377 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.441 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.7766 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.5695 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.2128 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.3663 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9605 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.417 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.2562 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01015892 RMS(Int)= 0.00772525 Iteration 2 RMS(Cart)= 0.00020357 RMS(Int)= 0.00772216 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772216 Iteration 1 RMS(Cart)= 0.00434287 RMS(Int)= 0.00327712 Iteration 2 RMS(Cart)= 0.00185016 RMS(Int)= 0.00365550 Iteration 3 RMS(Cart)= 0.00078679 RMS(Int)= 0.00400796 Iteration 4 RMS(Cart)= 0.00033435 RMS(Int)= 0.00418296 Iteration 5 RMS(Cart)= 0.00014204 RMS(Int)= 0.00426117 Iteration 6 RMS(Cart)= 0.00006034 RMS(Int)= 0.00429504 Iteration 7 RMS(Cart)= 0.00002563 RMS(Int)= 0.00430954 Iteration 8 RMS(Cart)= 0.00001089 RMS(Int)= 0.00431572 Iteration 9 RMS(Cart)= 0.00000462 RMS(Int)= 0.00431835 Iteration 10 RMS(Cart)= 0.00000196 RMS(Int)= 0.00431947 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00431994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047532 -0.103367 0.022809 2 6 0 -0.002104 -0.048695 1.533354 3 6 0 1.181875 -0.023488 2.298355 4 6 0 1.121023 0.062037 3.693797 5 6 0 -0.109847 0.076647 4.349654 6 6 0 -1.285644 0.014171 3.603606 7 6 0 -1.225960 -0.049855 2.210475 8 1 0 -2.147063 -0.094861 1.633973 9 1 0 -2.250990 0.021978 4.102575 10 1 0 -0.147865 0.137804 5.433634 11 1 0 2.045286 0.106082 4.263844 12 6 0 2.517233 0.073034 1.622368 13 8 0 3.322257 -0.832303 1.562713 14 1 0 2.689305 1.012144 1.048077 15 1 0 0.578959 0.759991 -0.398876 16 1 0 0.566447 -1.001953 -0.331977 17 1 0 -0.960313 -0.109366 -0.402600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512349 0.000000 3 C 2.543860 1.409847 0.000000 4 C 3.828302 2.437456 1.399384 0.000000 5 C 4.333447 2.821146 2.426191 1.394778 0.000000 6 C 3.822732 2.436672 2.791728 2.408833 1.393912 7 C 2.531902 1.398684 2.409582 2.778686 2.416154 8 H 2.722530 2.147814 3.395338 3.866249 3.399204 9 H 4.684379 3.415169 3.878381 3.396937 2.156045 10 H 5.419721 3.907456 3.409428 2.154728 1.086369 11 H 4.692682 3.416334 2.150678 1.086809 2.157041 12 C 2.947733 2.523847 1.499819 2.498068 3.786774 13 O 3.691405 3.415594 2.403453 3.191676 4.513598 14 H 3.045406 2.933352 2.215417 3.219013 4.428411 15 H 1.098006 2.173734 2.872699 4.186997 4.846644 16 H 1.096632 2.170578 2.873115 4.200772 4.851641 17 H 1.093966 2.160964 3.448406 4.598022 4.831336 6 7 8 9 10 6 C 0.000000 7 C 1.395878 0.000000 8 H 2.152530 1.087571 0.000000 9 H 1.086703 2.153111 2.473549 0.000000 10 H 2.158433 3.403860 4.299808 2.491640 0.000000 11 H 3.396977 3.865448 4.953018 4.300124 2.485825 12 C 4.288432 3.791104 4.667331 5.374941 4.651096 13 O 5.110236 4.660268 5.519272 6.183994 5.288372 14 H 4.829793 4.219990 4.995917 5.892105 5.295953 15 H 4.478041 3.274492 3.506343 5.368085 5.910462 16 H 4.466717 3.253195 3.471442 5.352722 5.920435 17 H 4.021292 2.627217 2.357162 4.688251 5.897694 11 12 13 14 15 11 H 0.000000 12 C 2.683510 0.000000 13 O 3.131666 1.212954 0.000000 14 H 3.402480 1.114157 2.016795 0.000000 15 H 4.931396 2.883443 3.729466 2.571150 0.000000 16 H 4.953410 2.963212 3.348599 3.235376 1.763257 17 H 5.554794 4.028287 4.767127 4.084356 1.767811 16 17 16 H 0.000000 17 H 1.769942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6548703 1.4795946 0.9845113 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9067654054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.018112 0.005563 -0.003976 Rot= 0.999997 -0.000882 -0.001854 0.001064 Ang= -0.26 deg. 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) = -384.875754159 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072882 -0.000130245 -0.000069437 2 6 0.000648110 -0.000896896 -0.000745587 3 6 0.000445223 0.010459925 0.005300981 4 6 0.000285485 -0.004661626 0.000035339 5 6 0.000076969 -0.000168875 0.000272731 6 6 -0.000140937 0.000147480 0.000122206 7 6 0.000167120 -0.000077385 0.000039437 8 1 0.000062413 0.000014353 -0.000059361 9 1 0.000002643 -0.000021845 0.000003112 10 1 0.000000789 -0.000024898 0.000016919 11 1 -0.000011393 0.000017505 0.000185412 12 6 -0.006975379 -0.009455613 -0.014918016 13 8 0.003783758 0.003115205 0.006835680 14 1 0.001661730 0.001584263 0.002954242 15 1 0.000002835 -0.000000069 -0.000039080 16 1 0.000075632 0.000065617 0.000051839 17 1 -0.000012117 0.000033104 0.000013584 ------------------------------------------------------------------- Cartesian Forces: Max 0.014918016 RMS 0.003449775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008994098 RMS 0.001486543 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.01153 0.01831 0.01979 0.02129 Eigenvalues --- 0.02139 0.02158 0.02263 0.02363 0.02770 Eigenvalues --- 0.04432 0.06986 0.07062 0.13898 0.14969 Eigenvalues --- 0.15409 0.15922 0.16062 0.16071 0.16237 Eigenvalues --- 0.16490 0.18786 0.21986 0.22620 0.23274 Eigenvalues --- 0.24841 0.25568 0.32014 0.32981 0.33862 Eigenvalues --- 0.33957 0.34213 0.34645 0.35165 0.35194 Eigenvalues --- 0.35268 0.35576 0.41757 0.42941 0.43896 Eigenvalues --- 0.46960 0.47656 0.50078 0.904051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.91664188D-04 EMin= 8.60102477D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02337286 RMS(Int)= 0.00119183 Iteration 2 RMS(Cart)= 0.00114299 RMS(Int)= 0.00025448 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00025447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025447 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85793 0.00004 0.00000 -0.00018 -0.00018 2.85774 R2 2.07493 0.00002 0.00000 0.00012 0.00012 2.07505 R3 2.07233 -0.00003 0.00000 -0.00010 -0.00010 2.07223 R4 2.06730 0.00001 0.00000 0.00005 0.00005 2.06735 R5 2.66422 -0.00039 0.00000 -0.00138 -0.00135 2.66287 R6 2.64313 -0.00001 0.00000 -0.00013 -0.00013 2.64300 R7 2.64445 0.00002 0.00000 -0.00204 -0.00202 2.64244 R8 2.83425 0.00064 0.00000 0.00480 0.00480 2.83905 R9 2.63575 0.00005 0.00000 0.00051 0.00052 2.63627 R10 2.05377 0.00009 0.00000 0.00029 0.00029 2.05406 R11 2.63411 0.00016 0.00000 0.00038 0.00035 2.63447 R12 2.05294 0.00002 0.00000 0.00003 0.00003 2.05297 R13 2.63783 0.00031 0.00000 0.00042 0.00039 2.63822 R14 2.05357 -0.00000 0.00000 -0.00014 -0.00014 2.05343 R15 2.05521 -0.00002 0.00000 0.00006 0.00006 2.05527 R16 2.29215 -0.00015 0.00000 -0.00158 -0.00158 2.29057 R17 2.10545 0.00007 0.00000 0.00019 0.00019 2.10565 A1 1.95093 0.00005 0.00000 -0.00034 -0.00034 1.95060 A2 1.94796 -0.00006 0.00000 -0.00123 -0.00123 1.94673 A3 1.93731 -0.00001 0.00000 0.00071 0.00071 1.93803 A4 1.86610 -0.00003 0.00000 -0.00001 -0.00001 1.86608 A5 1.87639 -0.00002 0.00000 0.00006 0.00006 1.87645 A6 1.88140 0.00008 0.00000 0.00087 0.00087 1.88227 A7 2.11186 0.00019 0.00000 -0.00079 -0.00081 2.11105 A8 2.10857 0.00019 0.00000 0.00198 0.00196 2.11053 A9 2.06253 -0.00038 0.00000 -0.00112 -0.00109 2.06144 A10 2.10094 0.00056 0.00000 0.00354 0.00336 2.10431 A11 2.09936 -0.00142 0.00000 -0.00401 -0.00430 2.09506 A12 2.07627 0.00108 0.00000 0.00491 0.00464 2.08091 A13 2.10356 -0.00014 0.00000 -0.00204 -0.00199 2.10156 A14 2.08120 0.00024 0.00000 0.00347 0.00344 2.08465 A15 2.09837 -0.00010 0.00000 -0.00140 -0.00143 2.09694 A16 2.08547 -0.00018 0.00000 0.00048 0.00047 2.08595 A17 2.09516 0.00009 0.00000 -0.00046 -0.00046 2.09470 A18 2.10255 0.00009 0.00000 -0.00002 -0.00002 2.10253 A19 2.09457 0.00002 0.00000 0.00006 0.00003 2.09461 A20 2.09815 -0.00001 0.00000 -0.00027 -0.00026 2.09790 A21 2.09044 -0.00000 0.00000 0.00023 0.00024 2.09068 A22 2.11827 0.00016 0.00000 -0.00014 -0.00016 2.11812 A23 2.07657 -0.00016 0.00000 -0.00025 -0.00024 2.07633 A24 2.08831 0.00001 0.00000 0.00042 0.00042 2.08873 A25 2.17128 0.00133 0.00000 0.00298 0.00171 2.17300 A26 2.00873 0.00025 0.00000 0.00365 0.00238 2.01111 A27 2.09586 -0.00027 0.00000 0.00390 0.00263 2.09850 D1 -1.03957 0.00001 0.00000 0.00808 0.00809 -1.03148 D2 2.12543 -0.00002 0.00000 0.00439 0.00438 2.12981 D3 1.04949 -0.00004 0.00000 0.00699 0.00700 1.05649 D4 -2.06869 -0.00007 0.00000 0.00330 0.00329 -2.06540 D5 -3.13445 0.00001 0.00000 0.00774 0.00775 -3.12670 D6 0.03055 -0.00002 0.00000 0.00405 0.00404 0.03459 D7 3.11263 0.00090 0.00000 0.01600 0.01601 3.12863 D8 0.09558 -0.00127 0.00000 -0.02607 -0.02599 0.06959 D9 -0.05177 0.00093 0.00000 0.01964 0.01965 -0.03212 D10 -3.06882 -0.00124 0.00000 -0.02243 -0.02235 -3.09116 D11 -3.12994 -0.00036 0.00000 -0.00810 -0.00805 -3.13799 D12 0.00427 -0.00021 0.00000 -0.00421 -0.00419 0.00008 D13 0.03441 -0.00039 0.00000 -0.01170 -0.01166 0.02275 D14 -3.11457 -0.00024 0.00000 -0.00780 -0.00779 -3.12236 D15 0.03905 -0.00090 0.00000 -0.01624 -0.01627 0.02278 D16 -3.11422 -0.00081 0.00000 -0.01378 -0.01382 -3.12804 D17 3.05773 0.00107 0.00000 0.02465 0.02477 3.08249 D18 -0.09554 0.00116 0.00000 0.02711 0.02721 -0.06833 D19 -1.90304 -0.00689 0.00000 0.04140 0.04136 -1.86168 D20 1.10852 0.00463 0.00000 0.13490 0.13490 1.24343 D21 1.36135 -0.00899 0.00000 0.00000 0.00000 1.36135 D22 -1.91027 0.00252 0.00000 0.09350 0.09354 -1.81673 D23 -0.00737 0.00030 0.00000 0.00425 0.00426 -0.00311 D24 3.13578 0.00022 0.00000 0.00244 0.00244 3.13822 D25 -3.13718 0.00021 0.00000 0.00173 0.00177 -3.13541 D26 0.00598 0.00012 0.00000 -0.00008 -0.00006 0.00592 D27 -0.01031 0.00026 0.00000 0.00394 0.00392 -0.00639 D28 3.13862 -0.00005 0.00000 0.00076 0.00075 3.13938 D29 3.12971 0.00035 0.00000 0.00575 0.00575 3.13546 D30 -0.00454 0.00004 0.00000 0.00258 0.00258 -0.00195 D31 -0.00367 -0.00021 0.00000 -0.00007 -0.00008 -0.00375 D32 -3.13783 -0.00036 0.00000 -0.00399 -0.00397 3.14139 D33 3.13061 0.00009 0.00000 0.00309 0.00308 3.13369 D34 -0.00355 -0.00006 0.00000 -0.00083 -0.00082 -0.00436 Item Value Threshold Converged? Maximum Force 0.003729 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.131148 0.001800 NO RMS Displacement 0.023465 0.001200 NO Predicted change in Energy=-4.092674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043209 -0.109765 0.020478 2 6 0 -0.006566 -0.045432 1.530543 3 6 0 1.177326 -0.003535 2.293625 4 6 0 1.121808 0.071445 3.688826 5 6 0 -0.108068 0.078502 4.347252 6 6 0 -1.285566 0.013918 3.603719 7 6 0 -1.228914 -0.049449 2.210225 8 1 0 -2.150930 -0.099864 1.635573 9 1 0 -2.249541 0.016607 4.105220 10 1 0 -0.143683 0.133776 5.431643 11 1 0 2.046343 0.115614 4.258716 12 6 0 2.512041 0.067946 1.607686 13 8 0 3.296385 -0.853252 1.534044 14 1 0 2.742544 1.041671 1.117477 15 1 0 0.573248 0.751951 -0.406446 16 1 0 0.564830 -1.009504 -0.327180 17 1 0 -0.964336 -0.120629 -0.405618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512253 0.000000 3 C 2.542578 1.409131 0.000000 4 C 3.827922 2.438252 1.398317 0.000000 5 C 4.333509 2.821261 2.424118 1.395052 0.000000 6 C 3.823683 2.436683 2.789711 2.409564 1.394099 7 C 2.533165 1.398614 2.408123 2.779707 2.416517 8 H 2.724495 2.147624 3.394053 3.867299 3.399750 9 H 4.685914 3.415224 3.876299 3.397408 2.155995 10 H 5.419866 3.907621 3.407503 2.154707 1.086383 11 H 4.693187 3.418084 2.151969 1.086964 2.156549 12 C 2.940398 2.522338 1.502361 2.502780 3.790819 13 O 3.664261 3.400304 2.406116 3.197958 4.513602 14 H 3.132989 2.984965 2.219389 3.190604 4.414196 15 H 1.098071 2.173460 2.868109 4.187512 4.849265 16 H 1.096579 2.169576 2.873281 4.196067 4.846325 17 H 1.093994 2.161411 3.447657 4.599278 4.833489 6 7 8 9 10 6 C 0.000000 7 C 1.396084 0.000000 8 H 2.152998 1.087602 0.000000 9 H 1.086627 2.153381 2.474358 0.000000 10 H 2.158603 3.404237 4.300439 2.491538 0.000000 11 H 3.397202 3.866636 4.954231 4.299765 2.484412 12 C 4.290558 3.790987 4.666073 5.377079 4.656163 13 O 5.101942 4.645606 5.500104 6.174536 5.291462 14 H 4.843897 4.261117 5.051495 5.907476 5.269402 15 H 4.481217 3.276736 3.509497 5.372523 5.914339 16 H 4.463555 3.252330 3.472059 5.349744 5.913808 17 H 4.024435 2.630152 2.361122 4.692361 5.900153 11 12 13 14 15 11 H 0.000000 12 C 2.692045 0.000000 13 O 3.150419 1.212116 0.000000 14 H 3.348083 1.114260 2.017672 0.000000 15 H 4.933424 2.878109 3.709131 2.666856 0.000000 16 H 4.948860 2.948939 3.309073 3.322166 1.763258 17 H 5.556619 4.021711 4.738436 4.172735 1.767926 16 17 16 H 0.000000 17 H 1.770480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6597534 1.4792798 0.9868056 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9605974426 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.020880 -0.000576 -0.007043 Rot= 0.999998 0.000340 -0.001556 0.001342 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.876169902 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007455 0.000041125 -0.000025420 2 6 0.000105114 -0.000105779 0.000018311 3 6 0.000399731 0.005733420 0.001005011 4 6 0.000405578 -0.003368616 0.000342358 5 6 -0.000094971 -0.000052149 0.000033376 6 6 0.000034156 0.000116086 0.000007412 7 6 -0.000106232 -0.000077302 0.000064145 8 1 0.000001713 -0.000002230 0.000021991 9 1 -0.000041774 -0.000019919 0.000006391 10 1 0.000006784 -0.000019565 0.000002342 11 1 0.000007636 0.000012012 -0.000031473 12 6 -0.002834929 -0.003455713 -0.005156506 13 8 0.001967329 0.001113580 0.003595984 14 1 0.000140212 0.000107123 0.000127020 15 1 -0.000005061 -0.000009177 -0.000016755 16 1 0.000007319 0.000000157 -0.000006804 17 1 0.000014849 -0.000013052 0.000012617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733420 RMS 0.001471345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004633448 RMS 0.000694340 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.16D-04 DEPred=-4.09D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.2426D-01 5.4516D-01 Trust test= 1.02D+00 RLast= 1.82D-01 DXMaxT set to 5.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01133 0.01829 0.01978 0.02128 Eigenvalues --- 0.02138 0.02158 0.02264 0.02362 0.02772 Eigenvalues --- 0.04323 0.06993 0.07061 0.13916 0.14964 Eigenvalues --- 0.15409 0.15925 0.16062 0.16072 0.16241 Eigenvalues --- 0.16495 0.18949 0.21984 0.22617 0.23283 Eigenvalues --- 0.24862 0.25601 0.32017 0.32980 0.33889 Eigenvalues --- 0.33960 0.34213 0.34656 0.35165 0.35195 Eigenvalues --- 0.35268 0.35578 0.41763 0.42950 0.43900 Eigenvalues --- 0.46961 0.47658 0.50063 0.904171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35126240D-06 EMin= 8.60552119D-04 Quartic linear search produced a step of 0.06324. Iteration 1 RMS(Cart)= 0.00288861 RMS(Int)= 0.00001932 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001711 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00004 -0.00001 0.00008 0.00007 2.85781 R2 2.07505 -0.00000 0.00001 0.00003 0.00003 2.07509 R3 2.07223 0.00001 -0.00001 0.00002 0.00001 2.07224 R4 2.06735 -0.00002 0.00000 -0.00007 -0.00007 2.06728 R5 2.66287 -0.00005 -0.00009 -0.00025 -0.00033 2.66254 R6 2.64300 0.00016 -0.00001 0.00049 0.00049 2.64348 R7 2.64244 0.00013 -0.00013 0.00040 0.00027 2.64271 R8 2.83905 -0.00010 0.00030 -0.00031 -0.00001 2.83904 R9 2.63627 0.00008 0.00003 0.00017 0.00020 2.63647 R10 2.05406 -0.00001 0.00002 -0.00005 -0.00003 2.05403 R11 2.63447 0.00001 0.00002 0.00002 0.00004 2.63450 R12 2.05297 0.00000 0.00000 -0.00000 -0.00000 2.05296 R13 2.63822 0.00003 0.00002 -0.00008 -0.00006 2.63816 R14 2.05343 0.00004 -0.00001 0.00012 0.00011 2.05354 R15 2.05527 -0.00001 0.00000 -0.00004 -0.00004 2.05523 R16 2.29057 0.00021 -0.00010 0.00030 0.00020 2.29076 R17 2.10565 0.00007 0.00001 0.00007 0.00008 2.10573 A1 1.95060 0.00003 -0.00002 0.00023 0.00021 1.95081 A2 1.94673 0.00000 -0.00008 0.00011 0.00003 1.94676 A3 1.93803 -0.00001 0.00005 -0.00012 -0.00008 1.93795 A4 1.86608 -0.00001 -0.00000 -0.00013 -0.00013 1.86595 A5 1.87645 -0.00000 0.00000 -0.00003 -0.00002 1.87643 A6 1.88227 -0.00000 0.00005 -0.00007 -0.00002 1.88225 A7 2.11105 0.00004 -0.00005 0.00017 0.00012 2.11117 A8 2.11053 0.00003 0.00012 -0.00008 0.00005 2.11058 A9 2.06144 -0.00007 -0.00007 -0.00009 -0.00016 2.06128 A10 2.10431 0.00008 0.00021 -0.00002 0.00017 2.10448 A11 2.09506 0.00024 -0.00027 0.00161 0.00132 2.09637 A12 2.08091 -0.00023 0.00029 -0.00134 -0.00107 2.07985 A13 2.10156 -0.00003 -0.00013 0.00007 -0.00005 2.10151 A14 2.08465 -0.00001 0.00022 -0.00023 -0.00001 2.08464 A15 2.09694 0.00005 -0.00009 0.00016 0.00006 2.09700 A16 2.08595 -0.00001 0.00003 -0.00005 -0.00002 2.08593 A17 2.09470 -0.00000 -0.00003 0.00006 0.00003 2.09473 A18 2.10253 0.00001 -0.00000 -0.00001 -0.00001 2.10252 A19 2.09461 0.00002 0.00000 -0.00002 -0.00002 2.09458 A20 2.09790 0.00000 -0.00002 0.00002 0.00000 2.09790 A21 2.09068 -0.00003 0.00002 0.00001 0.00002 2.09070 A22 2.11812 0.00003 -0.00001 0.00013 0.00012 2.11824 A23 2.07633 0.00000 -0.00002 0.00000 -0.00001 2.07631 A24 2.08873 -0.00003 0.00003 -0.00014 -0.00011 2.08863 A25 2.17300 0.00009 0.00011 -0.00049 -0.00047 2.17253 A26 2.01111 0.00007 0.00015 0.00069 0.00076 2.01187 A27 2.09850 -0.00003 0.00017 -0.00021 -0.00012 2.09837 D1 -1.03148 0.00002 0.00051 -0.00178 -0.00126 -1.03274 D2 2.12981 -0.00003 0.00028 -0.00200 -0.00173 2.12809 D3 1.05649 0.00002 0.00044 -0.00171 -0.00127 1.05522 D4 -2.06540 -0.00002 0.00021 -0.00194 -0.00173 -2.06713 D5 -3.12670 0.00001 0.00049 -0.00181 -0.00132 -3.12802 D6 0.03459 -0.00003 0.00026 -0.00204 -0.00178 0.03281 D7 3.12863 0.00052 0.00101 0.00063 0.00164 3.13027 D8 0.06959 -0.00074 -0.00164 -0.00292 -0.00456 0.06503 D9 -0.03212 0.00056 0.00124 0.00085 0.00209 -0.03003 D10 -3.09116 -0.00070 -0.00141 -0.00270 -0.00411 -3.09527 D11 -3.13799 -0.00016 -0.00051 0.00045 -0.00006 -3.13805 D12 0.00008 -0.00010 -0.00026 0.00015 -0.00011 -0.00003 D13 0.02275 -0.00020 -0.00074 0.00023 -0.00051 0.02224 D14 -3.12236 -0.00014 -0.00049 -0.00007 -0.00057 -3.12293 D15 0.02278 -0.00058 -0.00103 -0.00102 -0.00205 0.02074 D16 -3.12804 -0.00051 -0.00087 -0.00097 -0.00185 -3.12989 D17 3.08249 0.00070 0.00157 0.00264 0.00421 3.08670 D18 -0.06833 0.00076 0.00172 0.00268 0.00441 -0.06392 D19 -1.86168 -0.00337 0.00262 0.00356 0.00617 -1.85551 D20 1.24343 0.00082 0.00853 0.00321 0.01174 1.25517 D21 1.36135 -0.00463 0.00000 0.00000 0.00000 1.36136 D22 -1.81673 -0.00044 0.00592 -0.00034 0.00558 -1.81115 D23 -0.00311 0.00022 0.00027 0.00010 0.00037 -0.00274 D24 3.13822 0.00014 0.00015 -0.00009 0.00006 3.13828 D25 -3.13541 0.00015 0.00011 0.00006 0.00017 -3.13524 D26 0.00592 0.00007 -0.00000 -0.00013 -0.00014 0.00578 D27 -0.00639 0.00014 0.00025 0.00096 0.00121 -0.00518 D28 3.13938 -0.00005 0.00005 -0.00043 -0.00039 3.13899 D29 3.13546 0.00022 0.00036 0.00116 0.00152 3.13698 D30 -0.00195 0.00003 0.00016 -0.00024 -0.00008 -0.00203 D31 -0.00375 -0.00015 -0.00000 -0.00114 -0.00114 -0.00489 D32 3.14139 -0.00021 -0.00025 -0.00083 -0.00108 3.14031 D33 3.13369 0.00004 0.00019 0.00025 0.00045 3.13414 D34 -0.00436 -0.00002 -0.00005 0.00056 0.00051 -0.00386 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.014107 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy=-2.567724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042233 -0.109549 0.019832 2 6 0 -0.007013 -0.044617 1.529925 3 6 0 1.176890 -0.000399 2.292531 4 6 0 1.121916 0.073153 3.687973 5 6 0 -0.107814 0.078912 4.346912 6 6 0 -1.285545 0.014020 3.603742 7 6 0 -1.229275 -0.049814 2.210283 8 1 0 -2.151463 -0.101483 1.636059 9 1 0 -2.249389 0.015338 4.105627 10 1 0 -0.143091 0.133131 5.431366 11 1 0 2.046656 0.117407 4.257489 12 6 0 2.512447 0.067108 1.607835 13 8 0 3.293214 -0.857244 1.533991 14 1 0 2.750009 1.042149 1.123555 15 1 0 0.569511 0.753439 -0.407987 16 1 0 0.566325 -1.007918 -0.327669 17 1 0 -0.965482 -0.123632 -0.405682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512291 0.000000 3 C 2.542543 1.408953 0.000000 4 C 3.828101 2.438344 1.398461 0.000000 5 C 4.333781 2.821496 2.424301 1.395159 0.000000 6 C 3.823961 2.436965 2.789815 2.409660 1.394118 7 C 2.533451 1.398870 2.408077 2.779710 2.416491 8 H 2.724804 2.147828 3.393981 3.867280 3.399672 9 H 4.686241 3.415566 3.876462 3.397569 2.156062 10 H 5.420143 3.907859 3.407707 2.154822 1.086382 11 H 4.693289 3.418101 2.152076 1.086946 2.156669 12 C 2.941925 2.523139 1.502357 2.502117 3.790573 13 O 3.663415 3.398805 2.405908 3.196845 4.511752 14 H 3.142716 2.991215 2.219935 3.188398 4.414182 15 H 1.098089 2.173655 2.868793 4.188655 4.850033 16 H 1.096585 2.169636 2.872861 4.195567 4.846377 17 H 1.093960 2.161361 3.447506 4.599344 4.833608 6 7 8 9 10 6 C 0.000000 7 C 1.396055 0.000000 8 H 2.152888 1.087582 0.000000 9 H 1.086686 2.153418 2.474268 0.000000 10 H 2.158611 3.404210 4.300344 2.491575 0.000000 11 H 3.397299 3.866619 4.954192 4.299940 2.484599 12 C 4.290828 3.791714 4.667041 5.377427 4.655710 13 O 5.099805 4.643514 5.497827 6.172128 5.289478 14 H 4.847068 4.267090 5.059149 5.911098 5.268167 15 H 4.481288 3.276611 3.508948 5.372495 5.915288 16 H 4.464277 3.253205 3.473360 5.350646 5.913692 17 H 4.024533 2.630268 2.361303 4.692509 5.900287 11 12 13 14 15 11 H 0.000000 12 C 2.690754 0.000000 13 O 3.149809 1.212220 0.000000 14 H 3.342363 1.114302 2.017727 0.000000 15 H 4.934892 2.882635 3.712699 2.680213 0.000000 16 H 4.947869 2.947753 3.305208 3.328258 1.763190 17 H 5.556639 4.023260 4.736772 4.183597 1.767898 16 17 16 H 0.000000 17 H 1.770446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6583646 1.4797222 0.9871165 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9525175770 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001203 -0.000121 -0.000410 Rot= 1.000000 0.000077 -0.000050 0.000251 Ang= 0.03 deg. 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) = -384.876172801 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019796 0.000021272 -0.000019363 2 6 -0.000053833 -0.000007127 0.000066260 3 6 0.000403308 0.005248024 0.001101829 4 6 0.000259199 -0.003238451 0.000282733 5 6 0.000002581 -0.000000140 -0.000024965 6 6 0.000029692 -0.000003604 0.000008396 7 6 0.000019687 0.000006008 -0.000022318 8 1 -0.000002304 -0.000000044 0.000002946 9 1 -0.000006850 -0.000001565 -0.000015759 10 1 0.000014444 -0.000002454 0.000001901 11 1 0.000008351 0.000004321 -0.000016465 12 6 -0.002436718 -0.003183555 -0.004783418 13 8 0.001719287 0.001154573 0.003412781 14 1 0.000038104 0.000023127 -0.000015961 15 1 -0.000009565 -0.000001085 0.000018005 16 1 -0.000001739 -0.000007764 0.000006743 17 1 -0.000003441 -0.000011536 -0.000003344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248024 RMS 0.001360924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004343331 RMS 0.000648437 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 14 out of 61 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 DE= -2.90D-06 DEPred=-2.57D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 9.1684D-01 5.3885D-02 Trust test= 1.13D+00 RLast= 1.80D-02 DXMaxT set to 5.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.01084 0.01830 0.01985 0.02128 Eigenvalues --- 0.02143 0.02159 0.02265 0.02366 0.02778 Eigenvalues --- 0.04243 0.06991 0.07060 0.13805 0.14953 Eigenvalues --- 0.15401 0.15912 0.16064 0.16089 0.16240 Eigenvalues --- 0.16523 0.18276 0.21875 0.22326 0.23256 Eigenvalues --- 0.24909 0.25532 0.32014 0.32989 0.33667 Eigenvalues --- 0.33953 0.34213 0.34598 0.35167 0.35194 Eigenvalues --- 0.35268 0.35554 0.41779 0.42960 0.43906 Eigenvalues --- 0.47070 0.47845 0.50200 0.903721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.24640156D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19377 -0.19377 Iteration 1 RMS(Cart)= 0.00136749 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 -0.00000 0.00001 -0.00001 0.00000 2.85781 R2 2.07509 -0.00001 0.00001 -0.00001 0.00000 2.07509 R3 2.07224 0.00000 0.00000 -0.00002 -0.00001 2.07223 R4 2.06728 0.00000 -0.00001 0.00002 0.00001 2.06729 R5 2.66254 -0.00003 -0.00006 -0.00002 -0.00009 2.66245 R6 2.64348 -0.00004 0.00009 -0.00015 -0.00006 2.64342 R7 2.64271 0.00004 0.00005 0.00008 0.00013 2.64284 R8 2.83904 -0.00006 -0.00000 -0.00013 -0.00013 2.83891 R9 2.63647 -0.00004 0.00004 -0.00010 -0.00006 2.63641 R10 2.05403 -0.00000 -0.00001 -0.00000 -0.00001 2.05402 R11 2.63450 0.00001 0.00001 -0.00002 -0.00001 2.63449 R12 2.05296 0.00000 -0.00000 0.00000 0.00000 2.05297 R13 2.63816 0.00002 -0.00001 0.00002 0.00000 2.63817 R14 2.05354 -0.00000 0.00002 -0.00002 -0.00000 2.05354 R15 2.05523 0.00000 -0.00001 0.00000 -0.00000 2.05523 R16 2.29076 0.00002 0.00004 -0.00000 0.00003 2.29080 R17 2.10573 0.00004 0.00002 0.00004 0.00006 2.10578 A1 1.95081 -0.00002 0.00004 -0.00019 -0.00015 1.95066 A2 1.94676 -0.00001 0.00001 0.00001 0.00002 1.94678 A3 1.93795 0.00001 -0.00002 0.00005 0.00003 1.93798 A4 1.86595 0.00002 -0.00003 0.00013 0.00010 1.86605 A5 1.87643 0.00001 -0.00000 0.00001 0.00000 1.87643 A6 1.88225 -0.00000 -0.00000 -0.00000 -0.00000 1.88225 A7 2.11117 0.00000 0.00002 -0.00007 -0.00004 2.11113 A8 2.11058 0.00003 0.00001 0.00004 0.00005 2.11063 A9 2.06128 -0.00003 -0.00003 0.00003 -0.00000 2.06128 A10 2.10448 0.00008 0.00003 -0.00001 0.00002 2.10450 A11 2.09637 0.00011 0.00026 0.00032 0.00058 2.09695 A12 2.07985 -0.00011 -0.00021 -0.00035 -0.00056 2.07929 A13 2.10151 -0.00005 -0.00001 -0.00001 -0.00002 2.10150 A14 2.08464 0.00001 -0.00000 -0.00006 -0.00007 2.08457 A15 2.09700 0.00004 0.00001 0.00007 0.00008 2.09708 A16 2.08593 -0.00001 -0.00000 -0.00004 -0.00004 2.08589 A17 2.09473 -0.00001 0.00001 -0.00008 -0.00007 2.09467 A18 2.10252 0.00002 -0.00000 0.00012 0.00011 2.10263 A19 2.09458 0.00003 -0.00000 0.00006 0.00006 2.09464 A20 2.09790 0.00000 0.00000 0.00007 0.00007 2.09797 A21 2.09070 -0.00003 0.00000 -0.00013 -0.00013 2.09057 A22 2.11824 -0.00001 0.00002 -0.00003 -0.00001 2.11823 A23 2.07631 0.00001 -0.00000 0.00002 0.00002 2.07633 A24 2.08863 -0.00000 -0.00002 0.00001 -0.00001 2.08862 A25 2.17253 0.00004 -0.00009 -0.00001 -0.00010 2.17243 A26 2.01187 0.00006 0.00015 0.00014 0.00029 2.01216 A27 2.09837 -0.00000 -0.00002 -0.00015 -0.00018 2.09820 D1 -1.03274 0.00002 -0.00024 -0.00295 -0.00320 -1.03594 D2 2.12809 -0.00002 -0.00033 -0.00314 -0.00348 2.12461 D3 1.05522 0.00002 -0.00025 -0.00290 -0.00315 1.05207 D4 -2.06713 -0.00002 -0.00034 -0.00310 -0.00343 -2.07056 D5 -3.12802 0.00001 -0.00026 -0.00286 -0.00312 -3.13114 D6 0.03281 -0.00003 -0.00035 -0.00306 -0.00340 0.02941 D7 3.13027 0.00048 0.00032 -0.00047 -0.00015 3.13013 D8 0.06503 -0.00068 -0.00088 0.00015 -0.00074 0.06429 D9 -0.03003 0.00052 0.00041 -0.00028 0.00013 -0.02990 D10 -3.09527 -0.00063 -0.00080 0.00033 -0.00046 -3.09574 D11 -3.13805 -0.00016 -0.00001 0.00014 0.00013 -3.13792 D12 -0.00003 -0.00009 -0.00002 0.00029 0.00027 0.00023 D13 0.02224 -0.00020 -0.00010 -0.00004 -0.00014 0.02210 D14 -3.12293 -0.00013 -0.00011 0.00010 -0.00001 -3.12293 D15 0.02074 -0.00054 -0.00040 0.00034 -0.00006 0.02068 D16 -3.12989 -0.00047 -0.00036 0.00028 -0.00008 -3.12997 D17 3.08670 0.00062 0.00081 -0.00024 0.00057 3.08727 D18 -0.06392 0.00069 0.00085 -0.00030 0.00055 -0.06337 D19 -1.85551 -0.00319 0.00120 -0.00059 0.00061 -1.85490 D20 1.25517 0.00058 0.00228 -0.00113 0.00115 1.25632 D21 1.36136 -0.00434 0.00000 0.00000 -0.00000 1.36136 D22 -1.81115 -0.00057 0.00108 -0.00054 0.00054 -1.81061 D23 -0.00274 0.00022 0.00007 -0.00007 0.00000 -0.00274 D24 3.13828 0.00014 0.00001 -0.00007 -0.00005 3.13823 D25 -3.13524 0.00014 0.00003 -0.00001 0.00003 -3.13521 D26 0.00578 0.00007 -0.00003 -0.00000 -0.00003 0.00575 D27 -0.00518 0.00011 0.00023 -0.00025 -0.00002 -0.00520 D28 3.13899 -0.00004 -0.00007 0.00005 -0.00003 3.13896 D29 3.13698 0.00018 0.00029 -0.00026 0.00004 3.13702 D30 -0.00203 0.00004 -0.00001 0.00004 0.00003 -0.00200 D31 -0.00489 -0.00011 -0.00022 0.00031 0.00009 -0.00480 D32 3.14031 -0.00018 -0.00021 0.00016 -0.00005 3.14026 D33 3.13414 0.00004 0.00009 0.00001 0.00010 3.13424 D34 -0.00386 -0.00004 0.00010 -0.00014 -0.00004 -0.00389 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006048 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-1.468974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041945 -0.109320 0.019665 2 6 0 -0.007207 -0.044566 1.529769 3 6 0 1.176735 -0.000307 2.292225 4 6 0 1.121933 0.073262 3.687743 5 6 0 -0.107699 0.079064 4.346800 6 6 0 -1.285474 0.014197 3.603709 7 6 0 -1.229371 -0.049633 2.210241 8 1 0 -2.151632 -0.101325 1.636140 9 1 0 -2.249319 0.015516 4.105588 10 1 0 -0.142782 0.133245 5.431264 11 1 0 2.046780 0.117467 4.257079 12 6 0 2.512584 0.066469 1.608183 13 8 0 3.292791 -0.858408 1.534705 14 1 0 2.751448 1.041486 1.124425 15 1 0 0.566311 0.755466 -0.408102 16 1 0 0.568882 -1.005963 -0.327971 17 1 0 -0.965795 -0.126651 -0.405678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512291 0.000000 3 C 2.542471 1.408906 0.000000 4 C 3.828120 2.438379 1.398530 0.000000 5 C 4.333818 2.821533 2.424325 1.395129 0.000000 6 C 3.823959 2.436933 2.789744 2.409597 1.394111 7 C 2.533461 1.398840 2.408008 2.779703 2.416526 8 H 2.724855 2.147812 3.393918 3.867271 3.399689 9 H 4.686175 3.415482 3.876388 3.397539 2.156098 10 H 5.420181 3.907897 3.407716 2.154755 1.086383 11 H 4.693237 3.418090 2.152093 1.086941 2.156688 12 C 2.942507 2.523454 1.502286 2.501704 3.790259 13 O 3.663944 3.398875 2.405799 3.196281 4.511105 14 H 3.144242 2.992322 2.220093 3.188005 4.414145 15 H 1.098089 2.173549 2.869769 4.189279 4.849835 16 H 1.096577 2.169645 2.871629 4.194824 4.846496 17 H 1.093963 2.161385 3.447474 4.599421 4.833704 6 7 8 9 10 6 C 0.000000 7 C 1.396057 0.000000 8 H 2.152882 1.087579 0.000000 9 H 1.086684 2.153341 2.474140 0.000000 10 H 2.158674 3.404278 4.300403 2.491741 0.000000 11 H 3.397274 3.866606 4.954176 4.299978 2.484581 12 C 4.290699 3.791857 4.667317 5.377299 4.655252 13 O 5.099287 4.643320 5.497746 6.171562 5.288640 14 H 4.847567 4.268074 5.060441 5.911651 5.267859 15 H 4.480314 3.275420 3.507168 5.371098 5.915079 16 H 4.465139 3.254351 3.475240 5.351833 5.913801 17 H 4.024576 2.630292 2.361328 4.692458 5.900405 11 12 13 14 15 11 H 0.000000 12 C 2.690024 0.000000 13 O 3.149000 1.212238 0.000000 14 H 3.341242 1.114332 2.017667 0.000000 15 H 4.935863 2.885844 3.716555 2.684263 0.000000 16 H 4.946611 2.945637 3.303183 3.326424 1.763252 17 H 5.556663 4.023934 4.736677 4.186126 1.767904 16 17 16 H 0.000000 17 H 1.770440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6578039 1.4799295 0.9871729 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9541422812 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000053 -0.000119 -0.000008 Rot= 1.000000 0.000020 0.000019 0.000101 Ang= 0.01 deg. 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) = -384.876172988 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019287 0.000012324 -0.000015416 2 6 -0.000027912 0.000002148 0.000026942 3 6 0.000415090 0.005215315 0.001216522 4 6 0.000250829 -0.003232206 0.000221050 5 6 0.000004553 0.000004398 -0.000014420 6 6 0.000002421 0.000001250 0.000002683 7 6 0.000010117 -0.000001054 -0.000000163 8 1 -0.000002183 -0.000000001 0.000002118 9 1 -0.000003720 -0.000001565 -0.000004814 10 1 0.000001713 -0.000002352 0.000000780 11 1 0.000006259 0.000000749 -0.000008724 12 6 -0.002367750 -0.003150784 -0.004829355 13 8 0.001692100 0.001151257 0.003404582 14 1 0.000007515 0.000011225 -0.000013516 15 1 -0.000004564 -0.000000836 0.000008984 16 1 -0.000002539 -0.000003818 0.000004526 17 1 -0.000001217 -0.000006052 -0.000001781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215315 RMS 0.001357984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004319666 RMS 0.000644540 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 14 out of 61 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= -1.86D-07 DEPred=-1.47D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.35D-03 DXMaxT set to 5.45D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00076 0.01192 0.01840 0.01981 0.02129 Eigenvalues --- 0.02146 0.02158 0.02268 0.02364 0.02786 Eigenvalues --- 0.04198 0.06992 0.07050 0.13110 0.14782 Eigenvalues --- 0.15166 0.15455 0.15990 0.16079 0.16249 Eigenvalues --- 0.16346 0.16583 0.21562 0.22184 0.23142 Eigenvalues --- 0.25030 0.25570 0.31986 0.32728 0.33009 Eigenvalues --- 0.33952 0.34214 0.34475 0.35167 0.35197 Eigenvalues --- 0.35268 0.35513 0.41669 0.42967 0.43907 Eigenvalues --- 0.47116 0.47751 0.50247 0.904361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.26594034D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64393 -0.72449 0.08056 Iteration 1 RMS(Cart)= 0.00075124 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00000 -0.00001 0.00004 0.00003 2.85785 R2 2.07509 -0.00001 -0.00000 -0.00001 -0.00001 2.07508 R3 2.07223 0.00000 -0.00001 -0.00001 -0.00002 2.07221 R4 2.06729 0.00000 0.00001 -0.00000 0.00001 2.06730 R5 2.66245 -0.00002 -0.00003 0.00001 -0.00002 2.66243 R6 2.64342 -0.00001 -0.00008 0.00005 -0.00003 2.64340 R7 2.64284 0.00000 0.00006 0.00001 0.00007 2.64291 R8 2.83891 -0.00003 -0.00009 -0.00003 -0.00012 2.83879 R9 2.63641 -0.00001 -0.00005 0.00003 -0.00002 2.63639 R10 2.05402 0.00000 -0.00000 0.00001 0.00000 2.05402 R11 2.63449 0.00002 -0.00001 0.00001 -0.00001 2.63448 R12 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R13 2.63817 0.00001 0.00001 -0.00001 0.00000 2.63817 R14 2.05354 0.00000 -0.00001 0.00001 0.00000 2.05354 R15 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R16 2.29080 0.00000 0.00001 0.00001 0.00001 2.29081 R17 2.10578 0.00002 0.00003 0.00003 0.00006 2.10584 A1 1.95066 -0.00001 -0.00011 0.00001 -0.00010 1.95056 A2 1.94678 -0.00001 0.00001 -0.00002 -0.00001 1.94677 A3 1.93798 0.00000 0.00003 -0.00000 0.00002 1.93800 A4 1.86605 0.00001 0.00008 0.00002 0.00010 1.86615 A5 1.87643 0.00000 0.00000 0.00001 0.00002 1.87645 A6 1.88225 -0.00000 -0.00000 -0.00002 -0.00002 1.88223 A7 2.11113 0.00000 -0.00004 -0.00007 -0.00011 2.11102 A8 2.11063 0.00003 0.00003 0.00007 0.00010 2.11073 A9 2.06128 -0.00003 0.00001 0.00000 0.00001 2.06129 A10 2.10450 0.00007 0.00000 -0.00002 -0.00002 2.10448 A11 2.09695 0.00003 0.00027 -0.00001 0.00025 2.09721 A12 2.07929 -0.00003 -0.00027 0.00003 -0.00024 2.07904 A13 2.10150 -0.00004 -0.00001 0.00000 -0.00000 2.10149 A14 2.08457 0.00001 -0.00004 -0.00005 -0.00009 2.08448 A15 2.09708 0.00003 0.00005 0.00005 0.00010 2.09718 A16 2.08589 -0.00000 -0.00003 0.00003 0.00000 2.08589 A17 2.09467 -0.00000 -0.00005 0.00002 -0.00002 2.09464 A18 2.10263 0.00000 0.00007 -0.00005 0.00002 2.10265 A19 2.09464 0.00002 0.00004 -0.00004 0.00000 2.09464 A20 2.09797 -0.00000 0.00005 0.00001 0.00006 2.09803 A21 2.09057 -0.00001 -0.00008 0.00002 -0.00006 2.09052 A22 2.11823 -0.00000 -0.00002 0.00002 0.00001 2.11824 A23 2.07633 0.00000 0.00001 0.00002 0.00003 2.07636 A24 2.08862 -0.00000 0.00000 -0.00004 -0.00004 2.08858 A25 2.17243 0.00003 -0.00002 0.00002 -0.00000 2.17243 A26 2.01216 0.00004 0.00012 -0.00006 0.00007 2.01223 A27 2.09820 0.00003 -0.00010 0.00004 -0.00006 2.09813 D1 -1.03594 0.00002 -0.00196 -0.00001 -0.00197 -1.03791 D2 2.12461 -0.00002 -0.00210 -0.00001 -0.00211 2.12250 D3 1.05207 0.00002 -0.00193 0.00001 -0.00192 1.05016 D4 -2.07056 -0.00002 -0.00207 0.00001 -0.00206 -2.07262 D5 -3.13114 0.00002 -0.00190 -0.00003 -0.00193 -3.13308 D6 0.02941 -0.00002 -0.00205 -0.00003 -0.00208 0.02733 D7 3.13013 0.00048 -0.00023 -0.00002 -0.00025 3.12988 D8 0.06429 -0.00067 -0.00011 0.00002 -0.00008 0.06420 D9 -0.02990 0.00052 -0.00009 -0.00002 -0.00010 -0.03000 D10 -3.09574 -0.00063 0.00003 0.00003 0.00006 -3.09568 D11 -3.13792 -0.00016 0.00009 0.00015 0.00024 -3.13768 D12 0.00023 -0.00009 0.00018 0.00002 0.00020 0.00043 D13 0.02210 -0.00020 -0.00005 0.00015 0.00010 0.02220 D14 -3.12293 -0.00013 0.00004 0.00002 0.00006 -3.12287 D15 0.02068 -0.00054 0.00013 -0.00009 0.00004 0.02072 D16 -3.12997 -0.00046 0.00010 -0.00005 0.00004 -3.12993 D17 3.08727 0.00061 0.00003 -0.00013 -0.00010 3.08718 D18 -0.06337 0.00068 -0.00000 -0.00010 -0.00010 -0.06347 D19 -1.85490 -0.00318 -0.00011 -0.00005 -0.00015 -1.85505 D20 1.25632 0.00056 -0.00021 -0.00001 -0.00022 1.25610 D21 1.36136 -0.00432 -0.00000 0.00000 -0.00000 1.36136 D22 -1.81061 -0.00057 -0.00010 0.00003 -0.00007 -1.81068 D23 -0.00274 0.00022 -0.00003 0.00006 0.00003 -0.00271 D24 3.13823 0.00014 -0.00004 -0.00004 -0.00008 3.13815 D25 -3.13521 0.00014 0.00000 0.00003 0.00003 -3.13518 D26 0.00575 0.00007 -0.00001 -0.00007 -0.00008 0.00568 D27 -0.00520 0.00011 -0.00011 0.00007 -0.00004 -0.00524 D28 3.13896 -0.00004 0.00001 -0.00009 -0.00008 3.13888 D29 3.13702 0.00018 -0.00010 0.00017 0.00007 3.13709 D30 -0.00200 0.00003 0.00002 0.00000 0.00003 -0.00197 D31 -0.00480 -0.00011 0.00015 -0.00018 -0.00003 -0.00483 D32 3.14026 -0.00018 0.00006 -0.00005 0.00001 3.14027 D33 3.13424 0.00003 0.00003 -0.00001 0.00001 3.13425 D34 -0.00389 -0.00004 -0.00006 0.00012 0.00005 -0.00384 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003260 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-2.665333D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041903 -0.109186 0.019600 2 6 0 -0.007309 -0.044631 1.529728 3 6 0 1.176676 -0.000548 2.292106 4 6 0 1.121938 0.073139 3.687660 5 6 0 -0.107659 0.079180 4.346756 6 6 0 -1.285468 0.014402 3.603717 7 6 0 -1.229429 -0.049536 2.210251 8 1 0 -2.151740 -0.101148 1.636224 9 1 0 -2.249324 0.015828 4.105581 10 1 0 -0.142668 0.133377 5.431222 11 1 0 2.046868 0.117241 4.256872 12 6 0 2.512608 0.066127 1.608352 13 8 0 3.292793 -0.858796 1.535087 14 1 0 2.751653 1.041083 1.124488 15 1 0 0.564618 0.756664 -0.408025 16 1 0 0.570485 -1.004820 -0.328109 17 1 0 -0.965813 -0.128376 -0.405727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512308 0.000000 3 C 2.542399 1.408895 0.000000 4 C 3.828104 2.438389 1.398570 0.000000 5 C 4.333835 2.821532 2.424347 1.395117 0.000000 6 C 3.824014 2.436926 2.789750 2.409586 1.394108 7 C 2.533534 1.398825 2.407995 2.779697 2.416524 8 H 2.724996 2.147817 3.393915 3.867265 3.399672 9 H 4.686213 3.415451 3.876395 3.397551 2.156133 10 H 5.420199 3.907898 3.407734 2.154731 1.086384 11 H 4.693147 3.418064 2.152072 1.086942 2.156737 12 C 2.942661 2.523576 1.502225 2.501506 3.790095 13 O 3.664274 3.399054 2.405747 3.196041 4.510914 14 H 3.144303 2.992468 2.220108 3.187905 4.414060 15 H 1.098085 2.173491 2.870312 4.189565 4.849627 16 H 1.096568 2.169647 2.870811 4.194341 4.846576 17 H 1.093967 2.161418 3.447449 4.599471 4.833798 6 7 8 9 10 6 C 0.000000 7 C 1.396058 0.000000 8 H 2.152861 1.087580 0.000000 9 H 1.086686 2.153308 2.474052 0.000000 10 H 2.158685 3.404286 4.300394 2.491815 0.000000 11 H 3.397301 3.866600 4.954170 4.300051 2.484638 12 C 4.290635 3.791900 4.667430 5.377238 4.655035 13 O 5.099233 4.643408 5.497927 6.171504 5.288351 14 H 4.847577 4.268178 5.060615 5.911669 5.267730 15 H 4.479716 3.274741 3.506194 5.370265 5.914858 16 H 4.465718 3.255078 3.476455 5.352631 5.913880 17 H 4.024700 2.630409 2.361510 4.692558 5.900513 11 12 13 14 15 11 H 0.000000 12 C 2.689644 0.000000 13 O 3.148506 1.212245 0.000000 14 H 3.340964 1.114364 2.017663 0.000000 15 H 4.936314 2.887436 3.718647 2.685631 0.000000 16 H 4.945784 2.944257 3.302087 3.324643 1.763306 17 H 5.556654 4.024147 4.736665 4.186734 1.767914 16 17 16 H 0.000000 17 H 1.770421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6576396 1.4799821 0.9871714 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9543674180 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000103 -0.000075 0.000020 Rot= 1.000000 0.000008 0.000014 0.000044 Ang= 0.01 deg. 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) = -384.876173017 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003235 0.000001109 -0.000000665 2 6 -0.000001891 -0.000000082 0.000000859 3 6 0.000400896 0.005231654 0.001291679 4 6 0.000252045 -0.003235652 0.000185346 5 6 0.000005464 -0.000001536 -0.000000504 6 6 -0.000002252 -0.000001379 -0.000003589 7 6 0.000001396 0.000001828 0.000002002 8 1 0.000000168 -0.000000937 -0.000001480 9 1 0.000000977 -0.000000153 0.000000346 10 1 -0.000001622 0.000000463 0.000000421 11 1 -0.000000728 -0.000000197 -0.000000269 12 6 -0.002346881 -0.003147303 -0.004888266 13 8 0.001690239 0.001153467 0.003412411 14 1 -0.000000507 0.000000364 -0.000000099 15 1 -0.000000517 -0.000000129 0.000001572 16 1 0.000000228 -0.000000849 0.000000759 17 1 -0.000000250 -0.000000667 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005231654 RMS 0.001364158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327134 RMS 0.000645598 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 14 out of 61 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= -2.97D-08 DEPred=-2.67D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.99D-03 DXMaxT set to 5.45D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00073 0.01098 0.01824 0.01980 0.02130 Eigenvalues --- 0.02155 0.02157 0.02274 0.02361 0.02789 Eigenvalues --- 0.04204 0.06993 0.07039 0.13176 0.14633 Eigenvalues --- 0.15015 0.15535 0.15974 0.16086 0.16251 Eigenvalues --- 0.16562 0.16825 0.21464 0.22190 0.23074 Eigenvalues --- 0.24885 0.25659 0.31750 0.32462 0.33020 Eigenvalues --- 0.33953 0.34214 0.34444 0.35168 0.35205 Eigenvalues --- 0.35269 0.35506 0.41711 0.43011 0.43894 Eigenvalues --- 0.47111 0.47788 0.50318 0.904431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.28096229D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.07434 -0.09326 0.01893 0.00000 Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85785 -0.00000 0.00000 -0.00000 -0.00000 2.85785 R2 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 R3 2.07221 0.00000 -0.00000 0.00000 0.00000 2.07221 R4 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R5 2.66243 -0.00002 0.00000 -0.00000 -0.00000 2.66242 R6 2.64340 -0.00000 -0.00000 -0.00000 -0.00001 2.64339 R7 2.64291 -0.00001 0.00000 0.00000 0.00001 2.64292 R8 2.83879 -0.00000 -0.00001 0.00000 -0.00000 2.83879 R9 2.63639 -0.00000 -0.00000 -0.00001 -0.00001 2.63638 R10 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R11 2.63448 0.00002 -0.00000 0.00000 0.00000 2.63449 R12 2.05297 0.00000 0.00000 0.00000 0.00000 2.05297 R13 2.63817 0.00002 0.00000 -0.00000 -0.00000 2.63816 R14 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 R15 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R16 2.29081 0.00000 0.00000 0.00000 0.00000 2.29081 R17 2.10584 0.00000 0.00000 -0.00000 0.00000 2.10584 A1 1.95056 -0.00000 -0.00000 -0.00001 -0.00001 1.95054 A2 1.94677 -0.00000 -0.00000 -0.00000 -0.00000 1.94677 A3 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A4 1.86615 0.00000 0.00001 0.00001 0.00001 1.86616 A5 1.87645 0.00000 0.00000 0.00000 0.00000 1.87645 A6 1.88223 0.00000 -0.00000 0.00000 -0.00000 1.88223 A7 2.11102 0.00002 -0.00001 -0.00001 -0.00001 2.11101 A8 2.11073 0.00002 0.00001 0.00001 0.00001 2.11074 A9 2.06129 -0.00004 0.00000 0.00000 0.00000 2.06130 A10 2.10448 0.00008 -0.00000 0.00000 0.00000 2.10448 A11 2.09721 -0.00000 0.00001 -0.00001 -0.00001 2.09720 A12 2.07904 0.00000 -0.00001 0.00001 0.00000 2.07905 A13 2.10149 -0.00004 0.00000 -0.00000 -0.00000 2.10149 A14 2.08448 0.00002 -0.00001 0.00001 -0.00000 2.08448 A15 2.09718 0.00002 0.00001 -0.00000 0.00000 2.09718 A16 2.08589 -0.00000 0.00000 -0.00000 -0.00000 2.08589 A17 2.09464 0.00000 -0.00000 0.00001 0.00001 2.09465 A18 2.10265 0.00000 -0.00000 -0.00001 -0.00001 2.10265 A19 2.09464 0.00001 -0.00000 0.00000 0.00000 2.09464 A20 2.09803 -0.00001 0.00000 -0.00001 -0.00001 2.09802 A21 2.09052 -0.00001 -0.00000 0.00001 0.00000 2.09052 A22 2.11824 -0.00000 0.00000 -0.00000 -0.00000 2.11823 A23 2.07636 -0.00000 0.00000 -0.00001 -0.00000 2.07636 A24 2.08858 0.00000 -0.00000 0.00001 0.00001 2.08859 A25 2.17243 0.00003 0.00000 0.00000 0.00000 2.17243 A26 2.01223 0.00003 -0.00000 -0.00000 -0.00000 2.01222 A27 2.09813 0.00003 -0.00000 0.00000 -0.00000 2.09813 D1 -1.03791 0.00002 -0.00009 0.00000 -0.00008 -1.03799 D2 2.12250 -0.00002 -0.00009 -0.00000 -0.00010 2.12240 D3 1.05016 0.00002 -0.00008 0.00000 -0.00008 1.05008 D4 -2.07262 -0.00002 -0.00009 -0.00000 -0.00009 -2.07272 D5 -3.13308 0.00002 -0.00008 0.00000 -0.00008 -3.13316 D6 0.02733 -0.00002 -0.00009 -0.00000 -0.00009 0.02723 D7 3.12988 0.00048 -0.00002 -0.00001 -0.00003 3.12985 D8 0.06420 -0.00067 0.00001 0.00000 0.00001 0.06421 D9 -0.03000 0.00052 -0.00001 -0.00001 -0.00002 -0.03002 D10 -3.09568 -0.00063 0.00001 0.00000 0.00002 -3.09566 D11 -3.13768 -0.00016 0.00002 -0.00002 -0.00001 -3.13769 D12 0.00043 -0.00009 0.00001 0.00001 0.00002 0.00045 D13 0.02220 -0.00020 0.00001 -0.00003 -0.00002 0.02218 D14 -3.12287 -0.00013 0.00000 0.00001 0.00001 -3.12286 D15 0.02072 -0.00054 0.00000 0.00004 0.00004 0.02076 D16 -3.12993 -0.00047 0.00000 0.00000 0.00001 -3.12992 D17 3.08718 0.00061 -0.00002 0.00002 0.00000 3.08718 D18 -0.06347 0.00068 -0.00002 -0.00001 -0.00003 -0.06350 D19 -1.85505 -0.00319 -0.00002 -0.00002 -0.00004 -1.85509 D20 1.25610 0.00057 -0.00004 -0.00001 -0.00005 1.25605 D21 1.36136 -0.00433 -0.00000 0.00000 -0.00000 1.36136 D22 -1.81068 -0.00057 -0.00002 -0.00000 -0.00001 -1.81069 D23 -0.00271 0.00022 0.00000 -0.00003 -0.00003 -0.00274 D24 3.13815 0.00014 -0.00000 -0.00001 -0.00001 3.13814 D25 -3.13518 0.00014 0.00000 0.00000 0.00000 -3.13518 D26 0.00568 0.00007 -0.00001 0.00003 0.00002 0.00570 D27 -0.00524 0.00011 -0.00000 0.00000 -0.00000 -0.00524 D28 3.13888 -0.00004 -0.00001 0.00002 0.00001 3.13889 D29 3.13709 0.00018 0.00000 -0.00002 -0.00002 3.13707 D30 -0.00197 0.00003 0.00000 -0.00001 -0.00000 -0.00198 D31 -0.00483 -0.00011 -0.00000 0.00003 0.00003 -0.00480 D32 3.14027 -0.00018 0.00000 -0.00000 -0.00000 3.14027 D33 3.13425 0.00003 -0.00000 0.00001 0.00001 3.13426 D34 -0.00384 -0.00004 0.00000 -0.00002 -0.00001 -0.00385 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.197222D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3986 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2122 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1144 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7587 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.542 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0392 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9226 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5127 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.8436 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9525 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9357 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1034 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5779 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 120.161 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1204 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4067 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4317 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1595 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5125 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0142 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4733 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0139 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2082 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7777 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.366 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9669 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6668 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.4709 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.292 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2142 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -59.4676 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.6101 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.1696 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.7527 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.512 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.5657 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.3289 -DE/DX = 0.0005 ! ! D8 D(1,2,3,12) 3.6787 -DE/DX = -0.0007 ! ! D9 D(7,2,3,4) -1.7191 -DE/DX = 0.0005 ! ! D10 D(7,2,3,12) -177.3693 -DE/DX = -0.0006 ! ! D11 D(1,2,7,6) -179.7758 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 0.0248 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.2719 -DE/DX = -0.0002 ! ! D14 D(3,2,7,8) -178.9274 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 1.1871 -DE/DX = -0.0005 ! ! D16 D(2,3,4,11) -179.3315 -DE/DX = -0.0005 ! ! D17 D(12,3,4,5) 176.8822 -DE/DX = 0.0006 ! ! D18 D(12,3,4,11) -3.6365 -DE/DX = 0.0007 ! ! D19 D(2,3,12,13) -106.2867 -DE/DX = -0.0032 ! ! D20 D(2,3,12,14) 71.9692 -DE/DX = 0.0006 ! ! D21 D(4,3,12,13) 77.9999 -DE/DX = -0.0043 ! ! D22 D(4,3,12,14) -103.7441 -DE/DX = -0.0006 ! ! D23 D(3,4,5,6) -0.1552 -DE/DX = 0.0002 ! ! D24 D(3,4,5,10) 179.8028 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.6327 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.3252 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.3001 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.8446 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.7422 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.1131 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.2766 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9241 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.5793 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.2199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01034931 RMS(Int)= 0.00772547 Iteration 2 RMS(Cart)= 0.00020545 RMS(Int)= 0.00772224 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772224 Iteration 1 RMS(Cart)= 0.00442142 RMS(Int)= 0.00327711 Iteration 2 RMS(Cart)= 0.00188300 RMS(Int)= 0.00365550 Iteration 3 RMS(Cart)= 0.00080061 RMS(Int)= 0.00400793 Iteration 4 RMS(Cart)= 0.00034019 RMS(Int)= 0.00418290 Iteration 5 RMS(Cart)= 0.00014451 RMS(Int)= 0.00426109 Iteration 6 RMS(Cart)= 0.00006138 RMS(Int)= 0.00429496 Iteration 7 RMS(Cart)= 0.00002607 RMS(Int)= 0.00430945 Iteration 8 RMS(Cart)= 0.00001107 RMS(Int)= 0.00431563 Iteration 9 RMS(Cart)= 0.00000470 RMS(Int)= 0.00431826 Iteration 10 RMS(Cart)= 0.00000200 RMS(Int)= 0.00431937 Iteration 11 RMS(Cart)= 0.00000085 RMS(Int)= 0.00431985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049985 -0.112169 0.023966 2 6 0 -0.002762 -0.049858 1.534068 3 6 0 1.180169 -0.011555 2.298880 4 6 0 1.119970 0.074220 3.693784 5 6 0 -0.111382 0.082482 4.349555 6 6 0 -1.287032 0.014131 3.603910 7 6 0 -1.226880 -0.052418 2.210995 8 1 0 -2.147575 -0.102643 1.634253 9 1 0 -2.252296 0.018113 4.103044 10 1 0 -0.149305 0.142828 5.433601 11 1 0 2.042989 0.124324 4.265595 12 6 0 2.516736 0.072185 1.618241 13 8 0 3.267196 -0.867900 1.466173 14 1 0 2.743963 1.051967 1.138434 15 1 0 0.576556 0.752669 -0.400965 16 1 0 0.576528 -1.008957 -0.323863 17 1 0 -0.956730 -0.127418 -0.403888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512307 0.000000 3 C 2.542179 1.409159 0.000000 4 C 3.827162 2.437272 1.398834 0.000000 5 C 4.332972 2.820688 2.425327 1.395110 0.000000 6 C 3.823554 2.436737 2.791208 2.409429 1.393848 7 C 2.533189 1.398822 2.408999 2.778922 2.415777 8 H 2.724405 2.147800 3.394687 3.866497 3.399003 9 H 4.685760 3.415357 3.877848 3.397473 2.156021 10 H 5.419308 3.907040 3.408491 2.154700 1.086387 11 H 4.692485 3.417115 2.151950 1.086942 2.156413 12 C 2.942883 2.523855 1.502230 2.501767 3.790407 13 O 3.605764 3.371413 2.404665 3.234257 4.542236 14 H 3.139231 2.985807 2.218822 3.181691 4.405020 15 H 1.098084 2.173480 2.870114 4.185996 4.846634 16 H 1.096568 2.169645 2.870188 4.196438 4.848227 17 H 1.093968 2.161422 3.447422 4.598288 4.832587 6 7 8 9 10 6 C 0.000000 7 C 1.395801 0.000000 8 H 2.152607 1.087581 0.000000 9 H 1.086686 2.153208 2.473960 0.000000 10 H 2.158416 3.403599 4.299813 2.491688 0.000000 11 H 3.396913 3.865834 4.953414 4.299672 2.484096 12 C 4.291259 3.792301 4.667613 5.377810 4.655077 13 O 5.107729 4.627796 5.471162 6.180850 5.332405 14 H 4.837830 4.258832 5.050357 5.900879 5.257946 15 H 4.478552 3.274581 3.506360 5.369179 5.911087 16 H 4.466203 3.254651 3.475106 5.353002 5.916236 17 H 4.023876 2.629870 2.360666 4.691706 5.899259 11 12 13 14 15 11 H 0.000000 12 C 2.689914 0.000000 13 O 3.212469 1.212466 0.000000 14 H 3.336319 1.114370 2.016699 0.000000 15 H 4.931737 2.881762 3.654038 2.675253 0.000000 16 H 4.949542 2.950431 3.234782 3.329188 1.763313 17 H 5.555697 4.024154 4.678354 4.179095 1.767917 16 17 16 H 0.000000 17 H 1.770423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6842686 1.4728539 0.9882624 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.0529803749 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.019056 0.006690 -0.004085 Rot= 0.999997 -0.000992 -0.001931 0.000811 Ang= -0.27 deg. 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) = -384.875103061 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086580 -0.000147061 -0.000106059 2 6 0.000626154 -0.000980791 -0.000757752 3 6 0.000830905 0.008177462 0.004882742 4 6 0.000024495 -0.003524606 0.000024610 5 6 0.000092406 -0.000169126 0.000271329 6 6 -0.000114710 0.000137551 0.000096999 7 6 0.000159085 -0.000036777 0.000059066 8 1 0.000061691 0.000022901 -0.000053904 9 1 0.000001705 -0.000022115 0.000002636 10 1 -0.000010412 -0.000024611 0.000017465 11 1 -0.000007207 0.000020548 0.000157474 12 6 -0.006706891 -0.006616780 -0.013610751 13 8 0.003335998 0.001876913 0.005829054 14 1 0.001747536 0.001181193 0.003127297 15 1 -0.000004170 -0.000020215 -0.000030501 16 1 0.000070391 0.000090311 0.000060934 17 1 -0.000020397 0.000035203 0.000029360 ------------------------------------------------------------------- Cartesian Forces: Max 0.013610751 RMS 0.002946941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007428913 RMS 0.001277943 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.01099 0.01824 0.01980 0.02130 Eigenvalues --- 0.02155 0.02157 0.02274 0.02361 0.02789 Eigenvalues --- 0.04231 0.06993 0.07039 0.13178 0.14632 Eigenvalues --- 0.15017 0.15536 0.15974 0.16086 0.16252 Eigenvalues --- 0.16561 0.16826 0.21470 0.22190 0.23069 Eigenvalues --- 0.24871 0.25656 0.31750 0.32462 0.33020 Eigenvalues --- 0.33953 0.34214 0.34444 0.35168 0.35205 Eigenvalues --- 0.35269 0.35506 0.41708 0.43006 0.43892 Eigenvalues --- 0.47111 0.47787 0.50317 0.904431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.53830538D-04 EMin= 7.26566844D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02699354 RMS(Int)= 0.00145654 Iteration 2 RMS(Cart)= 0.00137775 RMS(Int)= 0.00029328 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00029327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029327 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85785 0.00005 0.00000 -0.00023 -0.00023 2.85762 R2 2.07508 -0.00001 0.00000 0.00012 0.00012 2.07520 R3 2.07221 -0.00006 0.00000 -0.00015 -0.00015 2.07206 R4 2.06730 0.00001 0.00000 -0.00001 -0.00001 2.06729 R5 2.66292 -0.00030 0.00000 -0.00185 -0.00182 2.66111 R6 2.64339 -0.00000 0.00000 0.00017 0.00017 2.64356 R7 2.64341 0.00009 0.00000 -0.00103 -0.00100 2.64242 R8 2.83880 0.00047 0.00000 0.00387 0.00387 2.84268 R9 2.63638 0.00002 0.00000 0.00034 0.00035 2.63672 R10 2.05402 0.00008 0.00000 0.00016 0.00016 2.05418 R11 2.63399 0.00012 0.00000 0.00028 0.00025 2.63424 R12 2.05297 0.00002 0.00000 0.00002 0.00002 2.05299 R13 2.63768 0.00027 0.00000 0.00020 0.00017 2.63785 R14 2.05354 -0.00000 0.00000 -0.00006 -0.00006 2.05347 R15 2.05523 -0.00002 0.00000 -0.00002 -0.00002 2.05521 R16 2.29123 -0.00012 0.00000 -0.00117 -0.00117 2.29006 R17 2.10585 0.00005 0.00000 0.00033 0.00033 2.10619 A1 1.95054 0.00005 0.00000 -0.00044 -0.00044 1.95010 A2 1.94677 -0.00006 0.00000 -0.00114 -0.00114 1.94563 A3 1.93800 -0.00003 0.00000 0.00056 0.00056 1.93857 A4 1.86616 -0.00003 0.00000 -0.00005 -0.00005 1.86612 A5 1.87645 -0.00001 0.00000 0.00009 0.00009 1.87655 A6 1.88223 0.00009 0.00000 0.00104 0.00104 1.88327 A7 2.11040 0.00024 0.00000 -0.00034 -0.00037 2.11003 A8 2.11025 0.00011 0.00000 0.00152 0.00150 2.11174 A9 2.06237 -0.00035 0.00000 -0.00110 -0.00105 2.06132 A10 2.10222 0.00043 0.00000 0.00317 0.00293 2.10515 A11 2.09727 -0.00140 0.00000 -0.00066 -0.00105 2.09622 A12 2.07909 0.00111 0.00000 0.00179 0.00141 2.08050 A13 2.10258 -0.00006 0.00000 -0.00171 -0.00164 2.10094 A14 2.08389 0.00018 0.00000 0.00288 0.00284 2.08674 A15 2.09666 -0.00011 0.00000 -0.00115 -0.00118 2.09548 A16 2.08599 -0.00018 0.00000 0.00014 0.00014 2.08613 A17 2.09460 0.00010 0.00000 -0.00066 -0.00066 2.09394 A18 2.10259 0.00008 0.00000 0.00052 0.00052 2.10312 A19 2.09421 0.00002 0.00000 0.00028 0.00023 2.09444 A20 2.09823 -0.00001 0.00000 0.00002 0.00004 2.09827 A21 2.09073 -0.00001 0.00000 -0.00027 -0.00025 2.09048 A22 2.11829 0.00018 0.00000 -0.00004 -0.00006 2.11823 A23 2.07634 -0.00017 0.00000 -0.00023 -0.00022 2.07612 A24 2.08854 -0.00001 0.00000 0.00029 0.00029 2.08883 A25 2.17038 0.00114 0.00000 0.00175 0.00029 2.17068 A26 2.01033 0.00018 0.00000 0.00538 0.00393 2.01426 A27 2.09612 -0.00025 0.00000 0.00339 0.00193 2.09806 D1 -1.03850 0.00001 0.00000 -0.00042 -0.00042 -1.03892 D2 2.12291 -0.00002 0.00000 -0.00529 -0.00529 2.11762 D3 1.04957 -0.00004 0.00000 -0.00156 -0.00156 1.04801 D4 -2.07221 -0.00007 0.00000 -0.00643 -0.00643 -2.07864 D5 -3.13366 0.00001 0.00000 -0.00063 -0.00063 -3.13429 D6 0.02774 -0.00002 0.00000 -0.00549 -0.00550 0.02224 D7 3.11816 0.00074 0.00000 0.01755 0.01757 3.13573 D8 0.08048 -0.00101 0.00000 -0.03090 -0.03088 0.04960 D9 -0.04272 0.00077 0.00000 0.02232 0.02233 -0.02038 D10 -3.08040 -0.00099 0.00000 -0.02613 -0.02612 -3.10651 D11 -3.13374 -0.00030 0.00000 -0.00850 -0.00848 3.14097 D12 0.00266 -0.00018 0.00000 -0.00398 -0.00397 -0.00131 D13 0.02713 -0.00033 0.00000 -0.01324 -0.01322 0.01391 D14 -3.11966 -0.00021 0.00000 -0.00872 -0.00871 -3.12836 D15 0.03379 -0.00072 0.00000 -0.01806 -0.01808 0.01571 D16 -3.11867 -0.00066 0.00000 -0.01559 -0.01561 -3.13429 D17 3.07254 0.00087 0.00000 0.02974 0.02979 3.10233 D18 -0.07992 0.00093 0.00000 0.03222 0.03226 -0.04766 D19 -1.77806 -0.00573 0.00000 0.04789 0.04786 -1.73020 D20 1.24228 0.00445 0.00000 0.14813 0.14813 1.39041 D21 1.46607 -0.00743 0.00000 0.00000 0.00000 1.46608 D22 -1.79677 0.00275 0.00000 0.10024 0.10027 -1.69650 D23 -0.00797 0.00023 0.00000 0.00404 0.00404 -0.00393 D24 3.13465 0.00017 0.00000 0.00241 0.00240 3.13705 D25 -3.13862 0.00016 0.00000 0.00153 0.00153 -3.13708 D26 0.00400 0.00010 0.00000 -0.00010 -0.00010 0.00390 D27 -0.00784 0.00022 0.00000 0.00523 0.00522 -0.00262 D28 3.13982 -0.00003 0.00000 0.00087 0.00087 3.14069 D29 3.13273 0.00028 0.00000 0.00687 0.00686 3.13959 D30 -0.00280 0.00003 0.00000 0.00251 0.00251 -0.00029 D31 -0.00211 -0.00017 0.00000 -0.00047 -0.00046 -0.00257 D32 -3.13848 -0.00029 0.00000 -0.00502 -0.00500 3.13971 D33 3.13344 0.00008 0.00000 0.00388 0.00387 3.13731 D34 -0.00292 -0.00004 0.00000 -0.00067 -0.00067 -0.00359 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.153065 0.001800 NO RMS Displacement 0.027149 0.001200 NO Predicted change in Energy=-4.446131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043057 -0.117524 0.020311 2 6 0 -0.008065 -0.045277 1.529904 3 6 0 1.174991 0.012578 2.291516 4 6 0 1.120789 0.086294 3.686825 5 6 0 -0.108872 0.084701 4.346200 6 6 0 -1.286480 0.013748 3.603647 7 6 0 -1.230270 -0.051885 2.210435 8 1 0 -2.152219 -0.108868 1.636347 9 1 0 -2.250264 0.010899 4.105569 10 1 0 -0.143259 0.137951 5.430747 11 1 0 2.044593 0.137105 4.257466 12 6 0 2.512357 0.067603 1.605017 13 8 0 3.236919 -0.889775 1.440681 14 1 0 2.811098 1.069748 1.219432 15 1 0 0.558223 0.751037 -0.411125 16 1 0 0.581353 -1.009771 -0.320893 17 1 0 -0.963820 -0.148563 -0.406296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512185 0.000000 3 C 2.540979 1.408198 0.000000 4 C 3.827059 2.438019 1.398306 0.000000 5 C 4.333277 2.821096 2.423887 1.395293 0.000000 6 C 3.824291 2.436851 2.789360 2.409798 1.393980 7 C 2.534229 1.398911 2.407490 2.779623 2.416129 8 H 2.725965 2.147736 3.393275 3.867186 3.399417 9 H 4.686699 3.415357 3.875972 3.397798 2.156133 10 H 5.419668 3.907484 3.407092 2.154472 1.086398 11 H 4.693023 3.418518 2.153294 1.087026 2.155929 12 C 2.939900 2.524067 1.504280 2.504144 3.792785 13 O 3.579746 3.354260 2.406181 3.236646 4.537175 14 H 3.241845 3.047517 2.223471 3.148389 4.390128 15 H 1.098149 2.173107 2.868797 4.189459 4.849862 16 H 1.096489 2.168665 2.867452 4.189768 4.843143 17 H 1.093964 2.161714 3.446545 4.599391 4.834415 6 7 8 9 10 6 C 0.000000 7 C 1.395889 0.000000 8 H 2.152860 1.087572 0.000000 9 H 1.086652 2.153105 2.474068 0.000000 10 H 2.158860 3.404121 4.300501 2.492330 0.000000 11 H 3.396873 3.866624 4.954190 4.299395 2.482597 12 C 4.292854 3.793161 4.668018 5.379455 4.657624 13 O 5.094695 4.609811 5.448936 6.166200 5.329395 14 H 4.856930 4.309618 5.118347 5.921853 5.227968 15 H 4.479389 3.273526 3.504009 5.369910 5.915693 16 H 4.465244 3.256861 3.480636 5.352886 5.909627 17 H 4.026177 2.632039 2.363527 4.694390 5.901397 11 12 13 14 15 11 H 0.000000 12 C 2.694276 0.000000 13 O 3.226515 1.211845 0.000000 14 H 3.269099 1.114547 2.017425 0.000000 15 H 4.937809 2.889732 3.646487 2.799240 0.000000 16 H 4.941434 2.932344 3.188977 3.415957 1.763270 17 H 5.557233 4.021930 4.648326 4.286873 1.768027 16 17 16 H 0.000000 17 H 1.771026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6857999 1.4742545 0.9910666 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.1298970574 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.021973 -0.000091 -0.007594 Rot= 0.999998 0.000448 -0.001546 0.001396 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875550569 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021142 0.000009962 -0.000104679 2 6 -0.000098402 -0.000129711 -0.000076168 3 6 0.000563734 0.003442655 0.000881673 4 6 0.000124142 -0.002049029 0.000042843 5 6 0.000078383 -0.000010517 0.000027685 6 6 -0.000103876 0.000029523 0.000001226 7 6 0.000001697 -0.000061052 -0.000003180 8 1 -0.000011033 0.000011877 0.000010590 9 1 -0.000004991 0.000000529 0.000034315 10 1 -0.000046121 -0.000018079 -0.000002106 11 1 0.000048313 0.000029211 -0.000004726 12 6 -0.001714718 -0.001587398 -0.003170037 13 8 0.001167860 0.000345695 0.002165504 14 1 0.000037317 -0.000014743 0.000177429 15 1 -0.000034730 -0.000023059 -0.000017953 16 1 -0.000022744 0.000028732 0.000024256 17 1 -0.000005974 -0.000004595 0.000013327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442655 RMS 0.000873977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002735386 RMS 0.000412550 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-04 DEPred=-4.45D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 9.1684D-01 5.9915D-01 Trust test= 1.01D+00 RLast= 2.00D-01 DXMaxT set to 5.99D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.01075 0.01820 0.01983 0.02130 Eigenvalues --- 0.02155 0.02157 0.02275 0.02362 0.02789 Eigenvalues --- 0.04190 0.07000 0.07039 0.13221 0.14637 Eigenvalues --- 0.15014 0.15538 0.15975 0.16086 0.16253 Eigenvalues --- 0.16569 0.16855 0.21472 0.22189 0.23077 Eigenvalues --- 0.24893 0.25678 0.31757 0.32461 0.33019 Eigenvalues --- 0.33953 0.34214 0.34444 0.35168 0.35205 Eigenvalues --- 0.35269 0.35506 0.41711 0.43050 0.43895 Eigenvalues --- 0.47116 0.47791 0.50338 0.904481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.94746373D-06 EMin= 7.26486470D-04 Quartic linear search produced a step of 0.06337. Iteration 1 RMS(Cart)= 0.00470801 RMS(Int)= 0.00002725 Iteration 2 RMS(Cart)= 0.00001952 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001988 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85762 0.00008 -0.00001 0.00026 0.00025 2.85786 R2 2.07520 -0.00003 0.00001 -0.00006 -0.00005 2.07515 R3 2.07206 -0.00004 -0.00001 -0.00015 -0.00016 2.07190 R4 2.06729 0.00000 -0.00000 0.00001 0.00001 2.06730 R5 2.66111 0.00024 -0.00012 0.00039 0.00027 2.66138 R6 2.64356 0.00007 0.00001 0.00019 0.00020 2.64376 R7 2.64242 -0.00005 -0.00006 -0.00003 -0.00009 2.64232 R8 2.84268 -0.00012 0.00025 -0.00052 -0.00027 2.84241 R9 2.63672 0.00003 0.00002 0.00008 0.00010 2.63683 R10 2.05418 0.00004 0.00001 0.00009 0.00010 2.05428 R11 2.63424 0.00005 0.00002 0.00006 0.00007 2.63431 R12 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05300 R13 2.63785 0.00004 0.00001 0.00004 0.00005 2.63790 R14 2.05347 0.00002 -0.00000 0.00006 0.00006 2.05353 R15 2.05521 0.00000 -0.00000 0.00001 0.00001 2.05522 R16 2.29006 0.00013 -0.00007 0.00026 0.00018 2.29024 R17 2.10619 -0.00006 0.00002 -0.00022 -0.00020 2.10599 A1 1.95010 0.00006 -0.00003 0.00020 0.00017 1.95027 A2 1.94563 -0.00002 -0.00007 -0.00002 -0.00009 1.94554 A3 1.93857 -0.00003 0.00004 -0.00029 -0.00025 1.93831 A4 1.86612 -0.00000 -0.00000 0.00029 0.00029 1.86641 A5 1.87655 -0.00001 0.00001 -0.00009 -0.00009 1.87646 A6 1.88327 0.00001 0.00007 -0.00008 -0.00001 1.88325 A7 2.11003 0.00013 -0.00002 0.00029 0.00027 2.11029 A8 2.11174 -0.00007 0.00009 -0.00016 -0.00007 2.11167 A9 2.06132 -0.00006 -0.00007 -0.00013 -0.00019 2.06113 A10 2.10515 0.00001 0.00019 -0.00012 0.00005 2.10520 A11 2.09622 0.00017 -0.00007 0.00129 0.00119 2.09741 A12 2.08050 -0.00014 0.00009 -0.00093 -0.00088 2.07962 A13 2.10094 0.00002 -0.00010 0.00015 0.00006 2.10100 A14 2.08674 -0.00004 0.00018 -0.00034 -0.00017 2.08657 A15 2.09548 0.00002 -0.00007 0.00019 0.00012 2.09559 A16 2.08613 0.00002 0.00001 0.00006 0.00007 2.08620 A17 2.09394 0.00004 -0.00004 0.00030 0.00025 2.09419 A18 2.10312 -0.00006 0.00003 -0.00036 -0.00032 2.10279 A19 2.09444 -0.00002 0.00001 -0.00016 -0.00015 2.09429 A20 2.09827 -0.00002 0.00000 -0.00009 -0.00009 2.09818 A21 2.09048 0.00004 -0.00002 0.00026 0.00024 2.09072 A22 2.11823 0.00003 -0.00000 0.00021 0.00020 2.11844 A23 2.07612 -0.00000 -0.00001 0.00002 0.00001 2.07613 A24 2.08883 -0.00003 0.00002 -0.00023 -0.00021 2.08862 A25 2.17068 0.00001 0.00002 -0.00071 -0.00078 2.16990 A26 2.01426 -0.00001 0.00025 0.00056 0.00071 2.01497 A27 2.09806 0.00004 0.00012 0.00013 0.00016 2.09822 D1 -1.03892 -0.00001 -0.00003 -0.00703 -0.00705 -1.04597 D2 2.11762 -0.00002 -0.00034 -0.00737 -0.00770 2.10991 D3 1.04801 0.00002 -0.00010 -0.00653 -0.00663 1.04138 D4 -2.07864 0.00000 -0.00041 -0.00688 -0.00728 -2.08592 D5 -3.13429 -0.00000 -0.00004 -0.00684 -0.00688 -3.14118 D6 0.02224 -0.00002 -0.00035 -0.00718 -0.00753 0.01471 D7 3.13573 0.00033 0.00111 0.00075 0.00186 3.13759 D8 0.04960 -0.00046 -0.00196 -0.00427 -0.00623 0.04338 D9 -0.02038 0.00034 0.00142 0.00108 0.00250 -0.01789 D10 -3.10651 -0.00045 -0.00166 -0.00393 -0.00559 -3.11211 D11 3.14097 -0.00011 -0.00054 0.00013 -0.00041 3.14056 D12 -0.00131 -0.00007 -0.00025 -0.00001 -0.00026 -0.00157 D13 0.01391 -0.00013 -0.00084 -0.00021 -0.00104 0.01287 D14 -3.12836 -0.00009 -0.00055 -0.00035 -0.00090 -3.12926 D15 0.01571 -0.00036 -0.00115 -0.00125 -0.00240 0.01331 D16 -3.13429 -0.00031 -0.00099 -0.00086 -0.00185 -3.13613 D17 3.10233 0.00044 0.00189 0.00378 0.00567 3.10800 D18 -0.04766 0.00049 0.00204 0.00418 0.00623 -0.04144 D19 -1.73020 -0.00195 0.00303 0.00497 0.00800 -1.72220 D20 1.39041 0.00055 0.00939 0.00406 0.01345 1.40386 D21 1.46608 -0.00274 0.00000 0.00000 0.00000 1.46608 D22 -1.69650 -0.00023 0.00635 -0.00091 0.00545 -1.69105 D23 -0.00393 0.00014 0.00026 0.00053 0.00079 -0.00315 D24 3.13705 0.00009 0.00015 0.00003 0.00018 3.13723 D25 -3.13708 0.00009 0.00010 0.00014 0.00023 -3.13685 D26 0.00390 0.00004 -0.00001 -0.00036 -0.00037 0.00353 D27 -0.00262 0.00008 0.00033 0.00033 0.00067 -0.00195 D28 3.14069 -0.00002 0.00006 -0.00027 -0.00022 3.14047 D29 3.13959 0.00013 0.00043 0.00084 0.00127 3.14086 D30 -0.00029 0.00003 0.00016 0.00023 0.00039 0.00010 D31 -0.00257 -0.00008 -0.00003 -0.00050 -0.00053 -0.00310 D32 3.13971 -0.00012 -0.00032 -0.00036 -0.00067 3.13903 D33 3.13731 0.00002 0.00025 0.00011 0.00035 3.13766 D34 -0.00359 -0.00002 -0.00004 0.00025 0.00020 -0.00339 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.017509 0.001800 NO RMS Displacement 0.004709 0.001200 NO Predicted change in Energy=-2.951204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041997 -0.116731 0.019490 2 6 0 -0.008463 -0.043972 1.529213 3 6 0 1.174805 0.016458 2.290564 4 6 0 1.120941 0.088380 3.685931 5 6 0 -0.108553 0.085312 4.345728 6 6 0 -1.286421 0.013727 3.603577 7 6 0 -1.230459 -0.051864 2.210326 8 1 0 -2.152598 -0.109974 1.636650 9 1 0 -2.249983 0.009537 4.105985 10 1 0 -0.142897 0.137340 5.430338 11 1 0 2.045000 0.139475 4.256233 12 6 0 2.512928 0.065733 1.605420 13 8 0 3.232181 -0.895692 1.440682 14 1 0 2.820175 1.067625 1.226218 15 1 0 0.548958 0.756038 -0.413104 16 1 0 0.587565 -1.004526 -0.321499 17 1 0 -0.965046 -0.156865 -0.405971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512316 0.000000 3 C 2.541411 1.408343 0.000000 4 C 3.827399 2.438136 1.398257 0.000000 5 C 4.333569 2.821257 2.423932 1.395349 0.000000 6 C 3.824577 2.437108 2.789560 2.409927 1.394018 7 C 2.534386 1.399019 2.407572 2.779598 2.416078 8 H 2.726078 2.147840 3.393405 3.867164 3.399317 9 H 4.687062 3.415704 3.876205 3.397909 2.156140 10 H 5.419964 3.907650 3.407217 2.154678 1.086400 11 H 4.693363 3.418626 2.153190 1.087079 2.156093 12 C 2.941762 2.524926 1.504136 2.503331 3.792339 13 O 3.578245 3.351870 2.405642 3.235255 4.534553 14 H 3.252255 3.054283 2.223742 3.145871 4.390186 15 H 1.098122 2.173322 2.872018 4.192257 4.850637 16 H 1.096403 2.168651 2.865333 4.187891 4.843071 17 H 1.093967 2.161650 3.446782 4.599473 4.834343 6 7 8 9 10 6 C 0.000000 7 C 1.395916 0.000000 8 H 2.152757 1.087575 0.000000 9 H 1.086684 2.153305 2.474142 0.000000 10 H 2.158700 3.403978 4.300248 2.491998 0.000000 11 H 3.397078 3.866650 4.954218 4.299574 2.483026 12 C 4.293063 3.793770 4.668938 5.379712 4.657095 13 O 5.091456 4.606469 5.445328 6.162580 5.326881 14 H 4.860727 4.316175 5.126760 5.926138 5.226840 15 H 4.478098 3.271302 3.499982 5.367820 5.916694 16 H 4.467089 3.259281 3.484690 5.355615 5.909404 17 H 4.026022 2.631820 2.363213 4.694304 5.901270 11 12 13 14 15 11 H 0.000000 12 C 2.692806 0.000000 13 O 3.226190 1.211941 0.000000 14 H 3.262415 1.114443 2.017512 0.000000 15 H 4.941761 2.899679 3.655738 2.818313 0.000000 16 H 4.938470 2.926687 3.179798 3.416692 1.763368 17 H 5.557368 4.023872 4.644643 4.300153 1.767951 16 17 16 H 0.000000 17 H 1.770951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6839471 1.4750181 0.9915690 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.1317358493 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001370 0.000125 -0.000439 Rot= 1.000000 0.000077 -0.000051 0.000425 Ang= 0.05 deg. 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) = -384.875553838 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019409 -0.000006338 -0.000012441 2 6 -0.000050925 -0.000011872 -0.000000351 3 6 0.000312174 0.002850810 0.000738227 4 6 0.000089182 -0.001837598 0.000089224 5 6 0.000046771 0.000007020 0.000009810 6 6 -0.000015709 -0.000010682 -0.000009344 7 6 0.000020867 -0.000000446 -0.000032416 8 1 -0.000001183 0.000002884 -0.000005084 9 1 0.000009761 0.000002777 0.000003869 10 1 -0.000007801 -0.000002341 -0.000001730 11 1 0.000006238 0.000008656 0.000003992 12 6 -0.001349427 -0.001394873 -0.002746653 13 8 0.000971309 0.000409887 0.001949707 14 1 -0.000000309 -0.000019329 0.000004004 15 1 -0.000007450 -0.000004219 -0.000002543 16 1 -0.000001903 0.000003299 0.000007279 17 1 -0.000002186 0.000002364 0.000004448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850810 RMS 0.000746157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418839 RMS 0.000361338 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 15 out of 61 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 DE= -3.27D-06 DEPred=-2.95D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.0076D+00 8.2442D-02 Trust test= 1.11D+00 RLast= 2.75D-02 DXMaxT set to 5.99D-01 ITU= 1 1 0 Eigenvalues --- 0.00073 0.00998 0.01808 0.01982 0.02130 Eigenvalues --- 0.02156 0.02157 0.02276 0.02361 0.02791 Eigenvalues --- 0.04226 0.06998 0.07040 0.13123 0.14643 Eigenvalues --- 0.15018 0.15529 0.15975 0.16091 0.16253 Eigenvalues --- 0.16502 0.16824 0.21472 0.22217 0.22962 Eigenvalues --- 0.24867 0.25572 0.31812 0.32450 0.33031 Eigenvalues --- 0.33955 0.34208 0.34446 0.35168 0.35210 Eigenvalues --- 0.35269 0.35506 0.41733 0.42821 0.43895 Eigenvalues --- 0.46874 0.47865 0.50116 0.905501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.41485938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07184 -0.07184 Iteration 1 RMS(Cart)= 0.00049638 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85786 0.00000 0.00002 -0.00002 -0.00001 2.85786 R2 2.07515 -0.00001 -0.00000 -0.00001 -0.00001 2.07514 R3 2.07190 -0.00001 -0.00001 -0.00001 -0.00002 2.07188 R4 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R5 2.66138 0.00007 0.00002 0.00006 0.00008 2.66146 R6 2.64376 -0.00003 0.00001 -0.00005 -0.00004 2.64373 R7 2.64232 -0.00002 -0.00001 0.00002 0.00002 2.64234 R8 2.84241 -0.00001 -0.00002 -0.00001 -0.00003 2.84238 R9 2.63683 -0.00003 0.00001 -0.00008 -0.00007 2.63675 R10 2.05428 0.00001 0.00001 0.00001 0.00002 2.05430 R11 2.63431 0.00002 0.00001 0.00004 0.00004 2.63436 R12 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05300 R13 2.63790 0.00001 0.00000 -0.00001 -0.00000 2.63790 R14 2.05353 -0.00001 0.00000 -0.00002 -0.00002 2.05352 R15 2.05522 0.00000 0.00000 0.00001 0.00001 2.05523 R16 2.29024 -0.00001 0.00001 -0.00001 0.00001 2.29024 R17 2.10599 -0.00002 -0.00001 -0.00005 -0.00006 2.10593 A1 1.95027 0.00001 0.00001 0.00006 0.00007 1.95034 A2 1.94554 -0.00001 -0.00001 -0.00005 -0.00006 1.94548 A3 1.93831 -0.00001 -0.00002 -0.00005 -0.00007 1.93824 A4 1.86641 0.00000 0.00002 0.00003 0.00005 1.86646 A5 1.87646 -0.00000 -0.00001 -0.00001 -0.00002 1.87644 A6 1.88325 0.00001 -0.00000 0.00003 0.00003 1.88329 A7 2.11029 0.00007 0.00002 0.00017 0.00019 2.11048 A8 2.11167 -0.00005 -0.00001 -0.00016 -0.00017 2.11150 A9 2.06113 -0.00002 -0.00001 -0.00001 -0.00002 2.06111 A10 2.10520 0.00002 0.00000 -0.00003 -0.00003 2.10517 A11 2.09741 0.00007 0.00009 0.00035 0.00043 2.09784 A12 2.07962 -0.00006 -0.00006 -0.00031 -0.00037 2.07925 A13 2.10100 0.00000 0.00000 0.00005 0.00006 2.10105 A14 2.08657 0.00000 -0.00001 -0.00003 -0.00004 2.08653 A15 2.09559 -0.00000 0.00001 -0.00002 -0.00001 2.09558 A16 2.08620 -0.00000 0.00000 -0.00004 -0.00004 2.08616 A17 2.09419 0.00001 0.00002 0.00008 0.00010 2.09429 A18 2.10279 -0.00001 -0.00002 -0.00004 -0.00006 2.10273 A19 2.09429 0.00001 -0.00001 0.00003 0.00001 2.09430 A20 2.09818 -0.00002 -0.00001 -0.00008 -0.00008 2.09809 A21 2.09072 0.00000 0.00002 0.00005 0.00007 2.09079 A22 2.11844 0.00000 0.00001 0.00000 0.00002 2.11846 A23 2.07613 -0.00000 0.00000 -0.00005 -0.00005 2.07608 A24 2.08862 0.00000 -0.00002 0.00004 0.00003 2.08865 A25 2.16990 -0.00000 -0.00006 -0.00009 -0.00015 2.16975 A26 2.01497 0.00002 0.00005 0.00013 0.00018 2.01515 A27 2.09822 0.00001 0.00001 -0.00004 -0.00003 2.09819 D1 -1.04597 0.00001 -0.00051 0.00012 -0.00039 -1.04636 D2 2.10991 -0.00001 -0.00055 0.00019 -0.00036 2.10955 D3 1.04138 0.00001 -0.00048 0.00016 -0.00032 1.04105 D4 -2.08592 -0.00001 -0.00052 0.00023 -0.00029 -2.08621 D5 -3.14118 0.00001 -0.00049 0.00013 -0.00037 -3.14154 D6 0.01471 -0.00001 -0.00054 0.00021 -0.00034 0.01438 D7 3.13759 0.00028 0.00013 0.00023 0.00036 3.13796 D8 0.04338 -0.00038 -0.00045 0.00000 -0.00044 0.04293 D9 -0.01789 0.00030 0.00018 0.00015 0.00033 -0.01756 D10 -3.11211 -0.00036 -0.00040 -0.00007 -0.00048 -3.11258 D11 3.14056 -0.00010 -0.00003 -0.00022 -0.00025 3.14031 D12 -0.00157 -0.00006 -0.00002 -0.00018 -0.00020 -0.00177 D13 0.01287 -0.00012 -0.00007 -0.00015 -0.00022 0.01265 D14 -3.12926 -0.00008 -0.00006 -0.00011 -0.00017 -3.12943 D15 0.01331 -0.00031 -0.00017 -0.00010 -0.00027 0.01304 D16 -3.13613 -0.00026 -0.00013 0.00003 -0.00011 -3.13624 D17 3.10800 0.00035 0.00041 0.00014 0.00055 3.10855 D18 -0.04144 0.00039 0.00045 0.00027 0.00071 -0.04072 D19 -1.72220 -0.00177 0.00057 0.00023 0.00080 -1.72140 D20 1.40386 0.00032 0.00097 0.00009 0.00106 1.40492 D21 1.46608 -0.00242 0.00000 0.00000 -0.00000 1.46608 D22 -1.69105 -0.00032 0.00039 -0.00014 0.00026 -1.69080 D23 -0.00315 0.00012 0.00006 0.00003 0.00009 -0.00306 D24 3.13723 0.00008 0.00001 0.00003 0.00004 3.13728 D25 -3.13685 0.00008 0.00002 -0.00009 -0.00007 -3.13693 D26 0.00353 0.00004 -0.00003 -0.00010 -0.00012 0.00341 D27 -0.00195 0.00006 0.00005 -0.00003 0.00002 -0.00193 D28 3.14047 -0.00002 -0.00002 0.00007 0.00005 3.14053 D29 3.14086 0.00010 0.00009 -0.00002 0.00007 3.14093 D30 0.00010 0.00002 0.00003 0.00007 0.00010 0.00020 D31 -0.00310 -0.00006 -0.00004 0.00009 0.00005 -0.00305 D32 3.13903 -0.00010 -0.00005 0.00005 -0.00000 3.13903 D33 3.13766 0.00002 0.00003 -0.00001 0.00002 3.13768 D34 -0.00339 -0.00002 0.00001 -0.00005 -0.00004 -0.00342 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002238 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-6.827260D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041643 -0.116717 0.019334 2 6 0 -0.008492 -0.043781 1.529054 3 6 0 1.174828 0.016908 2.290383 4 6 0 1.120967 0.088552 3.685773 5 6 0 -0.108452 0.085272 4.345626 6 6 0 -1.286349 0.013643 3.603483 7 6 0 -1.230434 -0.051803 2.210225 8 1 0 -2.152575 -0.109952 1.636551 9 1 0 -2.249849 0.009342 4.105989 10 1 0 -0.142838 0.137123 5.430241 11 1 0 2.045054 0.139753 4.256040 12 6 0 2.513230 0.065734 1.605781 13 8 0 3.231988 -0.896086 1.441173 14 1 0 2.821359 1.067518 1.227110 15 1 0 0.548028 0.756223 -0.413569 16 1 0 0.587537 -1.004321 -0.321603 17 1 0 -0.965513 -0.157408 -0.405809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512313 0.000000 3 C 2.541580 1.408385 0.000000 4 C 3.827513 2.438160 1.398266 0.000000 5 C 4.333605 2.821298 2.423944 1.395309 0.000000 6 C 3.824485 2.437103 2.789558 2.409887 1.394041 7 C 2.534245 1.399000 2.407578 2.779573 2.416106 8 H 2.725808 2.147796 3.393406 3.867143 3.399359 9 H 4.686958 3.415713 3.876196 3.397831 2.156101 10 H 5.419999 3.907689 3.407257 2.154700 1.086398 11 H 4.693518 3.418652 2.153181 1.087089 2.156057 12 C 2.942592 2.525264 1.504122 2.503054 3.792142 13 O 3.578735 3.351844 2.405540 3.234834 4.534032 14 H 3.253915 3.055195 2.223825 3.145589 4.390186 15 H 1.098114 2.173363 2.872424 4.192690 4.850884 16 H 1.096393 2.168598 2.865360 4.187837 4.842998 17 H 1.093968 2.161596 3.446868 4.599450 4.834209 6 7 8 9 10 6 C 0.000000 7 C 1.395915 0.000000 8 H 2.152776 1.087579 0.000000 9 H 1.086675 2.153339 2.474231 0.000000 10 H 2.158683 3.403977 4.300253 2.491880 0.000000 11 H 3.397055 3.866636 4.954207 4.299501 2.483068 12 C 4.293056 3.793967 4.669213 5.379697 4.656854 13 O 5.091028 4.606242 5.445154 6.162108 5.326315 14 H 4.861180 4.316992 5.127778 5.926621 5.226701 15 H 4.478065 3.271105 3.499501 5.367714 5.916984 16 H 4.466990 3.259211 3.484606 5.355543 5.909319 17 H 4.025744 2.631533 2.362753 4.694001 5.901103 11 12 13 14 15 11 H 0.000000 12 C 2.692311 0.000000 13 O 3.225717 1.211944 0.000000 14 H 3.261566 1.114409 2.017469 0.000000 15 H 4.942304 2.901132 3.657025 2.820775 0.000000 16 H 4.938428 2.927135 3.179971 3.417746 1.763386 17 H 5.557396 4.024666 4.644998 4.302008 1.767933 16 17 16 H 0.000000 17 H 1.770965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6833287 1.4751910 0.9916009 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.1297436701 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000123 -0.000002 -0.000026 Rot= 1.000000 0.000010 0.000016 0.000021 Ang= 0.00 deg. 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) = -384.875553912 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004592 -0.000002276 -0.000005356 2 6 -0.000010415 0.000002107 0.000003798 3 6 0.000283553 0.002801734 0.000747545 4 6 0.000110810 -0.001808276 0.000086181 5 6 -0.000001700 0.000003477 0.000001646 6 6 -0.000000296 -0.000002525 0.000005818 7 6 0.000008131 -0.000000696 -0.000011634 8 1 -0.000000895 0.000000143 0.000000758 9 1 0.000000122 0.000000229 -0.000000946 10 1 -0.000000509 -0.000001242 -0.000000955 11 1 0.000001646 0.000002891 0.000001768 12 6 -0.001355446 -0.001396922 -0.002766414 13 8 0.000970746 0.000405123 0.001938887 14 1 -0.000002643 -0.000002434 -0.000001331 15 1 -0.000000369 -0.000001578 -0.000000967 16 1 0.000001010 0.000000598 -0.000000262 17 1 0.000000848 -0.000000353 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801734 RMS 0.000742101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402645 RMS 0.000358489 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 15 out of 61 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= -7.47D-08 DEPred=-6.83D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.20D-03 DXMaxT set to 5.99D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00073 0.01023 0.01790 0.01982 0.02122 Eigenvalues --- 0.02155 0.02156 0.02278 0.02361 0.02789 Eigenvalues --- 0.04161 0.06995 0.07042 0.13086 0.14646 Eigenvalues --- 0.15011 0.15439 0.15977 0.16096 0.16251 Eigenvalues --- 0.16293 0.16691 0.21406 0.22224 0.22488 Eigenvalues --- 0.24826 0.25323 0.31662 0.32406 0.33078 Eigenvalues --- 0.33948 0.34194 0.34446 0.35168 0.35212 Eigenvalues --- 0.35269 0.35507 0.41356 0.42082 0.43914 Eigenvalues --- 0.46573 0.47848 0.49550 0.905031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.26044852D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95970 0.05215 -0.01185 Iteration 1 RMS(Cart)= 0.00007199 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85786 0.00000 0.00000 0.00001 0.00001 2.85787 R2 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 R3 2.07188 -0.00000 -0.00000 -0.00000 -0.00000 2.07188 R4 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 R5 2.66146 0.00001 -0.00000 0.00003 0.00003 2.66149 R6 2.64373 -0.00001 0.00000 -0.00002 -0.00002 2.64371 R7 2.64234 -0.00001 -0.00000 -0.00002 -0.00002 2.64232 R8 2.84238 0.00000 -0.00000 0.00000 0.00000 2.84238 R9 2.63675 -0.00000 0.00000 -0.00000 0.00000 2.63675 R10 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R11 2.63436 0.00000 -0.00000 -0.00001 -0.00001 2.63435 R12 2.05300 -0.00000 0.00000 -0.00000 -0.00000 2.05299 R13 2.63790 0.00001 0.00000 0.00001 0.00001 2.63791 R14 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 R15 2.05523 0.00000 -0.00000 0.00000 0.00000 2.05523 R16 2.29024 -0.00001 0.00000 -0.00001 -0.00001 2.29023 R17 2.10593 -0.00000 0.00000 -0.00001 -0.00001 2.10592 A1 1.95034 0.00000 -0.00000 0.00002 0.00002 1.95036 A2 1.94548 0.00000 0.00000 0.00000 0.00000 1.94549 A3 1.93824 -0.00000 -0.00000 -0.00002 -0.00002 1.93822 A4 1.86646 -0.00000 0.00000 -0.00000 -0.00000 1.86645 A5 1.87644 -0.00000 -0.00000 -0.00000 -0.00000 1.87644 A6 1.88329 0.00000 -0.00000 0.00001 0.00001 1.88329 A7 2.11048 0.00002 -0.00000 0.00004 0.00004 2.11052 A8 2.11150 -0.00000 0.00001 -0.00004 -0.00004 2.11147 A9 2.06111 -0.00001 -0.00000 -0.00000 -0.00000 2.06111 A10 2.10517 0.00002 0.00000 -0.00002 -0.00001 2.10515 A11 2.09784 0.00001 -0.00000 0.00005 0.00004 2.09789 A12 2.07925 -0.00001 0.00000 -0.00003 -0.00003 2.07922 A13 2.10105 -0.00001 -0.00000 0.00002 0.00002 2.10107 A14 2.08653 0.00001 -0.00000 -0.00001 -0.00001 2.08652 A15 2.09558 0.00000 0.00000 -0.00001 -0.00001 2.09557 A16 2.08616 -0.00000 0.00000 -0.00001 -0.00001 2.08616 A17 2.09429 0.00000 -0.00000 0.00001 0.00001 2.09430 A18 2.10273 0.00000 -0.00000 0.00000 0.00000 2.10273 A19 2.09430 0.00000 -0.00000 -0.00000 -0.00001 2.09429 A20 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A21 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09080 A22 2.11846 0.00000 0.00000 0.00001 0.00001 2.11847 A23 2.07608 0.00000 0.00000 0.00000 0.00001 2.07608 A24 2.08865 -0.00000 -0.00000 -0.00001 -0.00002 2.08864 A25 2.16975 0.00001 -0.00000 -0.00001 -0.00001 2.16974 A26 2.01515 0.00001 0.00000 0.00000 0.00000 2.01515 A27 2.09819 0.00001 0.00000 0.00000 0.00001 2.09819 D1 -1.04636 0.00001 -0.00007 -0.00010 -0.00017 -1.04653 D2 2.10955 -0.00001 -0.00008 -0.00006 -0.00014 2.10942 D3 1.04105 0.00001 -0.00007 -0.00009 -0.00015 1.04090 D4 -2.08621 -0.00001 -0.00007 -0.00005 -0.00012 -2.08634 D5 -3.14154 0.00001 -0.00007 -0.00009 -0.00016 3.14149 D6 0.01438 -0.00001 -0.00008 -0.00005 -0.00013 0.01425 D7 3.13796 0.00027 0.00001 0.00005 0.00005 3.13801 D8 0.04293 -0.00037 -0.00006 0.00007 0.00002 0.04295 D9 -0.01756 0.00029 0.00002 0.00001 0.00002 -0.01753 D10 -3.11258 -0.00035 -0.00005 0.00003 -0.00001 -3.11259 D11 3.14031 -0.00009 0.00001 -0.00005 -0.00005 3.14026 D12 -0.00177 -0.00005 0.00000 -0.00005 -0.00005 -0.00182 D13 0.01265 -0.00011 -0.00000 -0.00002 -0.00002 0.01263 D14 -3.12943 -0.00007 -0.00000 -0.00001 -0.00002 -3.12945 D15 0.01304 -0.00030 -0.00002 -0.00000 -0.00002 0.01302 D16 -3.13624 -0.00026 -0.00002 0.00004 0.00002 -3.13622 D17 3.10855 0.00034 0.00005 -0.00003 0.00002 3.10857 D18 -0.04072 0.00038 0.00005 0.00002 0.00006 -0.04066 D19 -1.72140 -0.00177 0.00006 -0.00003 0.00003 -1.72136 D20 1.40492 0.00031 0.00012 -0.00015 -0.00004 1.40488 D21 1.46608 -0.00240 0.00000 0.00000 -0.00000 1.46608 D22 -1.69080 -0.00032 0.00005 -0.00012 -0.00007 -1.69087 D23 -0.00306 0.00012 0.00001 0.00001 0.00001 -0.00304 D24 3.13728 0.00008 0.00000 -0.00001 -0.00001 3.13726 D25 -3.13693 0.00008 0.00001 -0.00004 -0.00003 -3.13696 D26 0.00341 0.00004 0.00000 -0.00006 -0.00006 0.00335 D27 -0.00193 0.00006 0.00001 -0.00002 -0.00001 -0.00194 D28 3.14053 -0.00002 -0.00000 0.00001 0.00001 3.14054 D29 3.14093 0.00010 0.00001 0.00001 0.00002 3.14094 D30 0.00020 0.00002 0.00000 0.00003 0.00004 0.00024 D31 -0.00305 -0.00006 -0.00001 0.00002 0.00001 -0.00304 D32 3.13903 -0.00010 -0.00001 0.00002 0.00001 3.13904 D33 3.13768 0.00002 0.00000 -0.00001 -0.00000 3.13768 D34 -0.00342 -0.00002 0.00000 -0.00001 -0.00001 -0.00343 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-2.886318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0981 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3983 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5041 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.394 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2119 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1144 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7462 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4678 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.053 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.94 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5123 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9044 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9217 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9803 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0931 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6173 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.1976 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1322 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3815 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5493 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0678 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5284 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.9939 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4777 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9946 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2119 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7935 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3785 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9505 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6709 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.3174 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.4594 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2174 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -59.9522 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 120.8686 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.648 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.5312 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 180.0029 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.8237 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7917 -DE/DX = 0.0003 ! ! D8 D(1,2,3,12) 2.4599 -DE/DX = -0.0004 ! ! D9 D(7,2,3,4) -1.006 -DE/DX = 0.0003 ! ! D10 D(7,2,3,12) -178.3378 -DE/DX = -0.0004 ! ! D11 D(1,2,7,6) 179.9264 -DE/DX = -0.0001 ! ! D12 D(1,2,7,8) -0.1014 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 0.7245 -DE/DX = -0.0001 ! ! D14 D(3,2,7,8) -179.3032 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.747 -DE/DX = -0.0003 ! ! D16 D(2,3,4,11) -179.6933 -DE/DX = -0.0003 ! ! D17 D(12,3,4,5) 178.1069 -DE/DX = 0.0003 ! ! D18 D(12,3,4,11) -2.3333 -DE/DX = 0.0004 ! ! D19 D(2,3,12,13) -98.6287 -DE/DX = -0.0018 ! ! D20 D(2,3,12,14) 80.4958 -DE/DX = 0.0003 ! ! D21 D(4,3,12,13) 84.0 -DE/DX = -0.0024 ! ! D22 D(4,3,12,14) -96.8755 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) -0.1751 -DE/DX = 0.0001 ! ! D24 D(3,4,5,10) 179.7527 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.7326 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.1953 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.1106 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.939 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.9618 -DE/DX = 0.0001 ! ! D30 D(10,5,6,9) 0.0115 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1748 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.8532 -DE/DX = -0.0001 ! ! D33 D(9,6,7,2) 179.7758 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.1962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01055015 RMS(Int)= 0.00772543 Iteration 2 RMS(Cart)= 0.00020890 RMS(Int)= 0.00772202 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00772202 Iteration 1 RMS(Cart)= 0.00450342 RMS(Int)= 0.00327663 Iteration 2 RMS(Cart)= 0.00191693 RMS(Int)= 0.00365496 Iteration 3 RMS(Cart)= 0.00081475 RMS(Int)= 0.00400724 Iteration 4 RMS(Cart)= 0.00034610 RMS(Int)= 0.00418209 Iteration 5 RMS(Cart)= 0.00014699 RMS(Int)= 0.00426022 Iteration 6 RMS(Cart)= 0.00006242 RMS(Int)= 0.00429404 Iteration 7 RMS(Cart)= 0.00002650 RMS(Int)= 0.00430852 Iteration 8 RMS(Cart)= 0.00001125 RMS(Int)= 0.00431469 Iteration 9 RMS(Cart)= 0.00000478 RMS(Int)= 0.00431731 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00431842 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00431890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049807 -0.120389 0.023663 2 6 0 -0.003934 -0.049436 1.533362 3 6 0 1.178116 0.004846 2.297503 4 6 0 1.119149 0.088704 3.692178 5 6 0 -0.112086 0.088502 4.348644 6 6 0 -1.287841 0.013964 3.603737 7 6 0 -1.227869 -0.054281 2.210952 8 1 0 -2.148456 -0.110514 1.634595 9 1 0 -2.252790 0.012883 4.103470 10 1 0 -0.149467 0.146600 5.432844 11 1 0 2.041376 0.145415 4.264940 12 6 0 2.517409 0.069843 1.615981 13 8 0 3.205060 -0.897730 1.370448 14 1 0 2.814264 1.076563 1.241415 15 1 0 0.560604 0.751239 -0.406691 16 1 0 0.593198 -1.009570 -0.317161 17 1 0 -0.956409 -0.156639 -0.404098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512320 0.000000 3 C 2.541479 1.408581 0.000000 4 C 3.826906 2.437393 1.398437 0.000000 5 C 4.333048 2.820734 2.424624 1.395310 0.000000 6 C 3.824171 2.436984 2.790569 2.409774 1.393859 7 C 2.533981 1.398989 2.408268 2.779023 2.415593 8 H 2.725355 2.147779 3.393941 3.866598 3.398893 9 H 4.686634 3.415655 3.877203 3.397777 2.156025 10 H 5.419431 3.907118 3.407775 2.154683 1.086398 11 H 4.693125 3.418007 2.153087 1.087094 2.155839 12 C 2.942911 2.525514 1.504129 2.503214 3.792367 13 O 3.517628 3.323218 2.404699 3.273302 4.565716 14 H 3.249283 3.048827 2.222809 3.139350 4.381172 15 H 1.098114 2.173382 2.872471 4.189469 4.848190 16 H 1.096392 2.168607 2.864898 4.190182 4.844887 17 H 1.093967 2.161586 3.446872 4.598653 4.833377 6 7 8 9 10 6 C 0.000000 7 C 1.395745 0.000000 8 H 2.152597 1.087580 0.000000 9 H 1.086675 2.153277 2.474158 0.000000 10 H 2.158499 3.403512 4.299856 2.491803 0.000000 11 H 3.396785 3.866097 4.953676 4.299244 2.482699 12 C 4.293510 3.794273 4.669387 5.380117 4.656884 13 O 5.099502 4.590067 5.417528 6.171447 5.370898 14 H 4.851489 4.307860 5.117845 5.915896 5.216955 15 H 4.477036 3.271017 3.499782 5.366741 5.913540 16 H 4.467591 3.258867 3.483434 5.356028 5.911923 17 H 4.025133 2.631094 2.362070 4.693348 5.900254 11 12 13 14 15 11 H 0.000000 12 C 2.692453 0.000000 13 O 3.289437 1.212167 0.000000 14 H 3.256701 1.114409 2.016731 0.000000 15 H 4.937999 2.895615 3.587543 2.810884 0.000000 16 H 4.942353 2.933387 3.111648 3.422608 1.763385 17 H 5.556785 4.024851 4.584327 4.294936 1.767931 16 17 16 H 0.000000 17 H 1.770969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7121750 1.4683255 0.9923774 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.2481193190 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.019775 0.007942 -0.004161 Rot= 0.999997 -0.001113 -0.001987 0.000541 Ang= -0.27 deg. 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) = -384.874839615 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102869 -0.000174703 -0.000147330 2 6 0.000558185 -0.001048055 -0.000743670 3 6 0.001214048 0.005458832 0.004181721 4 6 -0.000270621 -0.002061040 0.000004668 5 6 0.000093388 -0.000162605 0.000266585 6 6 -0.000069358 0.000126563 0.000072992 7 6 0.000151156 0.000005119 0.000073200 8 1 0.000057751 0.000030548 -0.000044452 9 1 0.000000486 -0.000022625 0.000001218 10 1 -0.000023390 -0.000023400 0.000017683 11 1 -0.000001685 0.000020414 0.000123885 12 6 -0.005995516 -0.003825656 -0.011562911 13 8 0.002586536 0.000840618 0.004377776 14 1 0.001786563 0.000717636 0.003274849 15 1 -0.000008520 -0.000041450 -0.000016751 16 1 0.000055055 0.000120666 0.000072890 17 1 -0.000031210 0.000039137 0.000047648 ------------------------------------------------------------------- Cartesian Forces: Max 0.011562911 RMS 0.002345612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005445509 RMS 0.001027556 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.01022 0.01790 0.01981 0.02122 Eigenvalues --- 0.02155 0.02156 0.02278 0.02361 0.02789 Eigenvalues --- 0.04180 0.06994 0.07042 0.13090 0.14646 Eigenvalues --- 0.15014 0.15441 0.15977 0.16096 0.16251 Eigenvalues --- 0.16294 0.16693 0.21411 0.22224 0.22488 Eigenvalues --- 0.24819 0.25319 0.31662 0.32406 0.33079 Eigenvalues --- 0.33948 0.34194 0.34446 0.35168 0.35212 Eigenvalues --- 0.35269 0.35507 0.41356 0.42077 0.43913 Eigenvalues --- 0.46573 0.47848 0.49550 0.905031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.82749921D-04 EMin= 7.25686565D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02974393 RMS(Int)= 0.00163642 Iteration 2 RMS(Cart)= 0.00152207 RMS(Int)= 0.00031372 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00031371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031371 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 0.00004 0.00000 0.00023 0.00023 2.85810 R2 2.07514 -0.00003 0.00000 -0.00008 -0.00008 2.07506 R3 2.07188 -0.00009 0.00000 -0.00037 -0.00037 2.07151 R4 2.06730 0.00001 0.00000 -0.00010 -0.00010 2.06720 R5 2.66183 -0.00016 0.00000 -0.00058 -0.00054 2.66129 R6 2.64371 0.00000 0.00000 -0.00010 -0.00011 2.64360 R7 2.64266 0.00017 0.00000 -0.00112 -0.00108 2.64159 R8 2.84239 0.00023 0.00000 0.00304 0.00304 2.84544 R9 2.63675 -0.00000 0.00000 0.00014 0.00015 2.63690 R10 2.05431 0.00007 0.00000 0.00042 0.00042 2.05473 R11 2.63401 0.00005 0.00000 0.00011 0.00007 2.63409 R12 2.05300 0.00002 0.00000 -0.00006 -0.00006 2.05293 R13 2.63758 0.00020 0.00000 0.00027 0.00023 2.63781 R14 2.05352 0.00000 0.00000 -0.00009 -0.00009 2.05342 R15 2.05523 -0.00003 0.00000 -0.00001 -0.00001 2.05522 R16 2.29066 -0.00009 0.00000 -0.00123 -0.00123 2.28943 R17 2.10593 0.00002 0.00000 -0.00020 -0.00020 2.10573 A1 1.95036 0.00005 0.00000 0.00046 0.00046 1.95081 A2 1.94548 -0.00006 0.00000 -0.00138 -0.00138 1.94410 A3 1.93822 -0.00006 0.00000 -0.00048 -0.00048 1.93774 A4 1.86645 -0.00003 0.00000 -0.00001 -0.00001 1.86645 A5 1.87644 0.00000 0.00000 0.00009 0.00009 1.87653 A6 1.88329 0.00010 0.00000 0.00143 0.00143 1.88472 A7 2.11010 0.00030 0.00000 0.00140 0.00136 2.11146 A8 2.11114 0.00001 0.00000 -0.00028 -0.00031 2.11082 A9 2.06185 -0.00032 0.00000 -0.00106 -0.00101 2.06084 A10 2.10361 0.00026 0.00000 0.00185 0.00157 2.10517 A11 2.09795 -0.00129 0.00000 0.00195 0.00150 2.09945 A12 2.07926 0.00111 0.00000 -0.00045 -0.00090 2.07836 A13 2.10182 0.00003 0.00000 -0.00048 -0.00041 2.10141 A14 2.08612 0.00010 0.00000 0.00187 0.00183 2.08795 A15 2.09521 -0.00012 0.00000 -0.00136 -0.00140 2.09381 A16 2.08622 -0.00019 0.00000 -0.00017 -0.00018 2.08605 A17 2.09426 0.00012 0.00000 -0.00004 -0.00004 2.09422 A18 2.10270 0.00007 0.00000 0.00021 0.00021 2.10291 A19 2.09400 0.00002 0.00000 -0.00003 -0.00008 2.09392 A20 2.09824 -0.00001 0.00000 -0.00007 -0.00005 2.09819 A21 2.09094 -0.00001 0.00000 0.00012 0.00014 2.09108 A22 2.11851 0.00020 0.00000 0.00048 0.00045 2.11896 A23 2.07607 -0.00017 0.00000 -0.00017 -0.00016 2.07591 A24 2.08861 -0.00003 0.00000 -0.00030 -0.00029 2.08831 A25 2.16809 0.00091 0.00000 0.00024 -0.00130 2.16679 A26 2.01365 0.00009 0.00000 0.00542 0.00388 2.01752 A27 2.09658 -0.00021 0.00000 0.00384 0.00229 2.09887 D1 -1.04704 0.00000 0.00000 -0.00238 -0.00239 -1.04942 D2 2.10993 -0.00001 0.00000 -0.00627 -0.00627 2.10366 D3 1.04039 -0.00004 0.00000 -0.00302 -0.00302 1.03737 D4 -2.08583 -0.00006 0.00000 -0.00691 -0.00691 -2.09274 D5 3.14098 0.00001 0.00000 -0.00247 -0.00247 3.13850 D6 0.01476 -0.00001 0.00000 -0.00636 -0.00636 0.00840 D7 3.12629 0.00053 0.00000 0.02119 0.02121 -3.13568 D8 0.05923 -0.00068 0.00000 -0.03144 -0.03147 0.02776 D9 -0.03025 0.00055 0.00000 0.02498 0.02499 -0.00526 D10 -3.09731 -0.00066 0.00000 -0.02765 -0.02769 -3.12500 D11 -3.13899 -0.00023 0.00000 -0.01112 -0.01113 3.13307 D12 0.00038 -0.00013 0.00000 -0.00645 -0.00646 -0.00607 D13 0.01756 -0.00025 0.00000 -0.01493 -0.01492 0.00264 D14 -3.12625 -0.00016 0.00000 -0.01026 -0.01025 -3.13650 D15 0.02606 -0.00049 0.00000 -0.02015 -0.02016 0.00590 D16 -3.12495 -0.00046 0.00000 -0.01594 -0.01594 -3.14088 D17 3.09391 0.00060 0.00000 0.03202 0.03199 3.12590 D18 -0.05710 0.00064 0.00000 0.03623 0.03621 -0.02088 D19 -1.64430 -0.00429 0.00000 0.05199 0.05198 -1.59232 D20 1.39111 0.00420 0.00000 0.15549 0.15548 1.54659 D21 1.57079 -0.00545 0.00000 0.00000 0.00000 1.57080 D22 -1.67699 0.00304 0.00000 0.10349 0.10350 -1.57349 D23 -0.00826 0.00013 0.00000 0.00452 0.00451 -0.00376 D24 3.13378 0.00011 0.00000 0.00220 0.00219 3.13597 D25 -3.14039 0.00009 0.00000 0.00027 0.00025 -3.14014 D26 0.00165 0.00007 0.00000 -0.00205 -0.00206 -0.00041 D27 -0.00454 0.00017 0.00000 0.00566 0.00566 0.00112 D28 3.14146 -0.00001 0.00000 0.00146 0.00146 -3.14026 D29 3.13660 0.00020 0.00000 0.00799 0.00798 -3.13860 D30 -0.00058 0.00002 0.00000 0.00379 0.00379 0.00321 D31 -0.00035 -0.00011 0.00000 -0.00027 -0.00026 -0.00061 D32 -3.13971 -0.00021 0.00000 -0.00496 -0.00496 3.13852 D33 3.13685 0.00007 0.00000 0.00392 0.00392 3.14077 D34 -0.00251 -0.00002 0.00000 -0.00078 -0.00078 -0.00329 Item Value Threshold Converged? Maximum Force 0.003769 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.172194 0.001800 NO RMS Displacement 0.029872 0.001200 NO Predicted change in Energy=-4.613184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040060 -0.125758 0.018563 2 6 0 -0.008947 -0.042841 1.527933 3 6 0 1.173876 0.032974 2.288507 4 6 0 1.120008 0.102249 3.683617 5 6 0 -0.108993 0.090164 4.344312 6 6 0 -1.286728 0.012910 3.602744 7 6 0 -1.230537 -0.053010 2.209567 8 1 0 -2.152588 -0.116052 1.636271 9 1 0 -2.249984 0.003973 4.105547 10 1 0 -0.142871 0.139026 5.429050 11 1 0 2.043233 0.160963 4.254989 12 6 0 2.515173 0.068778 1.605212 13 8 0 3.173992 -0.914953 1.348303 14 1 0 2.889627 1.082238 1.332536 15 1 0 0.535819 0.749611 -0.421572 16 1 0 0.596271 -1.009344 -0.315431 17 1 0 -0.967282 -0.180930 -0.404367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512440 0.000000 3 C 2.542318 1.408293 0.000000 4 C 3.827649 2.437737 1.397867 0.000000 5 C 4.333698 2.821292 2.423913 1.395387 0.000000 6 C 3.824389 2.437350 2.789658 2.409750 1.393898 7 C 2.533813 1.398932 2.407245 2.778847 2.415677 8 H 2.724845 2.147625 3.393078 3.866414 3.398866 9 H 4.686637 3.415923 3.876247 3.397724 2.155988 10 H 5.420049 3.907649 3.407062 2.154704 1.086366 11 H 4.694914 3.419037 2.153884 1.087318 2.155242 12 C 2.946436 2.527768 1.505740 2.503472 3.793332 13 O 3.494648 3.305139 2.404789 3.272192 4.556788 14 H 3.362411 3.115399 2.226800 3.101534 4.364256 15 H 1.098074 2.173781 2.874929 4.196777 4.854308 16 H 1.096196 2.167581 2.863660 4.183578 4.839372 17 H 1.093916 2.161310 3.447011 4.598759 4.833229 6 7 8 9 10 6 C 0.000000 7 C 1.395867 0.000000 8 H 2.152524 1.087575 0.000000 9 H 1.086625 2.153430 2.474109 0.000000 10 H 2.158635 3.403669 4.299906 2.491952 0.000000 11 H 3.396467 3.866149 4.953719 4.298685 2.481522 12 C 4.295079 3.796106 4.671522 5.381691 4.657452 13 O 5.083449 4.569967 5.393850 6.153563 5.363296 14 H 4.872294 4.362766 5.191540 5.938674 5.183350 15 H 4.478787 3.269114 3.494513 5.367633 5.921420 16 H 4.465734 3.259972 3.487597 5.354720 5.904586 17 H 4.024495 2.630270 2.360797 4.692424 5.900066 11 12 13 14 15 11 H 0.000000 12 C 2.693055 0.000000 13 O 3.299247 1.211516 0.000000 14 H 3.178972 1.114303 2.017395 0.000000 15 H 4.948640 2.913629 3.586529 2.954310 0.000000 16 H 4.934781 2.921199 3.069457 3.514256 1.763191 17 H 5.557850 4.028431 4.556401 4.414541 1.767913 16 17 16 H 0.000000 17 H 1.771687 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7096713 1.4712989 0.9952835 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.3299775831 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.021171 0.001296 -0.008032 Rot= 0.999998 0.000473 -0.001466 0.001016 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875316872 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069144 0.000063276 0.000018975 2 6 0.000070656 -0.000209737 -0.000111153 3 6 0.000215136 0.000997138 -0.000187502 4 6 0.000167438 -0.000272361 0.000244819 5 6 -0.000005969 -0.000126417 0.000012546 6 6 0.000018504 0.000063387 -0.000032584 7 6 -0.000143355 -0.000055166 0.000078271 8 1 0.000006891 -0.000011023 -0.000007095 9 1 -0.000031469 -0.000007642 0.000005523 10 1 0.000007749 0.000017727 0.000021870 11 1 -0.000005864 0.000007394 -0.000038132 12 6 -0.001032073 -0.000186225 -0.000572280 13 8 0.000564727 -0.000307405 0.000312669 14 1 0.000140201 0.000032312 0.000224066 15 1 -0.000009767 -0.000001217 0.000018224 16 1 -0.000015477 0.000018326 0.000029250 17 1 -0.000016471 -0.000022367 -0.000017468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032073 RMS 0.000257276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603746 RMS 0.000128162 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.77D-04 DEPred=-4.61D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.0076D+00 6.3138D-01 Trust test= 1.03D+00 RLast= 2.10D-01 DXMaxT set to 6.31D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00973 0.01792 0.01990 0.02120 Eigenvalues --- 0.02155 0.02157 0.02279 0.02366 0.02788 Eigenvalues --- 0.04107 0.06998 0.07049 0.13169 0.14661 Eigenvalues --- 0.15018 0.15443 0.15977 0.16097 0.16251 Eigenvalues --- 0.16298 0.16709 0.21385 0.22224 0.22490 Eigenvalues --- 0.24823 0.25331 0.31690 0.32408 0.33080 Eigenvalues --- 0.33948 0.34194 0.34446 0.35168 0.35212 Eigenvalues --- 0.35269 0.35507 0.41354 0.42082 0.43916 Eigenvalues --- 0.46570 0.47852 0.49544 0.905431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93294784D-06 EMin= 7.25445083D-04 Quartic linear search produced a step of 0.10202. Iteration 1 RMS(Cart)= 0.00806375 RMS(Int)= 0.00006456 Iteration 2 RMS(Cart)= 0.00005642 RMS(Int)= 0.00003615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003615 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00005 0.00002 -0.00002 -0.00000 2.85810 R2 2.07506 -0.00001 -0.00001 -0.00005 -0.00006 2.07500 R3 2.07151 -0.00003 -0.00004 -0.00016 -0.00020 2.07132 R4 2.06720 0.00002 -0.00001 0.00007 0.00006 2.06726 R5 2.66129 -0.00001 -0.00006 -0.00009 -0.00014 2.66115 R6 2.64360 0.00014 -0.00001 0.00023 0.00022 2.64382 R7 2.64159 0.00016 -0.00011 0.00055 0.00045 2.64203 R8 2.84544 -0.00029 0.00031 -0.00121 -0.00090 2.84454 R9 2.63690 0.00003 0.00001 -0.00001 0.00001 2.63691 R10 2.05473 -0.00002 0.00004 -0.00008 -0.00003 2.05470 R11 2.63409 0.00007 0.00001 0.00012 0.00012 2.63420 R12 2.05293 0.00002 -0.00001 0.00007 0.00007 2.05300 R13 2.63781 0.00003 0.00002 0.00004 0.00006 2.63787 R14 2.05342 0.00003 -0.00001 0.00007 0.00006 2.05349 R15 2.05522 -0.00000 -0.00000 0.00001 0.00001 2.05523 R16 2.28943 0.00049 -0.00013 0.00070 0.00057 2.29000 R17 2.10573 0.00002 -0.00002 0.00003 0.00001 2.10574 A1 1.95081 -0.00002 0.00005 -0.00045 -0.00041 1.95041 A2 1.94410 -0.00003 -0.00014 -0.00004 -0.00018 1.94392 A3 1.93774 0.00002 -0.00005 0.00011 0.00006 1.93780 A4 1.86645 0.00002 -0.00000 0.00046 0.00046 1.86691 A5 1.87653 0.00001 0.00001 0.00009 0.00010 1.87663 A6 1.88472 -0.00000 0.00015 -0.00014 0.00000 1.88472 A7 2.11146 -0.00005 0.00014 -0.00025 -0.00011 2.11135 A8 2.11082 0.00008 -0.00003 0.00037 0.00033 2.11115 A9 2.06084 -0.00003 -0.00010 -0.00011 -0.00020 2.06064 A10 2.10517 0.00006 0.00016 0.00014 0.00026 2.10543 A11 2.09945 0.00012 0.00015 0.00184 0.00192 2.10137 A12 2.07836 -0.00018 -0.00009 -0.00184 -0.00201 2.07635 A13 2.10141 -0.00005 -0.00004 -0.00013 -0.00016 2.10125 A14 2.08795 -0.00000 0.00019 -0.00032 -0.00014 2.08781 A15 2.09381 0.00006 -0.00014 0.00045 0.00030 2.09411 A16 2.08605 0.00000 -0.00002 -0.00004 -0.00006 2.08599 A17 2.09422 -0.00001 -0.00000 -0.00003 -0.00003 2.09419 A18 2.10291 0.00001 0.00002 0.00007 0.00009 2.10300 A19 2.09392 0.00004 -0.00001 0.00015 0.00013 2.09405 A20 2.09819 -0.00001 -0.00001 0.00003 0.00003 2.09821 A21 2.09108 -0.00003 0.00001 -0.00018 -0.00016 2.09092 A22 2.11896 -0.00002 0.00005 -0.00001 0.00003 2.11899 A23 2.07591 -0.00000 -0.00002 0.00001 -0.00000 2.07590 A24 2.08831 0.00002 -0.00003 -0.00000 -0.00003 2.08829 A25 2.16679 0.00013 -0.00013 -0.00041 -0.00072 2.16607 A26 2.01752 -0.00005 0.00040 0.00103 0.00125 2.01878 A27 2.09887 -0.00008 0.00023 -0.00062 -0.00055 2.09831 D1 -1.04942 0.00000 -0.00024 -0.01133 -0.01158 -1.06100 D2 2.10366 -0.00001 -0.00064 -0.01271 -0.01335 2.09031 D3 1.03737 -0.00000 -0.00031 -0.01108 -0.01139 1.02598 D4 -2.09274 -0.00001 -0.00071 -0.01245 -0.01316 -2.10590 D5 3.13850 -0.00001 -0.00025 -0.01122 -0.01147 3.12703 D6 0.00840 -0.00002 -0.00065 -0.01259 -0.01324 -0.00484 D7 -3.13568 0.00006 0.00216 -0.00062 0.00155 -3.13414 D8 0.02776 -0.00018 -0.00321 -0.00838 -0.01161 0.01616 D9 -0.00526 0.00007 0.00255 0.00071 0.00327 -0.00199 D10 -3.12500 -0.00018 -0.00282 -0.00704 -0.00988 -3.13488 D11 3.13307 -0.00001 -0.00114 0.00103 -0.00011 3.13296 D12 -0.00607 -0.00001 -0.00066 0.00139 0.00073 -0.00534 D13 0.00264 -0.00002 -0.00152 -0.00030 -0.00183 0.00081 D14 -3.13650 -0.00001 -0.00105 0.00006 -0.00099 -3.13749 D15 0.00590 -0.00006 -0.00206 -0.00059 -0.00265 0.00325 D16 -3.14088 -0.00008 -0.00163 -0.00114 -0.00276 3.13954 D17 3.12590 0.00018 0.00326 0.00711 0.01036 3.13627 D18 -0.02088 0.00016 0.00369 0.00657 0.01025 -0.01063 D19 -1.59232 -0.00036 0.00530 0.00766 0.01296 -1.57935 D20 1.54659 0.00037 0.01586 0.00647 0.02233 1.56891 D21 1.57080 -0.00060 0.00000 0.00000 0.00000 1.57080 D22 -1.57349 0.00013 0.01056 -0.00120 0.00937 -1.56412 D23 -0.00376 0.00001 0.00046 0.00004 0.00050 -0.00326 D24 3.13597 0.00002 0.00022 0.00013 0.00035 3.13632 D25 -3.14014 0.00003 0.00003 0.00059 0.00061 -3.13953 D26 -0.00041 0.00004 -0.00021 0.00068 0.00047 0.00006 D27 0.00112 0.00004 0.00058 0.00037 0.00095 0.00207 D28 -3.14026 -0.00000 0.00015 -0.00023 -0.00008 -3.14034 D29 -3.13860 0.00003 0.00081 0.00028 0.00110 -3.13750 D30 0.00321 -0.00001 0.00039 -0.00032 0.00007 0.00327 D31 -0.00061 -0.00003 -0.00003 -0.00024 -0.00026 -0.00087 D32 3.13852 -0.00004 -0.00051 -0.00060 -0.00111 3.13741 D33 3.14077 0.00001 0.00040 0.00036 0.00076 3.14154 D34 -0.00329 -0.00000 -0.00008 0.00000 -0.00008 -0.00337 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.028888 0.001800 NO RMS Displacement 0.008068 0.001200 NO Predicted change in Energy=-7.282878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038581 -0.123826 0.017408 2 6 0 -0.009960 -0.040967 1.526796 3 6 0 1.172992 0.039200 2.286588 4 6 0 1.120160 0.106566 3.682068 5 6 0 -0.108369 0.091385 4.343584 6 6 0 -1.286453 0.012362 3.602642 7 6 0 -1.231128 -0.053376 2.209389 8 1 0 -2.153456 -0.118842 1.636806 9 1 0 -2.249420 0.000930 4.106023 10 1 0 -0.141573 0.139094 5.428429 11 1 0 2.043828 0.166090 4.252610 12 6 0 2.515266 0.064904 1.605806 13 8 0 3.165738 -0.924631 1.348499 14 1 0 2.904102 1.075668 1.343422 15 1 0 0.520532 0.758914 -0.423262 16 1 0 0.607587 -0.999089 -0.316607 17 1 0 -0.968300 -0.194383 -0.404419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512439 0.000000 3 C 2.542174 1.408221 0.000000 4 C 3.827875 2.438060 1.398104 0.000000 5 C 4.334018 2.821613 2.424013 1.395391 0.000000 6 C 3.824678 2.437502 2.789550 2.409765 1.393959 7 C 2.534147 1.399049 2.407140 2.779014 2.415850 8 H 2.725344 2.147730 3.393001 3.866583 3.399003 9 H 4.686926 3.416043 3.876172 3.397788 2.156088 10 H 5.420400 3.908003 3.407231 2.154717 1.086401 11 H 4.694891 3.419207 2.153995 1.087301 2.155413 12 C 2.948321 2.528679 1.505266 2.501784 3.792043 13 O 3.491734 3.301168 2.404167 3.270062 4.552208 14 H 3.377619 3.126061 2.227234 3.096914 4.364031 15 H 1.098043 2.173467 2.878712 4.199863 4.854270 16 H 1.096093 2.167371 2.859083 4.180265 4.839330 17 H 1.093949 2.161375 3.446914 4.599088 4.833702 6 7 8 9 10 6 C 0.000000 7 C 1.395900 0.000000 8 H 2.152538 1.087578 0.000000 9 H 1.086659 2.153390 2.473981 0.000000 10 H 2.158776 3.403880 4.300071 2.492161 0.000000 11 H 3.396595 3.866296 4.953868 4.298923 2.481785 12 C 4.294553 3.796547 4.672440 5.381209 4.655830 13 O 5.077511 4.564279 5.387601 6.146913 5.358698 14 H 4.878058 4.373187 5.204981 5.945234 5.180791 15 H 4.475538 3.264809 3.487772 5.362984 5.921558 16 H 4.468885 3.264338 3.494856 5.359308 5.904418 17 H 4.024985 2.630771 2.361547 4.692920 5.900577 11 12 13 14 15 11 H 0.000000 12 C 2.690365 0.000000 13 O 3.298820 1.211817 0.000000 14 H 3.167140 1.114308 2.017344 0.000000 15 H 4.953347 2.928777 3.601469 2.983775 0.000000 16 H 4.929317 2.909810 3.053238 3.512022 1.763386 17 H 5.557946 4.030318 4.549314 4.434352 1.767980 16 17 16 H 0.000000 17 H 1.771632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7068238 1.4728188 0.9962827 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.3561494012 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002711 -0.000127 -0.000697 Rot= 1.000000 0.000156 -0.000099 0.000688 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875324685 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007069 -0.000005946 0.000058611 2 6 0.000036400 -0.000021670 -0.000035882 3 6 -0.000010520 0.000104172 -0.000086694 4 6 0.000053938 -0.000038863 0.000055422 5 6 0.000008230 -0.000020882 -0.000005460 6 6 0.000014672 0.000016407 -0.000051174 7 6 -0.000076922 -0.000009013 0.000061714 8 1 0.000010846 -0.000001997 -0.000005834 9 1 -0.000005577 -0.000006895 0.000004835 10 1 -0.000001080 0.000014852 -0.000003558 11 1 -0.000011122 -0.000008226 -0.000006045 12 6 -0.000104627 0.000003957 -0.000019552 13 8 0.000075286 -0.000043357 0.000040043 14 1 0.000004298 -0.000000288 0.000006875 15 1 0.000001771 0.000014026 -0.000005936 16 1 -0.000004670 0.000000895 0.000002037 17 1 0.000002009 0.000002827 -0.000009404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104627 RMS 0.000036423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073901 RMS 0.000020701 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 16 out of 61 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 DE= -7.81D-06 DEPred=-7.28D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.0619D+00 1.3978D-01 Trust test= 1.07D+00 RLast= 4.66D-02 DXMaxT set to 6.31D-01 ITU= 1 1 0 Eigenvalues --- 0.00073 0.00933 0.01795 0.01989 0.02114 Eigenvalues --- 0.02153 0.02157 0.02279 0.02367 0.02788 Eigenvalues --- 0.04056 0.07001 0.07051 0.13105 0.14647 Eigenvalues --- 0.15027 0.15442 0.15976 0.16094 0.16253 Eigenvalues --- 0.16299 0.16703 0.21315 0.22223 0.22497 Eigenvalues --- 0.24781 0.25329 0.31555 0.32401 0.33059 Eigenvalues --- 0.33941 0.34195 0.34445 0.35169 0.35210 Eigenvalues --- 0.35269 0.35508 0.41347 0.42083 0.43932 Eigenvalues --- 0.46579 0.47828 0.49551 0.902861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.49132896D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00075 -0.00075 Iteration 1 RMS(Cart)= 0.00042142 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00005 -0.00000 -0.00014 -0.00014 2.85796 R2 2.07500 0.00001 -0.00000 0.00003 0.00003 2.07503 R3 2.07132 -0.00000 -0.00000 -0.00001 -0.00001 2.07131 R4 2.06726 0.00000 0.00000 0.00001 0.00001 2.06727 R5 2.66115 -0.00001 -0.00000 -0.00011 -0.00011 2.66105 R6 2.64382 0.00005 0.00000 0.00015 0.00015 2.64397 R7 2.64203 0.00003 0.00000 0.00015 0.00015 2.64218 R8 2.84454 -0.00004 -0.00000 -0.00012 -0.00012 2.84442 R9 2.63691 -0.00001 0.00000 -0.00005 -0.00005 2.63685 R10 2.05470 -0.00001 -0.00000 -0.00004 -0.00004 2.05466 R11 2.63420 0.00002 0.00000 0.00006 0.00006 2.63427 R12 2.05300 -0.00000 0.00000 -0.00001 -0.00001 2.05299 R13 2.63787 -0.00004 0.00000 -0.00012 -0.00012 2.63775 R14 2.05349 0.00001 0.00000 0.00002 0.00002 2.05351 R15 2.05523 -0.00001 0.00000 -0.00002 -0.00002 2.05521 R16 2.29000 0.00007 0.00000 0.00008 0.00008 2.29008 R17 2.10574 -0.00000 0.00000 0.00000 0.00000 2.10574 A1 1.95041 -0.00000 -0.00000 -0.00003 -0.00003 1.95037 A2 1.94392 -0.00000 -0.00000 -0.00002 -0.00002 1.94390 A3 1.93780 0.00001 0.00000 0.00010 0.00010 1.93790 A4 1.86691 0.00000 0.00000 0.00003 0.00003 1.86694 A5 1.87663 -0.00001 0.00000 -0.00005 -0.00005 1.87657 A6 1.88472 -0.00000 0.00000 -0.00003 -0.00003 1.88469 A7 2.11135 -0.00002 -0.00000 -0.00009 -0.00009 2.11126 A8 2.11115 0.00001 0.00000 0.00006 0.00006 2.11122 A9 2.06064 0.00001 -0.00000 0.00003 0.00003 2.06067 A10 2.10543 0.00001 0.00000 0.00004 0.00004 2.10548 A11 2.10137 0.00006 0.00000 0.00048 0.00048 2.10185 A12 2.07635 -0.00006 -0.00000 -0.00052 -0.00052 2.07583 A13 2.10125 -0.00002 -0.00000 -0.00009 -0.00009 2.10116 A14 2.08781 0.00001 -0.00000 0.00002 0.00002 2.08782 A15 2.09411 0.00001 0.00000 0.00007 0.00007 2.09419 A16 2.08599 0.00001 -0.00000 0.00004 0.00004 2.08603 A17 2.09419 -0.00001 -0.00000 0.00001 0.00001 2.09420 A18 2.10300 -0.00001 0.00000 -0.00005 -0.00005 2.10296 A19 2.09405 0.00001 0.00000 0.00006 0.00006 2.09411 A20 2.09821 -0.00001 0.00000 -0.00006 -0.00006 2.09816 A21 2.09092 -0.00000 -0.00000 0.00000 0.00000 2.09092 A22 2.11899 -0.00002 0.00000 -0.00008 -0.00008 2.11892 A23 2.07590 -0.00000 -0.00000 -0.00006 -0.00006 2.07585 A24 2.08829 0.00002 -0.00000 0.00013 0.00013 2.08842 A25 2.16607 0.00002 -0.00000 0.00000 0.00000 2.16608 A26 2.01878 -0.00001 0.00000 0.00007 0.00007 2.01885 A27 2.09831 -0.00001 -0.00000 -0.00007 -0.00007 2.09824 D1 -1.06100 0.00000 -0.00001 0.00084 0.00083 -1.06017 D2 2.09031 -0.00000 -0.00001 0.00062 0.00061 2.09092 D3 1.02598 0.00000 -0.00001 0.00084 0.00083 1.02681 D4 -2.10590 -0.00000 -0.00001 0.00062 0.00061 -2.10529 D5 3.12703 0.00000 -0.00001 0.00086 0.00085 3.12788 D6 -0.00484 0.00000 -0.00001 0.00064 0.00063 -0.00421 D7 -3.13414 0.00000 0.00000 -0.00011 -0.00011 -3.13424 D8 0.01616 -0.00002 -0.00001 -0.00059 -0.00060 0.01556 D9 -0.00199 0.00001 0.00000 0.00011 0.00011 -0.00188 D10 -3.13488 -0.00001 -0.00001 -0.00038 -0.00038 -3.13526 D11 3.13296 0.00000 -0.00000 0.00030 0.00030 3.13326 D12 -0.00534 0.00000 0.00000 0.00018 0.00018 -0.00516 D13 0.00081 0.00000 -0.00000 0.00009 0.00009 0.00090 D14 -3.13749 -0.00000 -0.00000 -0.00003 -0.00003 -3.13752 D15 0.00325 -0.00001 -0.00000 -0.00023 -0.00023 0.00302 D16 3.13954 -0.00001 -0.00000 -0.00024 -0.00025 3.13929 D17 3.13627 0.00001 0.00001 0.00025 0.00026 3.13652 D18 -0.01063 0.00001 0.00001 0.00023 0.00024 -0.01039 D19 -1.57935 -0.00005 0.00001 0.00048 0.00048 -1.57887 D20 1.56891 0.00002 0.00002 0.00103 0.00104 1.56996 D21 1.57080 -0.00007 0.00000 0.00000 -0.00000 1.57080 D22 -1.56412 -0.00000 0.00001 0.00055 0.00056 -1.56356 D23 -0.00326 0.00001 0.00000 0.00015 0.00015 -0.00311 D24 3.13632 0.00001 0.00000 0.00035 0.00035 3.13668 D25 -3.13953 0.00001 0.00000 0.00017 0.00017 -3.13936 D26 0.00006 0.00001 0.00000 0.00037 0.00037 0.00043 D27 0.00207 0.00000 0.00000 0.00005 0.00005 0.00212 D28 -3.14034 -0.00000 -0.00000 -0.00012 -0.00012 -3.14046 D29 -3.13750 -0.00000 0.00000 -0.00016 -0.00016 -3.13766 D30 0.00327 -0.00001 0.00000 -0.00032 -0.00032 0.00295 D31 -0.00087 -0.00001 -0.00000 -0.00017 -0.00017 -0.00104 D32 3.13741 -0.00000 -0.00000 -0.00004 -0.00004 3.13736 D33 3.14154 -0.00000 0.00000 -0.00001 -0.00000 3.14153 D34 -0.00337 0.00000 -0.00000 0.00012 0.00012 -0.00325 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001700 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-7.465120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = 0.0 ! ! R2 R(1,15) 1.098 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4082 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5053 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,6) 1.394 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2118 -DE/DX = 0.0001 ! ! R17 R(12,14) 1.1143 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.75 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3784 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0275 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9661 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5228 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9867 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9714 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9601 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0662 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6324 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.3997 -DE/DX = 0.0001 ! ! A12 A(4,3,12) 118.9662 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 120.393 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6225 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9838 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5184 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.9883 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4932 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9804 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2188 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8008 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4094 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9404 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6499 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1068 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.6675 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2246 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -60.7909 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.7659 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.7842 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -120.6589 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.1658 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.2774 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5729 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.9258 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.114 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.6154 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.5054 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.306 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0465 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.765 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1864 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.8823 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.6948 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.6092 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) -90.4903 -DE/DX = -0.0001 ! ! D20 D(2,3,12,14) 89.8921 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 90.0001 -DE/DX = -0.0001 ! ! D22 D(4,3,12,14) -89.6175 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1869 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 179.698 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.8817 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0032 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.1187 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.9283 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.7656 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.1874 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0499 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.7602 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9969 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01075192 RMS(Int)= 0.00772519 Iteration 2 RMS(Cart)= 0.00021398 RMS(Int)= 0.00772157 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00772157 Iteration 1 RMS(Cart)= 0.00458540 RMS(Int)= 0.00327576 Iteration 2 RMS(Cart)= 0.00195048 RMS(Int)= 0.00365398 Iteration 3 RMS(Cart)= 0.00082858 RMS(Int)= 0.00400600 Iteration 4 RMS(Cart)= 0.00035182 RMS(Int)= 0.00418066 Iteration 5 RMS(Cart)= 0.00014936 RMS(Int)= 0.00425866 Iteration 6 RMS(Cart)= 0.00006340 RMS(Int)= 0.00429242 Iteration 7 RMS(Cart)= 0.00002691 RMS(Int)= 0.00430686 Iteration 8 RMS(Cart)= 0.00001142 RMS(Int)= 0.00431301 Iteration 9 RMS(Cart)= 0.00000485 RMS(Int)= 0.00431563 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.00431674 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00431721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046586 -0.128133 0.021606 2 6 0 -0.005705 -0.047262 1.530904 3 6 0 1.175743 0.026173 2.293736 4 6 0 1.118589 0.105970 3.688543 5 6 0 -0.111752 0.094677 4.346707 6 6 0 -1.287858 0.013158 3.602962 7 6 0 -1.228856 -0.055841 2.210150 8 1 0 -2.149723 -0.119109 1.634992 9 1 0 -2.252226 0.005457 4.103751 10 1 0 -0.147979 0.149131 5.431136 11 1 0 2.040560 0.170459 4.261247 12 6 0 2.519291 0.066934 1.616339 13 8 0 3.138258 -0.918341 1.276805 14 1 0 2.898326 1.082618 1.358624 15 1 0 0.534224 0.752835 -0.416391 16 1 0 0.612081 -1.005773 -0.312120 17 1 0 -0.959429 -0.192955 -0.403208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512367 0.000000 3 C 2.541925 1.408236 0.000000 4 C 3.827587 2.437811 1.398256 0.000000 5 C 4.333729 2.821372 2.424257 1.395366 0.000000 6 C 3.824502 2.437415 2.789906 2.409757 1.393925 7 C 2.534108 1.399124 2.407449 2.778907 2.415668 8 H 2.725227 2.147744 3.393195 3.866470 3.398886 9 H 4.686821 3.416018 3.876539 3.397778 2.156065 10 H 5.420124 3.907764 3.407438 2.154690 1.086400 11 H 4.694640 3.418973 2.154025 1.087281 2.155341 12 C 2.948813 2.529021 1.505208 2.501504 3.791842 13 O 3.429051 3.272285 2.403689 3.308286 4.584001 14 H 3.374309 3.120851 2.226612 3.090279 4.354909 15 H 1.098061 2.173393 2.878258 4.196474 4.851551 16 H 1.096089 2.167289 2.858866 4.183040 4.841445 17 H 1.093954 2.161389 3.446808 4.598906 4.833526 6 7 8 9 10 6 C 0.000000 7 C 1.395768 0.000000 8 H 2.152490 1.087568 0.000000 9 H 1.086671 2.153316 2.474024 0.000000 10 H 2.158711 3.403683 4.299958 2.492078 0.000000 11 H 3.396535 3.866173 4.953739 4.298842 2.481692 12 C 4.294642 3.796880 4.672756 5.381299 4.655509 13 O 5.086178 4.548266 5.360019 6.156488 5.403454 14 H 4.868772 4.365182 5.196472 5.934997 5.170756 15 H 4.474629 3.265138 3.488843 5.362328 5.918059 16 H 4.469436 3.263935 3.493562 5.359735 5.907325 17 H 4.024891 2.630785 2.361463 4.692906 5.900427 11 12 13 14 15 11 H 0.000000 12 C 2.689877 0.000000 13 O 3.361149 1.212093 0.000000 14 H 3.161173 1.114315 2.016953 0.000000 15 H 4.948586 2.922831 3.527142 2.974628 0.000000 16 H 4.933534 2.916694 2.985614 3.518477 1.763416 17 H 5.557800 4.030832 4.487724 4.428704 1.767963 16 17 16 H 0.000000 17 H 1.771614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7373862 1.4663411 0.9966348 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.4911536976 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.020341 0.009043 -0.004250 Rot= 0.999997 -0.001223 -0.002022 0.000227 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875038104 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112234 -0.000218278 -0.000170099 2 6 0.000443768 -0.001089739 -0.000707824 3 6 0.001538103 0.002441432 0.003212441 4 6 -0.000551772 -0.000302884 -0.000013033 5 6 0.000082268 -0.000157216 0.000256588 6 6 -0.000003664 0.000118924 0.000037554 7 6 0.000130343 0.000046110 0.000099986 8 1 0.000054307 0.000035208 -0.000034632 9 1 0.000000443 -0.000024806 0.000004406 10 1 -0.000041852 -0.000016844 0.000017536 11 1 0.000001885 0.000013220 0.000085039 12 6 -0.004855650 -0.001374846 -0.008862777 13 8 0.001593844 0.000189250 0.002554752 14 1 0.001748929 0.000192342 0.003378928 15 1 -0.000008879 -0.000056786 -0.000000656 16 1 0.000026423 0.000157197 0.000078743 17 1 -0.000046261 0.000047717 0.000063047 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862777 RMS 0.001708401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003876621 RMS 0.000773860 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.00932 0.01795 0.01988 0.02114 Eigenvalues --- 0.02153 0.02157 0.02279 0.02367 0.02788 Eigenvalues --- 0.04072 0.07001 0.07050 0.13114 0.14647 Eigenvalues --- 0.15031 0.15445 0.15977 0.16094 0.16253 Eigenvalues --- 0.16301 0.16707 0.21317 0.22223 0.22500 Eigenvalues --- 0.24781 0.25326 0.31555 0.32402 0.33059 Eigenvalues --- 0.33941 0.34195 0.34445 0.35169 0.35210 Eigenvalues --- 0.35269 0.35508 0.41347 0.42082 0.43932 Eigenvalues --- 0.46579 0.47828 0.49551 0.902851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.37700523D-04 EMin= 7.30383379D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03342677 RMS(Int)= 0.00196854 Iteration 2 RMS(Cart)= 0.00182417 RMS(Int)= 0.00036852 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00036851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036851 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 0.00003 0.00000 -0.00072 -0.00072 2.85724 R2 2.07503 -0.00005 0.00000 -0.00002 -0.00002 2.07502 R3 2.07131 -0.00014 0.00000 -0.00063 -0.00063 2.07068 R4 2.06727 0.00002 0.00000 0.00000 0.00000 2.06727 R5 2.66118 0.00002 0.00000 -0.00105 -0.00100 2.66018 R6 2.64396 0.00001 0.00000 0.00119 0.00119 2.64515 R7 2.64232 0.00026 0.00000 0.00079 0.00085 2.64317 R8 2.84443 -0.00006 0.00000 0.00054 0.00054 2.84497 R9 2.63686 -0.00002 0.00000 -0.00039 -0.00039 2.63647 R10 2.05466 0.00005 0.00000 0.00006 0.00006 2.05472 R11 2.63414 -0.00004 0.00000 0.00051 0.00046 2.63460 R12 2.05300 0.00002 0.00000 -0.00004 -0.00004 2.05296 R13 2.63762 0.00013 0.00000 -0.00077 -0.00082 2.63679 R14 2.05351 0.00000 0.00000 0.00011 0.00011 2.05362 R15 2.05521 -0.00003 0.00000 -0.00014 -0.00014 2.05506 R16 2.29052 -0.00006 0.00000 -0.00013 -0.00013 2.29039 R17 2.10575 -0.00001 0.00000 -0.00019 -0.00019 2.10556 A1 1.95037 0.00004 0.00000 0.00001 0.00001 1.95039 A2 1.94390 -0.00004 0.00000 -0.00175 -0.00175 1.94215 A3 1.93790 -0.00009 0.00000 0.00012 0.00012 1.93802 A4 1.86694 -0.00003 0.00000 0.00042 0.00042 1.86736 A5 1.87657 0.00002 0.00000 -0.00003 -0.00003 1.87655 A6 1.88469 0.00011 0.00000 0.00132 0.00132 1.88602 A7 2.11108 0.00038 0.00000 0.00080 0.00075 2.11182 A8 2.11110 -0.00010 0.00000 -0.00005 -0.00010 2.11099 A9 2.06097 -0.00027 0.00000 -0.00069 -0.00061 2.06036 A10 2.10487 0.00007 0.00000 0.00123 0.00086 2.10573 A11 2.10190 -0.00110 0.00000 0.00679 0.00620 2.10810 A12 2.07586 0.00105 0.00000 -0.00617 -0.00674 2.06912 A13 2.10145 0.00013 0.00000 -0.00062 -0.00052 2.10092 A14 2.08766 0.00001 0.00000 0.00108 0.00102 2.08868 A15 2.09406 -0.00014 0.00000 -0.00043 -0.00049 2.09357 A16 2.08605 -0.00019 0.00000 -0.00004 -0.00005 2.08600 A17 2.09419 0.00014 0.00000 0.00017 0.00017 2.09435 A18 2.10295 0.00005 0.00000 -0.00012 -0.00012 2.10283 A19 2.09400 0.00004 0.00000 0.00040 0.00033 2.09433 A20 2.09821 -0.00002 0.00000 -0.00039 -0.00036 2.09785 A21 2.09097 -0.00002 0.00000 0.00001 0.00003 2.09101 A22 2.11894 0.00023 0.00000 0.00004 0.00002 2.11896 A23 2.07583 -0.00017 0.00000 -0.00051 -0.00050 2.07533 A24 2.08841 -0.00005 0.00000 0.00046 0.00047 2.08888 A25 2.16502 0.00069 0.00000 -0.00076 -0.00255 2.16247 A26 2.01793 -0.00005 0.00000 0.00561 0.00382 2.02176 A27 2.09721 -0.00017 0.00000 0.00321 0.00142 2.09863 D1 -1.06068 0.00000 0.00000 0.00133 0.00132 -1.05935 D2 2.09143 -0.00001 0.00000 -0.00477 -0.00476 2.08667 D3 1.02630 -0.00004 0.00000 0.00069 0.00068 1.02698 D4 -2.10478 -0.00005 0.00000 -0.00541 -0.00540 -2.11018 D5 3.12738 0.00001 0.00000 0.00127 0.00126 3.12864 D6 -0.00371 0.00000 0.00000 -0.00483 -0.00482 -0.00853 D7 3.13720 0.00027 0.00000 0.02081 0.02086 -3.12513 D8 0.03190 -0.00027 0.00000 -0.03901 -0.03919 -0.00729 D9 -0.01461 0.00028 0.00000 0.02674 0.02677 0.01216 D10 -3.11991 -0.00026 0.00000 -0.03307 -0.03328 3.13000 D11 3.13721 -0.00013 0.00000 -0.00914 -0.00920 3.12801 D12 -0.00296 -0.00008 0.00000 -0.00496 -0.00499 -0.00795 D13 0.00584 -0.00015 0.00000 -0.01508 -0.01512 -0.00928 D14 -3.13433 -0.00009 0.00000 -0.01091 -0.01091 3.13794 D15 0.01607 -0.00021 0.00000 -0.02213 -0.02213 -0.00605 D16 -3.13262 -0.00021 0.00000 -0.01848 -0.01844 3.13212 D17 3.12191 0.00027 0.00000 0.03707 0.03687 -3.12441 D18 -0.02679 0.00027 0.00000 0.04072 0.04055 0.01376 D19 -1.50178 -0.00259 0.00000 0.05898 0.05897 -1.44281 D20 1.55617 0.00388 0.00000 0.17032 0.17029 1.72646 D21 1.67551 -0.00310 0.00000 0.00000 0.00001 1.67552 D22 -1.54973 0.00337 0.00000 0.11134 0.11132 -1.43840 D23 -0.00831 0.00002 0.00000 0.00506 0.00502 -0.00330 D24 3.13320 0.00003 0.00000 0.00457 0.00456 3.13776 D25 3.14041 0.00002 0.00000 0.00139 0.00131 -3.14146 D26 -0.00127 0.00003 0.00000 0.00090 0.00086 -0.00041 D27 -0.00048 0.00011 0.00000 0.00668 0.00670 0.00622 D28 -3.13954 0.00001 0.00000 0.00097 0.00100 -3.13855 D29 3.14120 0.00010 0.00000 0.00718 0.00716 -3.13484 D30 0.00213 -0.00000 0.00000 0.00147 0.00145 0.00359 D31 0.00164 -0.00005 0.00000 -0.00148 -0.00145 0.00018 D32 -3.14139 -0.00010 0.00000 -0.00568 -0.00570 3.13610 D33 3.14071 0.00005 0.00000 0.00421 0.00423 -3.13825 D34 -0.00232 -0.00000 0.00000 0.00000 -0.00002 -0.00233 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.197181 0.001800 NO RMS Displacement 0.033554 0.001200 NO Predicted change in Energy=-4.950076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034500 -0.131589 0.015209 2 6 0 -0.012026 -0.040182 1.523711 3 6 0 1.170568 0.059222 2.280829 4 6 0 1.119982 0.123629 3.677133 5 6 0 -0.107072 0.097429 4.340555 6 6 0 -1.285921 0.010415 3.601331 7 6 0 -1.232623 -0.057247 2.208661 8 1 0 -2.155064 -0.130179 1.637325 9 1 0 -2.247866 -0.007923 4.106614 10 1 0 -0.139069 0.144202 5.425453 11 1 0 2.043723 0.191256 4.246674 12 6 0 2.517535 0.067885 1.608436 13 8 0 3.105464 -0.932983 1.259720 14 1 0 2.981229 1.070532 1.462968 15 1 0 0.506103 0.753614 -0.431695 16 1 0 0.612941 -1.002539 -0.312720 17 1 0 -0.972275 -0.215543 -0.404421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511985 0.000000 3 C 2.541671 1.407706 0.000000 4 C 3.827936 2.438340 1.398703 0.000000 5 C 4.333717 2.821804 2.424107 1.395162 0.000000 6 C 3.824127 2.437596 2.789345 2.409758 1.394170 7 C 2.534237 1.399751 2.407094 2.779187 2.415733 8 H 2.724968 2.147933 3.392609 3.866673 3.399048 9 H 4.686585 3.416344 3.876040 3.397670 2.156114 10 H 5.420049 3.908162 3.407496 2.154590 1.086377 11 H 4.695369 3.419677 2.155082 1.087312 2.154886 12 C 2.956961 2.533285 1.505492 2.497152 3.788655 13 O 3.409084 3.253540 2.402281 3.301885 4.568772 14 H 3.496329 3.193267 2.229381 3.043582 4.331863 15 H 1.098052 2.173059 2.877756 4.201927 4.856020 16 H 1.095757 2.165455 2.857408 4.176634 4.835423 17 H 1.093954 2.161140 3.446424 4.599094 4.833356 6 7 8 9 10 6 C 0.000000 7 C 1.395331 0.000000 8 H 2.152323 1.087493 0.000000 9 H 1.086731 2.152993 2.474054 0.000000 10 H 2.158840 3.403557 4.299934 2.491888 0.000000 11 H 3.396425 3.866483 4.953971 4.298491 2.481192 12 C 4.294323 3.799949 4.676884 5.381049 4.651128 13 O 5.065314 4.526190 5.334813 6.133406 5.388937 14 H 4.889276 4.425437 5.277652 5.957798 5.127927 15 H 4.475376 3.263762 3.484787 5.362884 5.924003 16 H 4.466716 3.264512 3.496503 5.357610 5.899760 17 H 4.024361 2.630786 2.361145 4.692513 5.900092 11 12 13 14 15 11 H 0.000000 12 C 2.683285 0.000000 13 O 3.363494 1.212023 0.000000 14 H 3.066115 1.114215 2.017626 0.000000 15 H 4.956577 2.945881 3.530180 3.133119 0.000000 16 H 4.925480 2.909317 2.947894 3.613791 1.763418 17 H 5.558274 4.038650 4.462291 4.557557 1.767940 16 17 16 H 0.000000 17 H 1.772196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7301365 1.4718077 1.0001447 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6162504595 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.021492 0.000841 -0.008624 Rot= 0.999999 0.000663 -0.001413 0.000628 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875539363 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054966 0.000024842 -0.000258536 2 6 -0.000395235 -0.000030205 0.000103320 3 6 0.000218403 -0.001750894 -0.000186360 4 6 -0.000329087 0.001558975 -0.000390596 5 6 -0.000033757 -0.000013529 0.000106337 6 6 -0.000014897 -0.000069873 0.000322328 7 6 0.000428877 -0.000012062 -0.000486933 8 1 -0.000039251 0.000000517 0.000012044 9 1 0.000027646 0.000040805 -0.000010732 10 1 0.000000772 -0.000057332 0.000021359 11 1 0.000079500 0.000095516 0.000038339 12 6 0.000815063 0.000148884 0.002197014 13 8 -0.000714378 0.000194743 -0.001741164 14 1 0.000034182 -0.000054816 0.000219589 15 1 -0.000021594 -0.000084823 0.000022166 16 1 0.000027017 0.000025953 -0.000015551 17 1 -0.000028294 -0.000016699 0.000047377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197014 RMS 0.000556673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024672 RMS 0.000319932 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.01D-04 DEPred=-4.95D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.0619D+00 6.9296D-01 Trust test= 1.01D+00 RLast= 2.31D-01 DXMaxT set to 6.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00911 0.01790 0.02004 0.02116 Eigenvalues --- 0.02154 0.02159 0.02280 0.02374 0.02788 Eigenvalues --- 0.04097 0.07006 0.07056 0.12983 0.14655 Eigenvalues --- 0.14999 0.15430 0.15976 0.16094 0.16252 Eigenvalues --- 0.16310 0.16675 0.21302 0.22223 0.22464 Eigenvalues --- 0.24771 0.25334 0.31556 0.32403 0.33059 Eigenvalues --- 0.33944 0.34194 0.34445 0.35169 0.35211 Eigenvalues --- 0.35269 0.35507 0.41368 0.42095 0.43941 Eigenvalues --- 0.46575 0.47824 0.49558 0.902861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.23525046D-06 EMin= 7.30162035D-04 Quartic linear search produced a step of 0.08304. Iteration 1 RMS(Cart)= 0.00843404 RMS(Int)= 0.00007043 Iteration 2 RMS(Cart)= 0.00006506 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003346 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85724 0.00020 -0.00006 0.00074 0.00068 2.85792 R2 2.07502 -0.00009 -0.00000 -0.00020 -0.00020 2.07481 R3 2.07068 -0.00000 -0.00005 -0.00010 -0.00016 2.07052 R4 2.06727 0.00001 0.00000 0.00003 0.00003 2.06730 R5 2.66018 0.00029 -0.00008 0.00105 0.00098 2.66116 R6 2.64515 -0.00035 0.00010 -0.00115 -0.00105 2.64410 R7 2.64317 -0.00015 0.00007 -0.00075 -0.00067 2.64249 R8 2.84497 -0.00018 0.00004 -0.00075 -0.00070 2.84427 R9 2.63647 0.00001 -0.00003 0.00024 0.00021 2.63669 R10 2.05472 0.00009 0.00000 0.00032 0.00032 2.05505 R11 2.63460 -0.00008 0.00004 -0.00046 -0.00043 2.63417 R12 2.05296 0.00002 -0.00000 0.00005 0.00004 2.05300 R13 2.63679 0.00032 -0.00007 0.00100 0.00092 2.63772 R14 2.05362 -0.00003 0.00001 -0.00010 -0.00009 2.05353 R15 2.05506 0.00003 -0.00001 0.00009 0.00007 2.05514 R16 2.29039 -0.00001 -0.00001 0.00005 0.00004 2.29043 R17 2.10556 -0.00006 -0.00002 -0.00020 -0.00022 2.10535 A1 1.95039 0.00003 0.00000 -0.00002 -0.00002 1.95037 A2 1.94215 0.00003 -0.00015 0.00039 0.00024 1.94239 A3 1.93802 -0.00008 0.00001 -0.00080 -0.00079 1.93723 A4 1.86736 -0.00004 0.00004 0.00011 0.00014 1.86751 A5 1.87655 0.00003 -0.00000 0.00014 0.00014 1.87669 A6 1.88602 0.00003 0.00011 0.00022 0.00033 1.88634 A7 2.11182 0.00022 0.00006 0.00088 0.00094 2.11276 A8 2.11099 -0.00014 -0.00001 -0.00059 -0.00060 2.11039 A9 2.06036 -0.00008 -0.00005 -0.00030 -0.00034 2.06002 A10 2.10573 -0.00002 0.00007 -0.00032 -0.00029 2.10544 A11 2.10810 -0.00010 0.00051 -0.00073 -0.00029 2.10781 A12 2.06912 0.00013 -0.00056 0.00091 0.00028 2.06940 A13 2.10092 0.00013 -0.00004 0.00078 0.00075 2.10168 A14 2.08868 -0.00008 0.00009 -0.00040 -0.00033 2.08836 A15 2.09357 -0.00006 -0.00004 -0.00038 -0.00042 2.09315 A16 2.08600 -0.00010 -0.00000 -0.00051 -0.00051 2.08549 A17 2.09435 0.00005 0.00001 0.00011 0.00012 2.09447 A18 2.10283 0.00005 -0.00001 0.00040 0.00039 2.10322 A19 2.09433 -0.00001 0.00003 -0.00013 -0.00011 2.09422 A20 2.09785 -0.00000 -0.00003 0.00017 0.00014 2.09799 A21 2.09101 0.00001 0.00000 -0.00004 -0.00003 2.09097 A22 2.11896 0.00008 0.00000 0.00047 0.00047 2.11943 A23 2.07533 -0.00001 -0.00004 0.00022 0.00018 2.07551 A24 2.08888 -0.00007 0.00004 -0.00070 -0.00066 2.08823 A25 2.16247 0.00031 -0.00021 0.00083 0.00046 2.16293 A26 2.02176 -0.00018 0.00032 -0.00039 -0.00022 2.02153 A27 2.09863 -0.00009 0.00012 -0.00040 -0.00044 2.09819 D1 -1.05935 -0.00003 0.00011 -0.01591 -0.01580 -1.07516 D2 2.08667 0.00002 -0.00040 -0.01549 -0.01588 2.07078 D3 1.02698 -0.00004 0.00006 -0.01552 -0.01547 1.01152 D4 -2.11018 0.00001 -0.00045 -0.01510 -0.01555 -2.12573 D5 3.12864 -0.00004 0.00010 -0.01553 -0.01543 3.11321 D6 -0.00853 0.00001 -0.00040 -0.01511 -0.01550 -0.02403 D7 -3.12513 -0.00021 0.00173 0.00074 0.00248 -3.12265 D8 -0.00729 0.00026 -0.00325 -0.00640 -0.00967 -0.01696 D9 0.01216 -0.00026 0.00222 0.00033 0.00255 0.01472 D10 3.13000 0.00021 -0.00276 -0.00682 -0.00960 3.12040 D11 3.12801 0.00003 -0.00076 -0.00173 -0.00250 3.12551 D12 -0.00795 0.00002 -0.00041 -0.00038 -0.00080 -0.00874 D13 -0.00928 0.00008 -0.00126 -0.00132 -0.00258 -0.01186 D14 3.13794 0.00007 -0.00091 0.00003 -0.00088 3.13707 D15 -0.00605 0.00029 -0.00184 0.00071 -0.00113 -0.00718 D16 3.13212 0.00024 -0.00153 0.00082 -0.00071 3.13142 D17 -3.12441 -0.00017 0.00306 0.00772 0.01077 -3.11364 D18 0.01376 -0.00022 0.00337 0.00783 0.01119 0.02495 D19 -1.44281 0.00156 0.00490 0.00702 0.01191 -1.43090 D20 1.72646 -0.00003 0.01414 0.00516 0.01930 1.74576 D21 1.67552 0.00202 0.00000 0.00000 0.00000 1.67552 D22 -1.43840 0.00043 0.00924 -0.00185 0.00739 -1.43102 D23 -0.00330 -0.00013 0.00042 -0.00078 -0.00037 -0.00366 D24 3.13776 -0.00011 0.00038 -0.00161 -0.00123 3.13653 D25 -3.14146 -0.00008 0.00011 -0.00089 -0.00079 3.14093 D26 -0.00041 -0.00006 0.00007 -0.00172 -0.00165 -0.00206 D27 0.00622 -0.00005 0.00056 -0.00019 0.00036 0.00658 D28 -3.13855 0.00004 0.00008 0.00071 0.00079 -3.13775 D29 -3.13484 -0.00007 0.00059 0.00064 0.00123 -3.13360 D30 0.00359 0.00002 0.00012 0.00154 0.00166 0.00525 D31 0.00018 0.00007 -0.00012 0.00127 0.00115 0.00133 D32 3.13610 0.00009 -0.00047 -0.00009 -0.00056 3.13554 D33 -3.13825 -0.00001 0.00035 0.00037 0.00072 -3.13753 D34 -0.00233 -0.00000 -0.00000 -0.00099 -0.00099 -0.00332 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.033564 0.001800 NO RMS Displacement 0.008436 0.001200 NO Predicted change in Energy=-6.930608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033347 -0.129933 0.014147 2 6 0 -0.012038 -0.037209 1.522965 3 6 0 1.170748 0.065257 2.280338 4 6 0 1.119725 0.127771 3.676354 5 6 0 -0.107017 0.098075 4.340443 6 6 0 -1.285517 0.009842 3.601231 7 6 0 -1.231928 -0.055976 2.207994 8 1 0 -2.154557 -0.130405 1.637080 9 1 0 -2.247473 -0.010512 4.106312 10 1 0 -0.138618 0.142284 5.425482 11 1 0 2.043501 0.197128 4.245956 12 6 0 2.517701 0.063518 1.608695 13 8 0 3.097645 -0.941465 1.258379 14 1 0 2.993055 1.061777 1.471807 15 1 0 0.488342 0.762767 -0.434795 16 1 0 0.626141 -0.991036 -0.313879 17 1 0 -0.972928 -0.231882 -0.402727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512346 0.000000 3 C 2.543109 1.408224 0.000000 4 C 3.828628 2.438276 1.398346 0.000000 5 C 4.334574 2.822323 2.424416 1.395274 0.000000 6 C 3.824410 2.437858 2.789457 2.409303 1.393945 7 C 2.533645 1.399196 2.406820 2.778510 2.415884 8 H 2.724121 2.147579 3.392597 3.866033 3.398940 9 H 4.686387 3.416368 3.876101 3.397353 2.155960 10 H 5.420907 3.908693 3.407684 2.154783 1.086399 11 H 4.696371 3.419771 2.154703 1.087483 2.154870 12 C 2.958382 2.533194 1.505121 2.496734 3.788507 13 O 3.405381 3.249278 2.402253 3.301823 4.566138 14 H 3.507823 3.200152 2.228807 3.040027 4.332233 15 H 1.097945 2.173285 2.885159 4.207542 4.857897 16 H 1.095675 2.165884 2.853473 4.173405 4.835948 17 H 1.093968 2.160902 3.447096 4.598635 4.832839 6 7 8 9 10 6 C 0.000000 7 C 1.395820 0.000000 8 H 2.152392 1.087532 0.000000 9 H 1.086683 2.153372 2.473887 0.000000 10 H 2.158891 3.403948 4.300042 2.492153 0.000000 11 H 3.396043 3.865978 4.953504 4.298264 2.481116 12 C 4.293897 3.799100 4.676367 5.380563 4.650818 13 O 5.060242 4.520073 5.327931 6.127616 5.386340 14 H 4.893587 4.431910 5.286447 5.962681 5.126831 15 H 4.472469 3.257914 3.474958 5.357639 5.926292 16 H 4.470378 3.269036 3.504169 5.362572 5.899961 17 H 4.023409 2.629428 2.359525 4.690939 5.899500 11 12 13 14 15 11 H 0.000000 12 C 2.682884 0.000000 13 O 3.366486 1.212042 0.000000 14 H 3.056988 1.114101 2.017292 0.000000 15 H 4.964665 2.963629 3.546788 3.161982 0.000000 16 H 4.920644 2.895924 2.929639 3.606244 1.763358 17 H 5.558161 4.039501 4.453351 4.573451 1.767954 16 17 16 H 0.000000 17 H 1.772351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7280901 1.4729711 1.0009841 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6450797177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002278 0.000929 -0.000599 Rot= 1.000000 0.000077 -0.000110 0.000695 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875546099 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047264 -0.000006373 -0.000033021 2 6 -0.000036720 -0.000010518 0.000011953 3 6 -0.000347800 -0.002661620 -0.000827400 4 6 -0.000030989 0.001840079 -0.000095303 5 6 0.000006379 0.000038730 0.000020169 6 6 -0.000024462 0.000005068 0.000010648 7 6 0.000012556 -0.000016176 -0.000044468 8 1 -0.000015344 0.000005290 0.000010557 9 1 -0.000003189 -0.000002084 -0.000008722 10 1 0.000004259 -0.000011596 -0.000008041 11 1 0.000007723 0.000006864 -0.000001457 12 6 0.001456790 0.000642464 0.002952261 13 8 -0.001010392 0.000139943 -0.002022562 14 1 0.000019979 0.000018111 0.000005407 15 1 0.000009377 0.000003724 0.000003299 16 1 -0.000007584 0.000007431 0.000014660 17 1 0.000006681 0.000000663 0.000012020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952261 RMS 0.000736713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487193 RMS 0.000371844 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 17 out of 61 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 DE= -6.74D-06 DEPred=-6.93D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 1.1654D+00 1.5025D-01 Trust test= 9.72D-01 RLast= 5.01D-02 DXMaxT set to 6.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00075 0.00896 0.01794 0.02011 0.02110 Eigenvalues --- 0.02153 0.02171 0.02280 0.02382 0.02790 Eigenvalues --- 0.03998 0.07007 0.07059 0.13341 0.14622 Eigenvalues --- 0.15031 0.15503 0.15988 0.16082 0.16225 Eigenvalues --- 0.16291 0.16798 0.21334 0.22204 0.22231 Eigenvalues --- 0.24739 0.25317 0.31471 0.32452 0.33068 Eigenvalues --- 0.33957 0.34189 0.34450 0.35168 0.35210 Eigenvalues --- 0.35274 0.35507 0.41090 0.42039 0.43949 Eigenvalues --- 0.46460 0.47921 0.49531 0.902901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.28315008D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86802 0.13198 Iteration 1 RMS(Cart)= 0.00143827 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 0.00000 -0.00009 0.00010 0.00001 2.85793 R2 2.07481 0.00001 0.00003 -0.00004 -0.00001 2.07480 R3 2.07052 -0.00001 0.00002 -0.00003 -0.00001 2.07051 R4 2.06730 -0.00001 -0.00000 -0.00003 -0.00003 2.06727 R5 2.66116 0.00008 -0.00013 0.00022 0.00009 2.66125 R6 2.64410 -0.00000 0.00014 -0.00011 0.00003 2.64413 R7 2.64249 -0.00001 0.00009 -0.00002 0.00007 2.64257 R8 2.84427 -0.00000 0.00009 -0.00011 -0.00002 2.84424 R9 2.63669 0.00001 -0.00003 -0.00001 -0.00003 2.63665 R10 2.05505 0.00001 -0.00004 0.00007 0.00002 2.05507 R11 2.63417 0.00002 0.00006 0.00003 0.00008 2.63426 R12 2.05300 -0.00001 -0.00001 -0.00002 -0.00002 2.05298 R13 2.63772 0.00001 -0.00012 0.00011 -0.00001 2.63771 R14 2.05353 -0.00000 0.00001 -0.00001 -0.00000 2.05353 R15 2.05514 0.00001 -0.00001 0.00003 0.00002 2.05515 R16 2.29043 -0.00001 -0.00000 -0.00002 -0.00003 2.29040 R17 2.10535 0.00002 0.00003 0.00006 0.00008 2.10543 A1 1.95037 -0.00000 0.00000 0.00007 0.00007 1.95044 A2 1.94239 -0.00001 -0.00003 -0.00016 -0.00019 1.94221 A3 1.93723 -0.00001 0.00010 -0.00014 -0.00003 1.93720 A4 1.86751 0.00001 -0.00002 0.00001 -0.00001 1.86749 A5 1.87669 0.00001 -0.00002 0.00015 0.00013 1.87682 A6 1.88634 0.00001 -0.00004 0.00008 0.00004 1.88638 A7 2.11276 0.00006 -0.00012 0.00031 0.00019 2.11295 A8 2.11039 -0.00005 0.00008 -0.00030 -0.00022 2.11017 A9 2.06002 -0.00001 0.00004 -0.00001 0.00003 2.06005 A10 2.10544 -0.00001 0.00004 -0.00015 -0.00011 2.10532 A11 2.10781 0.00012 0.00004 0.00071 0.00075 2.10856 A12 2.06940 -0.00009 -0.00004 -0.00059 -0.00062 2.06878 A13 2.10168 0.00001 -0.00010 0.00020 0.00010 2.10177 A14 2.08836 -0.00001 0.00004 -0.00018 -0.00013 2.08822 A15 2.09315 0.00000 0.00006 -0.00002 0.00004 2.09319 A16 2.08549 0.00000 0.00007 -0.00008 -0.00002 2.08547 A17 2.09447 -0.00001 -0.00002 0.00005 0.00004 2.09451 A18 2.10322 0.00000 -0.00005 0.00003 -0.00002 2.10320 A19 2.09422 0.00000 0.00001 -0.00005 -0.00003 2.09419 A20 2.09799 0.00001 -0.00002 0.00005 0.00003 2.09802 A21 2.09097 -0.00001 0.00000 -0.00000 0.00000 2.09097 A22 2.11943 0.00000 -0.00006 0.00010 0.00004 2.11947 A23 2.07551 0.00002 -0.00002 0.00008 0.00006 2.07557 A24 2.08823 -0.00002 0.00009 -0.00018 -0.00010 2.08813 A25 2.16293 0.00003 -0.00006 0.00013 0.00007 2.16300 A26 2.02153 0.00002 0.00003 -0.00009 -0.00006 2.02147 A27 2.09819 0.00001 0.00006 -0.00009 -0.00003 2.09816 D1 -1.07516 -0.00000 0.00209 0.00141 0.00349 -1.07166 D2 2.07078 0.00001 0.00210 0.00141 0.00350 2.07429 D3 1.01152 -0.00001 0.00204 0.00136 0.00340 1.01492 D4 -2.12573 0.00001 0.00205 0.00136 0.00341 -2.12232 D5 3.11321 -0.00001 0.00204 0.00126 0.00330 3.11651 D6 -0.02403 0.00001 0.00205 0.00126 0.00331 -0.02073 D7 -3.12265 -0.00028 -0.00033 0.00043 0.00010 -3.12255 D8 -0.01696 0.00040 0.00128 -0.00076 0.00052 -0.01645 D9 0.01472 -0.00030 -0.00034 0.00043 0.00009 0.01481 D10 3.12040 0.00038 0.00127 -0.00076 0.00051 3.12091 D11 3.12551 0.00010 0.00033 -0.00024 0.00009 3.12560 D12 -0.00874 0.00005 0.00011 -0.00033 -0.00023 -0.00897 D13 -0.01186 0.00012 0.00034 -0.00024 0.00010 -0.01176 D14 3.13707 0.00007 0.00012 -0.00033 -0.00022 3.13685 D15 -0.00718 0.00030 0.00015 -0.00041 -0.00027 -0.00745 D16 3.13142 0.00027 0.00009 0.00004 0.00014 3.13155 D17 -3.11364 -0.00037 -0.00142 0.00072 -0.00070 -3.11434 D18 0.02495 -0.00040 -0.00148 0.00118 -0.00029 0.02466 D19 -1.43090 0.00182 -0.00157 0.00116 -0.00041 -1.43131 D20 1.74576 -0.00032 -0.00255 0.00285 0.00030 1.74606 D21 1.67552 0.00249 -0.00000 0.00000 -0.00000 1.67552 D22 -1.43102 0.00035 -0.00098 0.00169 0.00072 -1.43030 D23 -0.00366 -0.00012 0.00005 0.00019 0.00024 -0.00342 D24 3.13653 -0.00008 0.00016 -0.00024 -0.00008 3.13645 D25 3.14093 -0.00008 0.00010 -0.00027 -0.00016 3.14077 D26 -0.00206 -0.00005 0.00022 -0.00070 -0.00048 -0.00254 D27 0.00658 -0.00006 -0.00005 -0.00000 -0.00005 0.00653 D28 -3.13775 0.00002 -0.00010 0.00004 -0.00006 -3.13782 D29 -3.13360 -0.00010 -0.00016 0.00043 0.00027 -3.13333 D30 0.00525 -0.00002 -0.00022 0.00048 0.00026 0.00551 D31 0.00133 0.00006 -0.00015 0.00003 -0.00012 0.00121 D32 3.13554 0.00011 0.00007 0.00012 0.00020 3.13573 D33 -3.13753 -0.00002 -0.00010 -0.00001 -0.00011 -3.13764 D34 -0.00332 0.00003 0.00013 0.00008 0.00021 -0.00311 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006452 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-1.542376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032795 -0.130248 0.013920 2 6 0 -0.012119 -0.037440 1.522751 3 6 0 1.170795 0.065166 2.279991 4 6 0 1.119792 0.127612 3.676050 5 6 0 -0.106866 0.098036 4.340259 6 6 0 -1.285467 0.009690 3.601137 7 6 0 -1.231955 -0.056291 2.207910 8 1 0 -2.154686 -0.130620 1.637131 9 1 0 -2.247393 -0.010634 4.106275 10 1 0 -0.138382 0.142121 5.425294 11 1 0 2.043652 0.197205 4.245512 12 6 0 2.518128 0.064269 1.609136 13 8 0 3.098938 -0.940289 1.259091 14 1 0 2.993246 1.062825 1.473230 15 1 0 0.490774 0.760879 -0.435095 16 1 0 0.622726 -0.993342 -0.314006 17 1 0 -0.973849 -0.228939 -0.402803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512349 0.000000 3 C 2.543286 1.408271 0.000000 4 C 3.828740 2.438271 1.398385 0.000000 5 C 4.334608 2.822355 2.424501 1.395256 0.000000 6 C 3.824332 2.437893 2.789574 2.409313 1.393990 7 C 2.533507 1.399214 2.406898 2.778484 2.415896 8 H 2.723947 2.147640 3.392701 3.866016 3.398933 9 H 4.686249 3.416396 3.876218 3.397372 2.156017 10 H 5.420928 3.908712 3.407756 2.154778 1.086388 11 H 4.696503 3.419749 2.154666 1.087496 2.154888 12 C 2.959633 2.533764 1.505109 2.496295 3.788241 13 O 3.407029 3.250128 2.402272 3.301382 4.566059 14 H 3.509598 3.200821 2.228792 3.039222 4.331440 15 H 1.097937 2.173333 2.884118 4.206924 4.858039 16 H 1.095667 2.165746 2.854758 4.174226 4.835866 17 H 1.093952 2.160869 3.447228 4.598642 4.832723 6 7 8 9 10 6 C 0.000000 7 C 1.395814 0.000000 8 H 2.152335 1.087541 0.000000 9 H 1.086682 2.153366 2.473795 0.000000 10 H 2.158910 3.403944 4.300006 2.492202 0.000000 11 H 3.396088 3.865965 4.953500 4.298331 2.481168 12 C 4.293994 3.799499 4.676960 5.380660 4.650395 13 O 5.060696 4.520879 5.329075 6.128129 5.386010 14 H 4.893308 4.432212 5.287001 5.962343 5.125778 15 H 4.473308 3.258994 3.476686 5.358809 5.926455 16 H 4.469409 3.267717 3.502177 5.361174 5.899842 17 H 4.023131 2.629116 2.359105 4.690561 5.899357 11 12 13 14 15 11 H 0.000000 12 C 2.682028 0.000000 13 O 3.365447 1.212027 0.000000 14 H 3.055580 1.114145 2.017298 0.000000 15 H 4.963592 2.962147 3.544963 3.161526 0.000000 16 H 4.921955 2.899926 2.934122 3.611288 1.763340 17 H 5.558214 4.040764 4.455952 4.574495 1.768022 16 17 16 H 0.000000 17 H 1.772357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7272784 1.4729829 1.0008339 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6305605739 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000471 -0.000267 -0.000073 Rot= 1.000000 0.000017 0.000028 -0.000127 Ang= 0.01 deg. 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) = -384.875546236 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004822 0.000000462 -0.000003455 2 6 -0.000013725 0.000007607 0.000010659 3 6 -0.000401185 -0.002640842 -0.000785788 4 6 -0.000027235 0.001868562 -0.000109071 5 6 -0.000030553 -0.000001862 0.000001280 6 6 0.000013066 -0.000001079 0.000025288 7 6 0.000016882 0.000001608 -0.000025210 8 1 -0.000002902 -0.000001120 0.000004581 9 1 -0.000001839 0.000000114 -0.000006269 10 1 0.000005785 0.000000430 -0.000000574 11 1 -0.000003031 0.000001595 0.000003832 12 6 0.001453388 0.000649161 0.002935350 13 8 -0.001013604 0.000121548 -0.002047707 14 1 -0.000003910 0.000000221 -0.000004452 15 1 0.000003587 -0.000001264 0.000002886 16 1 0.000006233 -0.000002953 -0.000005078 17 1 0.000003866 -0.000002189 0.000003727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935350 RMS 0.000736250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504376 RMS 0.000373706 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 17 out of 61 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= -1.37D-07 DEPred=-1.54D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 8.56D-03 DXMaxT set to 6.93D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00079 0.00908 0.01794 0.02019 0.02097 Eigenvalues --- 0.02153 0.02180 0.02279 0.02387 0.02788 Eigenvalues --- 0.04129 0.07001 0.07067 0.13850 0.14417 Eigenvalues --- 0.14990 0.15522 0.15867 0.16025 0.16155 Eigenvalues --- 0.16342 0.16566 0.21324 0.22195 0.22229 Eigenvalues --- 0.24818 0.25434 0.31206 0.32512 0.33075 Eigenvalues --- 0.34016 0.34193 0.34401 0.35168 0.35210 Eigenvalues --- 0.35270 0.35515 0.40396 0.41984 0.44031 Eigenvalues --- 0.46888 0.48121 0.49815 0.903681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.69997037D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76409 0.22505 0.01086 Iteration 1 RMS(Cart)= 0.00024472 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85793 0.00000 -0.00001 0.00002 0.00001 2.85793 R2 2.07480 -0.00000 0.00001 -0.00000 0.00000 2.07480 R3 2.07051 0.00001 0.00001 0.00001 0.00001 2.07052 R4 2.06727 -0.00000 0.00001 -0.00002 -0.00001 2.06726 R5 2.66125 -0.00001 -0.00003 0.00004 0.00001 2.66125 R6 2.64413 -0.00001 0.00000 -0.00005 -0.00004 2.64409 R7 2.64257 -0.00002 -0.00001 -0.00003 -0.00004 2.64253 R8 2.84424 -0.00000 0.00001 -0.00002 -0.00001 2.84424 R9 2.63665 0.00001 0.00001 0.00003 0.00003 2.63669 R10 2.05507 -0.00000 -0.00001 0.00001 -0.00000 2.05507 R11 2.63426 -0.00001 -0.00002 -0.00002 -0.00004 2.63422 R12 2.05298 -0.00000 0.00000 -0.00001 -0.00000 2.05297 R13 2.63771 0.00002 -0.00001 0.00005 0.00004 2.63775 R14 2.05353 -0.00000 0.00000 -0.00001 -0.00000 2.05353 R15 2.05515 -0.00000 -0.00000 0.00001 0.00000 2.05515 R16 2.29040 0.00001 0.00001 -0.00001 0.00000 2.29040 R17 2.10543 -0.00000 -0.00002 0.00002 -0.00000 2.10543 A1 1.95044 -0.00000 -0.00002 -0.00003 -0.00005 1.95040 A2 1.94221 0.00001 0.00004 -0.00000 0.00004 1.94225 A3 1.93720 -0.00000 0.00002 -0.00003 -0.00001 1.93718 A4 1.86749 -0.00000 0.00000 -0.00001 -0.00001 1.86748 A5 1.87682 0.00000 -0.00003 0.00005 0.00002 1.87684 A6 1.88638 -0.00000 -0.00001 0.00002 0.00001 1.88639 A7 2.11295 -0.00000 -0.00005 0.00002 -0.00003 2.11292 A8 2.11017 0.00001 0.00006 -0.00003 0.00003 2.11020 A9 2.06005 -0.00001 -0.00000 0.00000 -0.00000 2.06005 A10 2.10532 0.00002 0.00003 -0.00003 0.00000 2.10533 A11 2.10856 -0.00001 -0.00017 0.00012 -0.00005 2.10851 A12 2.06878 0.00000 0.00014 -0.00009 0.00005 2.06883 A13 2.10177 -0.00001 -0.00003 0.00004 0.00001 2.10178 A14 2.08822 0.00001 0.00004 -0.00001 0.00003 2.08825 A15 2.09319 0.00000 -0.00000 -0.00003 -0.00003 2.09315 A16 2.08547 -0.00000 0.00001 -0.00002 -0.00001 2.08546 A17 2.09451 -0.00000 -0.00001 -0.00003 -0.00004 2.09447 A18 2.10320 0.00001 0.00000 0.00005 0.00005 2.10325 A19 2.09419 0.00000 0.00001 -0.00001 -0.00000 2.09419 A20 2.09802 0.00000 -0.00001 0.00005 0.00004 2.09806 A21 2.09097 -0.00001 0.00000 -0.00004 -0.00004 2.09093 A22 2.11947 -0.00000 -0.00001 0.00002 0.00000 2.11947 A23 2.07557 0.00001 -0.00002 0.00006 0.00004 2.07561 A24 2.08813 -0.00001 0.00003 -0.00008 -0.00005 2.08809 A25 2.16300 0.00003 -0.00002 0.00006 0.00003 2.16304 A26 2.02147 0.00002 0.00002 -0.00004 -0.00003 2.02145 A27 2.09816 0.00002 0.00001 -0.00001 -0.00000 2.09816 D1 -1.07166 -0.00001 -0.00065 -0.00000 -0.00065 -1.07232 D2 2.07429 0.00001 -0.00065 -0.00001 -0.00067 2.07362 D3 1.01492 -0.00001 -0.00063 -0.00004 -0.00067 1.01425 D4 -2.12232 0.00001 -0.00064 -0.00005 -0.00068 -2.12300 D5 3.11651 -0.00001 -0.00061 -0.00003 -0.00064 3.11587 D6 -0.02073 0.00001 -0.00061 -0.00004 -0.00065 -0.02138 D7 -3.12255 -0.00028 -0.00005 -0.00002 -0.00007 -3.12262 D8 -0.01645 0.00039 -0.00002 0.00006 0.00004 -0.01641 D9 0.01481 -0.00030 -0.00005 -0.00001 -0.00006 0.01475 D10 3.12091 0.00037 -0.00002 0.00007 0.00005 3.12096 D11 3.12560 0.00009 0.00001 0.00002 0.00003 3.12563 D12 -0.00897 0.00005 0.00006 -0.00001 0.00005 -0.00892 D13 -0.01176 0.00012 0.00000 0.00001 0.00001 -0.01175 D14 3.13685 0.00008 0.00006 -0.00002 0.00004 3.13689 D15 -0.00745 0.00031 0.00008 -0.00001 0.00007 -0.00738 D16 3.13155 0.00027 -0.00002 0.00007 0.00005 3.13160 D17 -3.11434 -0.00035 0.00005 -0.00009 -0.00004 -3.11438 D18 0.02466 -0.00039 -0.00005 -0.00001 -0.00006 0.02460 D19 -1.43131 0.00184 -0.00003 -0.00008 -0.00011 -1.43142 D20 1.74606 -0.00034 -0.00028 -0.00002 -0.00030 1.74576 D21 1.67552 0.00250 0.00000 0.00000 -0.00000 1.67552 D22 -1.43030 0.00032 -0.00025 0.00006 -0.00019 -1.43049 D23 -0.00342 -0.00012 -0.00005 0.00003 -0.00003 -0.00345 D24 3.13645 -0.00008 0.00003 -0.00006 -0.00003 3.13642 D25 3.14077 -0.00008 0.00005 -0.00006 -0.00001 3.14076 D26 -0.00254 -0.00004 0.00013 -0.00014 -0.00001 -0.00255 D27 0.00653 -0.00006 0.00001 -0.00003 -0.00002 0.00651 D28 -3.13782 0.00002 0.00001 -0.00000 0.00000 -3.13781 D29 -3.13333 -0.00010 -0.00008 0.00006 -0.00002 -3.13335 D30 0.00551 -0.00002 -0.00008 0.00008 0.00000 0.00551 D31 0.00121 0.00006 0.00002 0.00001 0.00002 0.00123 D32 3.13573 0.00011 -0.00004 0.00004 -0.00000 3.13573 D33 -3.13764 -0.00002 0.00002 -0.00002 0.00000 -3.13764 D34 -0.00311 0.00002 -0.00004 0.00001 -0.00003 -0.00314 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-4.250413D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3992 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3984 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5051 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.394 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3958 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.212 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7521 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2802 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9931 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9996 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5339 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0632 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9039 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0324 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.626 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.8114 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5322 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4227 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6465 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9307 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4889 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0066 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5045 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9881 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2077 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.804 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4365 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9213 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6411 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.9309 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.8219 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2155 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -61.4018 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.8478 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.1504 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.6 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 178.5628 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.1875 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9088 -DE/DX = -0.0003 ! ! D8 D(1,2,3,12) -0.9424 -DE/DX = 0.0004 ! ! D9 D(7,2,3,4) 0.8486 -DE/DX = -0.0003 ! ! D10 D(7,2,3,12) 178.8149 -DE/DX = 0.0004 ! ! D11 D(1,2,7,6) 179.0839 -DE/DX = 0.0001 ! ! D12 D(1,2,7,8) -0.514 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -0.6739 -DE/DX = 0.0001 ! ! D14 D(3,2,7,8) 179.7282 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.4267 -DE/DX = 0.0003 ! ! D16 D(2,3,4,11) 179.4247 -DE/DX = 0.0003 ! ! D17 D(12,3,4,5) -178.4386 -DE/DX = -0.0003 ! ! D18 D(12,3,4,11) 1.4128 -DE/DX = -0.0004 ! ! D19 D(2,3,12,13) -82.008 -DE/DX = 0.0018 ! ! D20 D(2,3,12,14) 100.0418 -DE/DX = -0.0003 ! ! D21 D(4,3,12,13) 96.0001 -DE/DX = 0.0025 ! ! D22 D(4,3,12,14) -81.9501 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -0.196 -DE/DX = -0.0001 ! ! D24 D(3,4,5,10) 179.7054 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.953 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.1456 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.3742 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.7837 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.5266 -DE/DX = -0.0001 ! ! D30 D(10,5,6,9) 0.3155 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0693 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) 179.6644 -DE/DX = 0.0001 ! ! D33 D(9,6,7,2) -179.7735 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.1784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01093626 RMS(Int)= 0.00772532 Iteration 2 RMS(Cart)= 0.00021995 RMS(Int)= 0.00772148 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00772148 Iteration 1 RMS(Cart)= 0.00465972 RMS(Int)= 0.00327501 Iteration 2 RMS(Cart)= 0.00198070 RMS(Int)= 0.00365312 Iteration 3 RMS(Cart)= 0.00084097 RMS(Int)= 0.00400490 Iteration 4 RMS(Cart)= 0.00035692 RMS(Int)= 0.00417935 Iteration 5 RMS(Cart)= 0.00015145 RMS(Int)= 0.00425723 Iteration 6 RMS(Cart)= 0.00006426 RMS(Int)= 0.00429092 Iteration 7 RMS(Cart)= 0.00002727 RMS(Int)= 0.00430533 Iteration 8 RMS(Cart)= 0.00001157 RMS(Int)= 0.00431147 Iteration 9 RMS(Cart)= 0.00000491 RMS(Int)= 0.00431407 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00431518 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00431565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040904 -0.135316 0.018062 2 6 0 -0.007937 -0.044170 1.526877 3 6 0 1.173216 0.050652 2.287776 4 6 0 1.118330 0.125844 3.682992 5 6 0 -0.110296 0.101188 4.343813 6 6 0 -1.286907 0.011258 3.601647 7 6 0 -1.229703 -0.058027 2.208656 8 1 0 -2.151137 -0.129391 1.635409 9 1 0 -2.250364 -0.004429 4.104022 10 1 0 -0.144901 0.151892 5.428465 11 1 0 2.040563 0.199812 4.254536 12 6 0 2.521756 0.064062 1.619478 13 8 0 3.071935 -0.925576 1.186446 14 1 0 2.987558 1.067463 1.487032 15 1 0 0.504288 0.754267 -0.428472 16 1 0 0.627803 -1.000701 -0.309289 17 1 0 -0.964980 -0.228828 -0.401669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512354 0.000000 3 C 2.543289 1.408219 0.000000 4 C 3.828938 2.438487 1.398319 0.000000 5 C 4.334849 2.822540 2.424303 1.395282 0.000000 6 C 3.824480 2.437931 2.789267 2.409338 1.394027 7 C 2.533598 1.399188 2.406676 2.778620 2.416053 8 H 2.724131 2.147637 3.392539 3.866155 3.399066 9 H 4.686374 3.416392 3.875910 3.397401 2.156049 10 H 5.421206 3.908912 3.407581 2.154787 1.086388 11 H 4.696665 3.419943 2.154689 1.087496 2.154969 12 C 2.959546 2.533700 1.505112 2.496300 3.788281 13 O 3.343170 3.221550 2.402308 3.339880 4.598891 14 H 3.505327 3.195357 2.228662 3.033629 4.323376 15 H 1.097941 2.173307 2.884536 4.204296 4.855814 16 H 1.095674 2.165784 2.854393 4.177083 4.838419 17 H 1.093947 2.160860 3.447188 4.598960 4.833114 6 7 8 9 10 6 C 0.000000 7 C 1.395885 0.000000 8 H 2.152387 1.087542 0.000000 9 H 1.086681 2.153377 2.473764 0.000000 10 H 2.158986 3.404120 4.300160 2.492301 0.000000 11 H 3.396156 3.866102 4.953640 4.298421 2.481261 12 C 4.293913 3.799405 4.676922 5.380592 4.650500 13 O 5.070538 4.505735 5.302449 6.139025 5.431731 14 H 4.884487 4.424111 5.278320 5.952598 5.117174 15 H 4.472393 3.258986 3.477317 5.357912 5.923514 16 H 4.470525 3.267875 3.501933 5.362249 5.903165 17 H 4.023409 2.629268 2.359352 4.690822 5.899826 11 12 13 14 15 11 H 0.000000 12 C 2.682071 0.000000 13 O 3.426865 1.212269 0.000000 14 H 3.051016 1.114149 2.017344 0.000000 15 H 4.959651 2.956461 3.467369 3.151806 0.000000 16 H 4.926015 2.905325 2.866470 3.615593 1.763341 17 H 5.558531 4.040810 4.393661 4.568383 1.768033 16 17 16 H 0.000000 17 H 1.772366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7598760 1.4666251 1.0005526 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.7749125537 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.020506 0.010558 -0.004203 Rot= 0.999997 -0.001371 -0.002039 -0.000078 Ang= -0.28 deg. 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) = -384.875715773 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134527 -0.000266690 -0.000221940 2 6 0.000283773 -0.001096237 -0.000628795 3 6 0.001759670 -0.000547122 0.002112872 4 6 -0.000775493 0.001540871 -0.000018890 5 6 0.000051661 -0.000129722 0.000243880 6 6 0.000067813 0.000111488 0.000024759 7 6 0.000132165 0.000077329 0.000098967 8 1 0.000041684 0.000038697 -0.000017203 9 1 -0.000000633 -0.000026316 0.000001367 10 1 -0.000057707 -0.000015332 0.000016813 11 1 0.000006620 0.000005103 0.000044029 12 6 -0.003457116 0.000404416 -0.005876066 13 8 0.000522551 0.000076401 0.000615825 14 1 0.001635524 -0.000357207 0.003412097 15 1 -0.000001071 -0.000070829 0.000022281 16 1 -0.000012418 0.000196499 0.000086307 17 1 -0.000062496 0.000058650 0.000083696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876066 RMS 0.001209477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003697997 RMS 0.000621527 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00079 0.00905 0.01794 0.02018 0.02096 Eigenvalues --- 0.02153 0.02180 0.02279 0.02386 0.02788 Eigenvalues --- 0.04135 0.07001 0.07067 0.13854 0.14418 Eigenvalues --- 0.14996 0.15526 0.15866 0.16025 0.16155 Eigenvalues --- 0.16349 0.16566 0.21326 0.22197 0.22229 Eigenvalues --- 0.24826 0.25434 0.31206 0.32512 0.33076 Eigenvalues --- 0.34016 0.34193 0.34401 0.35168 0.35210 Eigenvalues --- 0.35270 0.35515 0.40396 0.41986 0.44034 Eigenvalues --- 0.46888 0.48122 0.49815 0.903681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.49504661D-04 EMin= 7.93054215D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03496611 RMS(Int)= 0.00207405 Iteration 2 RMS(Cart)= 0.00191674 RMS(Int)= 0.00038857 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00038857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038857 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85794 0.00003 0.00000 0.00021 0.00021 2.85815 R2 2.07481 -0.00007 0.00000 -0.00038 -0.00038 2.07443 R3 2.07052 -0.00019 0.00000 -0.00062 -0.00062 2.06990 R4 2.06726 0.00002 0.00000 -0.00024 -0.00024 2.06702 R5 2.66115 0.00023 0.00000 0.00073 0.00078 2.66193 R6 2.64408 0.00001 0.00000 -0.00047 -0.00047 2.64361 R7 2.64244 0.00036 0.00000 0.00014 0.00019 2.64263 R8 2.84425 -0.00034 0.00000 -0.00129 -0.00129 2.84296 R9 2.63670 -0.00004 0.00000 0.00014 0.00015 2.63685 R10 2.05507 0.00003 0.00000 0.00040 0.00040 2.05547 R11 2.63433 -0.00014 0.00000 -0.00051 -0.00056 2.63377 R12 2.05298 0.00002 0.00000 -0.00008 -0.00008 2.05290 R13 2.63784 0.00006 0.00000 0.00057 0.00051 2.63835 R14 2.05353 0.00000 0.00000 -0.00006 -0.00006 2.05347 R15 2.05516 -0.00003 0.00000 -0.00001 -0.00001 2.05514 R16 2.29086 -0.00004 0.00000 -0.00016 -0.00016 2.29070 R17 2.10544 -0.00004 0.00000 -0.00023 -0.00023 2.10521 A1 1.95040 0.00002 0.00000 -0.00033 -0.00033 1.95007 A2 1.94225 -0.00002 0.00000 -0.00141 -0.00141 1.94084 A3 1.93718 -0.00013 0.00000 -0.00122 -0.00122 1.93596 A4 1.86748 -0.00003 0.00000 0.00005 0.00005 1.86753 A5 1.87684 0.00004 0.00000 0.00108 0.00108 1.87792 A6 1.88639 0.00012 0.00000 0.00203 0.00203 1.88842 A7 2.11301 0.00048 0.00000 0.00200 0.00196 2.11497 A8 2.11032 -0.00024 0.00000 -0.00131 -0.00136 2.10896 A9 2.05984 -0.00024 0.00000 -0.00067 -0.00059 2.05925 A10 2.10578 -0.00012 0.00000 -0.00048 -0.00084 2.10494 A11 2.10853 -0.00083 0.00000 0.00733 0.00673 2.11525 A12 2.06886 0.00096 0.00000 -0.00722 -0.00779 2.06107 A13 2.10154 0.00024 0.00000 0.00118 0.00128 2.10282 A14 2.08836 -0.00008 0.00000 0.00003 -0.00003 2.08833 A15 2.09328 -0.00015 0.00000 -0.00119 -0.00125 2.09203 A16 2.08543 -0.00019 0.00000 -0.00093 -0.00094 2.08450 A17 2.09448 0.00015 0.00000 -0.00008 -0.00008 2.09440 A18 2.10327 0.00004 0.00000 0.00102 0.00102 2.10429 A19 2.09428 0.00006 0.00000 0.00011 0.00004 2.09432 A20 2.09802 -0.00003 0.00000 0.00061 0.00064 2.09866 A21 2.09089 -0.00003 0.00000 -0.00072 -0.00069 2.09020 A22 2.11946 0.00026 0.00000 0.00077 0.00074 2.12021 A23 2.07560 -0.00017 0.00000 0.00061 0.00062 2.07622 A24 2.08811 -0.00009 0.00000 -0.00140 -0.00140 2.08671 A25 2.16273 0.00050 0.00000 0.00025 -0.00164 2.16109 A26 2.02127 -0.00019 0.00000 0.00258 0.00070 2.02197 A27 2.09786 -0.00011 0.00000 0.00264 0.00075 2.09861 D1 -1.07282 0.00000 0.00000 -0.00174 -0.00176 -1.07457 D2 2.07412 0.00000 0.00000 -0.00669 -0.00668 2.06744 D3 1.01375 -0.00003 0.00000 -0.00286 -0.00288 1.01087 D4 -2.12250 -0.00004 0.00000 -0.00781 -0.00780 -2.13030 D5 3.11537 0.00002 0.00000 -0.00206 -0.00208 3.11330 D6 -0.02088 0.00002 0.00000 -0.00701 -0.00700 -0.02787 D7 -3.13438 -0.00003 0.00000 0.02131 0.02135 -3.11303 D8 0.00001 0.00017 0.00000 -0.03918 -0.03938 -0.03937 D9 0.00202 -0.00003 0.00000 0.02612 0.02613 0.02815 D10 3.13641 0.00017 0.00000 -0.03438 -0.03460 3.10182 D11 3.12961 -0.00002 0.00000 -0.01134 -0.01143 3.11819 D12 -0.00670 -0.00002 0.00000 -0.00624 -0.00628 -0.01297 D13 -0.00679 -0.00003 0.00000 -0.01615 -0.01620 -0.02300 D14 3.14008 -0.00002 0.00000 -0.01105 -0.01105 3.12903 D15 0.00566 0.00009 0.00000 -0.02031 -0.02029 -0.01463 D16 -3.14034 0.00006 0.00000 -0.01587 -0.01580 3.12704 D17 -3.12889 -0.00009 0.00000 0.03878 0.03854 -3.09036 D18 0.00829 -0.00013 0.00000 0.04322 0.04302 0.05131 D19 -1.35431 -0.00082 0.00000 0.05921 0.05923 -1.29508 D20 1.73196 0.00351 0.00000 0.17367 0.17362 1.90558 D21 1.78023 -0.00063 0.00000 0.00000 0.00001 1.78024 D22 -1.41668 0.00370 0.00000 0.11446 0.11440 -1.30228 D23 -0.00862 -0.00010 0.00000 0.00371 0.00367 -0.00496 D24 3.13295 -0.00005 0.00000 0.00222 0.00222 3.13517 D25 3.13739 -0.00007 0.00000 -0.00074 -0.00083 3.13656 D26 -0.00422 -0.00001 0.00000 -0.00223 -0.00228 -0.00650 D27 0.00390 0.00005 0.00000 0.00633 0.00635 0.01026 D28 -3.13691 0.00003 0.00000 0.00223 0.00225 -3.13465 D29 -3.13767 -0.00001 0.00000 0.00782 0.00781 -3.12986 D30 0.00470 -0.00002 0.00000 0.00372 0.00370 0.00841 D31 0.00390 0.00002 0.00000 0.00011 0.00013 0.00403 D32 3.14017 0.00001 0.00000 -0.00502 -0.00504 3.13513 D33 -3.13847 0.00003 0.00000 0.00419 0.00421 -3.13426 D34 -0.00220 0.00002 0.00000 -0.00094 -0.00096 -0.00316 Item Value Threshold Converged? Maximum Force 0.003782 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.208348 0.001800 NO RMS Displacement 0.035053 0.001200 NO Predicted change in Energy=-5.014227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027463 -0.138155 0.010431 2 6 0 -0.013650 -0.035392 1.518842 3 6 0 1.169247 0.085630 2.274061 4 6 0 1.119484 0.145563 3.670310 5 6 0 -0.105386 0.103883 4.337385 6 6 0 -1.284027 0.007719 3.599792 7 6 0 -1.231871 -0.058417 2.206179 8 1 0 -2.155610 -0.139427 1.637957 9 1 0 -2.245486 -0.019199 4.105443 10 1 0 -0.134572 0.144964 5.422562 11 1 0 2.043382 0.225312 4.238784 12 6 0 2.520794 0.066868 1.613549 13 8 0 3.042093 -0.934431 1.171910 14 1 0 3.067008 1.037664 1.597285 15 1 0 0.471399 0.756107 -0.445915 16 1 0 0.629333 -0.994637 -0.312016 17 1 0 -0.979472 -0.254052 -0.400776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512466 0.000000 3 C 2.545146 1.408633 0.000000 4 C 3.829846 2.438351 1.398420 0.000000 5 C 4.335754 2.823473 2.425351 1.395362 0.000000 6 C 3.824239 2.438457 2.789657 2.408493 1.393730 7 C 2.532506 1.398936 2.406392 2.777437 2.416061 8 H 2.722986 2.147790 3.392632 3.864961 3.398460 9 H 4.685037 3.416410 3.876255 3.396986 2.156148 10 H 5.421954 3.909755 3.408303 2.154773 1.086347 11 H 4.698405 3.420152 2.154939 1.087709 2.154454 12 C 2.971316 2.538274 1.504429 2.490006 3.783844 13 O 3.327324 3.204091 2.400586 3.332389 4.583116 14 H 3.624843 3.263137 2.228428 2.980961 4.294669 15 H 1.097741 2.173019 2.887005 4.211423 4.861896 16 H 1.095345 2.164629 2.854169 4.171238 4.833579 17 H 1.093820 2.159990 3.447772 4.597722 4.831388 6 7 8 9 10 6 C 0.000000 7 C 1.396157 0.000000 8 H 2.151769 1.087535 0.000000 9 H 1.086651 2.153174 2.472048 0.000000 10 H 2.159299 3.404490 4.299850 2.493534 0.000000 11 H 3.395189 3.865135 4.952663 4.297901 2.480176 12 C 4.292473 3.801236 4.681016 5.379068 4.643884 13 O 5.049512 4.483735 5.278764 6.115698 5.415196 14 H 4.899217 4.478002 5.353778 5.969122 5.067522 15 H 4.473181 3.255484 3.470688 5.356998 5.931250 16 H 4.468546 3.268316 3.505665 5.360038 5.896408 17 H 4.020675 2.626441 2.356453 4.686572 5.897825 11 12 13 14 15 11 H 0.000000 12 C 2.672992 0.000000 13 O 3.427556 1.212187 0.000000 14 H 2.947074 1.114028 2.017603 0.000000 15 H 4.969837 2.986044 3.476168 3.315287 0.000000 16 H 4.919105 2.900383 2.833209 3.703774 1.762945 17 H 5.558143 4.051217 4.371412 4.694122 1.768470 16 17 16 H 0.000000 17 H 1.773301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7497024 1.4731536 1.0038158 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9103366379 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.019629 0.002162 -0.008897 Rot= 0.999999 0.000675 -0.001318 0.000186 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.876217405 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087021 0.000001586 0.000095905 2 6 0.000003196 -0.000157207 -0.000183164 3 6 -0.000404949 -0.004135203 -0.001587084 4 6 -0.000163330 0.003459514 0.000077611 5 6 0.000239996 -0.000091071 0.000015308 6 6 -0.000032739 0.000036183 -0.000194651 7 6 -0.000157026 -0.000084132 0.000168709 8 1 0.000055165 -0.000007789 -0.000065803 9 1 0.000002121 -0.000000283 0.000065456 10 1 -0.000061209 0.000023112 0.000010357 11 1 0.000027155 0.000018298 -0.000040476 12 6 0.002022342 0.000360111 0.005392892 13 8 -0.001510798 0.000541423 -0.003857449 14 1 0.000024815 -0.000049681 0.000140395 15 1 -0.000026662 0.000013578 -0.000039068 16 1 -0.000052896 0.000053711 0.000059044 17 1 -0.000052201 0.000017850 -0.000057983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005392892 RMS 0.001274511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004527235 RMS 0.000680487 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-04 DEPred=-5.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.1654D+00 7.0787D-01 Trust test= 1.00D+00 RLast= 2.36D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00902 0.01798 0.02026 0.02096 Eigenvalues --- 0.02154 0.02180 0.02280 0.02391 0.02788 Eigenvalues --- 0.04148 0.07010 0.07078 0.13851 0.14428 Eigenvalues --- 0.14969 0.15504 0.15865 0.16024 0.16154 Eigenvalues --- 0.16337 0.16562 0.21302 0.22196 0.22227 Eigenvalues --- 0.24799 0.25435 0.31200 0.32512 0.33076 Eigenvalues --- 0.34015 0.34193 0.34400 0.35168 0.35210 Eigenvalues --- 0.35270 0.35515 0.40394 0.41981 0.44024 Eigenvalues --- 0.46879 0.48119 0.49823 0.903831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.46847375D-06 EMin= 7.93372744D-04 Quartic linear search produced a step of 0.06127. Iteration 1 RMS(Cart)= 0.00389211 RMS(Int)= 0.00002892 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85815 -0.00007 0.00001 -0.00018 -0.00016 2.85798 R2 2.07443 0.00002 -0.00002 -0.00002 -0.00004 2.07439 R3 2.06990 -0.00009 -0.00004 -0.00022 -0.00026 2.06964 R4 2.06702 0.00007 -0.00001 0.00021 0.00019 2.06721 R5 2.66193 0.00011 0.00005 0.00020 0.00025 2.66218 R6 2.64361 0.00007 -0.00003 0.00023 0.00020 2.64380 R7 2.64263 0.00011 0.00001 0.00045 0.00046 2.64309 R8 2.84296 -0.00026 -0.00008 -0.00104 -0.00112 2.84184 R9 2.63685 -0.00011 0.00001 -0.00037 -0.00036 2.63650 R10 2.05547 0.00000 0.00002 0.00002 0.00005 2.05552 R11 2.63377 0.00013 -0.00003 0.00029 0.00025 2.63402 R12 2.05290 0.00001 -0.00000 0.00004 0.00003 2.05293 R13 2.63835 -0.00003 0.00003 -0.00019 -0.00016 2.63819 R14 2.05347 0.00003 -0.00000 0.00009 0.00008 2.05356 R15 2.05514 -0.00001 -0.00000 -0.00004 -0.00004 2.05510 R16 2.29070 0.00031 -0.00001 0.00044 0.00043 2.29113 R17 2.10521 -0.00003 -0.00001 -0.00002 -0.00003 2.10517 A1 1.95007 0.00005 -0.00002 0.00038 0.00036 1.95042 A2 1.94084 -0.00006 -0.00009 -0.00047 -0.00056 1.94028 A3 1.93596 0.00004 -0.00007 0.00026 0.00018 1.93615 A4 1.86753 0.00002 0.00000 0.00018 0.00019 1.86772 A5 1.87792 -0.00005 0.00007 -0.00027 -0.00020 1.87772 A6 1.88842 0.00000 0.00012 -0.00009 0.00004 1.88846 A7 2.11497 0.00007 0.00012 0.00021 0.00033 2.11529 A8 2.10896 -0.00001 -0.00008 -0.00016 -0.00025 2.10872 A9 2.05925 -0.00006 -0.00004 -0.00005 -0.00008 2.05918 A10 2.10494 0.00007 -0.00005 -0.00003 -0.00011 2.10483 A11 2.11525 0.00003 0.00041 0.00036 0.00072 2.11597 A12 2.06107 -0.00003 -0.00048 -0.00067 -0.00119 2.05987 A13 2.10282 -0.00004 0.00008 0.00001 0.00009 2.10292 A14 2.08833 -0.00003 -0.00000 -0.00048 -0.00049 2.08785 A15 2.09203 0.00007 -0.00008 0.00047 0.00039 2.09242 A16 2.08450 0.00000 -0.00006 -0.00003 -0.00009 2.08441 A17 2.09440 0.00006 -0.00001 0.00042 0.00042 2.09482 A18 2.10429 -0.00006 0.00006 -0.00040 -0.00033 2.10395 A19 2.09432 0.00006 0.00000 0.00017 0.00017 2.09449 A20 2.09866 -0.00009 0.00004 -0.00052 -0.00048 2.09819 A21 2.09020 0.00003 -0.00004 0.00034 0.00030 2.09050 A22 2.12021 -0.00002 0.00005 -0.00007 -0.00002 2.12018 A23 2.07622 -0.00008 0.00004 -0.00056 -0.00052 2.07570 A24 2.08671 0.00010 -0.00009 0.00063 0.00054 2.08726 A25 2.16109 0.00037 -0.00010 0.00095 0.00073 2.16182 A26 2.02197 -0.00012 0.00004 -0.00012 -0.00019 2.02178 A27 2.09861 -0.00006 0.00005 -0.00077 -0.00085 2.09777 D1 -1.07457 -0.00003 -0.00011 0.00364 0.00353 -1.07105 D2 2.06744 0.00002 -0.00041 0.00351 0.00310 2.07054 D3 1.01087 -0.00001 -0.00018 0.00380 0.00362 1.01449 D4 -2.13030 0.00003 -0.00048 0.00367 0.00319 -2.12711 D5 3.11330 -0.00002 -0.00013 0.00354 0.00341 3.11671 D6 -0.02787 0.00002 -0.00043 0.00341 0.00298 -0.02489 D7 -3.11303 -0.00053 0.00131 -0.00022 0.00109 -3.11194 D8 -0.03937 0.00063 -0.00241 -0.00615 -0.00858 -0.04795 D9 0.02815 -0.00057 0.00160 -0.00010 0.00151 0.02965 D10 3.10182 0.00058 -0.00212 -0.00603 -0.00817 3.09365 D11 3.11819 0.00019 -0.00070 0.00054 -0.00017 3.11802 D12 -0.01297 0.00010 -0.00038 0.00014 -0.00025 -0.01322 D13 -0.02300 0.00023 -0.00099 0.00042 -0.00058 -0.02358 D14 3.12903 0.00015 -0.00068 0.00002 -0.00066 3.12836 D15 -0.01463 0.00058 -0.00124 -0.00027 -0.00151 -0.01614 D16 3.12704 0.00048 -0.00097 -0.00021 -0.00118 3.12587 D17 -3.09036 -0.00054 0.00236 0.00544 0.00778 -3.08258 D18 0.05131 -0.00064 0.00264 0.00550 0.00812 0.05943 D19 -1.29508 0.00340 0.00363 0.00576 0.00939 -1.28569 D20 1.90558 -0.00043 0.01064 0.00468 0.01531 1.92089 D21 1.78024 0.00453 0.00000 0.00000 -0.00000 1.78024 D22 -1.30228 0.00070 0.00701 -0.00109 0.00592 -1.29636 D23 -0.00496 -0.00023 0.00022 0.00033 0.00055 -0.00441 D24 3.13517 -0.00014 0.00014 0.00069 0.00083 3.13600 D25 3.13656 -0.00014 -0.00005 0.00027 0.00021 3.13676 D26 -0.00650 -0.00005 -0.00014 0.00063 0.00049 -0.00601 D27 0.01026 -0.00010 0.00039 -0.00001 0.00038 0.01064 D28 -3.13465 0.00004 0.00014 -0.00016 -0.00002 -3.13467 D29 -3.12986 -0.00019 0.00048 -0.00038 0.00010 -3.12977 D30 0.00841 -0.00005 0.00023 -0.00053 -0.00030 0.00811 D31 0.00403 0.00010 0.00001 -0.00037 -0.00036 0.00367 D32 3.13513 0.00019 -0.00031 0.00003 -0.00028 3.13485 D33 -3.13426 -0.00004 0.00026 -0.00022 0.00004 -3.13421 D34 -0.00316 0.00005 -0.00006 0.00018 0.00012 -0.00304 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014574 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-3.855328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026346 -0.136785 0.009732 2 6 0 -0.013984 -0.033931 1.518071 3 6 0 1.168947 0.090899 2.272867 4 6 0 1.119501 0.149551 3.669426 5 6 0 -0.104828 0.104623 4.336890 6 6 0 -1.283574 0.005815 3.599567 7 6 0 -1.231917 -0.060153 2.206014 8 1 0 -2.155389 -0.143496 1.637738 9 1 0 -2.244601 -0.023642 4.105992 10 1 0 -0.134148 0.145478 5.422090 11 1 0 2.043687 0.231172 4.237216 12 6 0 2.520632 0.065434 1.614206 13 8 0 3.037727 -0.937945 1.171727 14 1 0 3.074547 1.031929 1.604997 15 1 0 0.470366 0.757094 -0.447225 16 1 0 0.627662 -0.993623 -0.312335 17 1 0 -0.980845 -0.252419 -0.401191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512380 0.000000 3 C 2.545418 1.408767 0.000000 4 C 3.830188 2.438602 1.398665 0.000000 5 C 4.335871 2.823683 2.425466 1.395174 0.000000 6 C 3.824021 2.438455 2.789666 2.408384 1.393862 7 C 2.532341 1.399040 2.406540 2.777538 2.416218 8 H 2.722208 2.147543 3.392572 3.865041 3.398792 9 H 4.685013 3.416591 3.876310 3.396729 2.156013 10 H 5.422089 3.909986 3.408613 2.154875 1.086365 11 H 4.698582 3.420239 2.154882 1.087735 2.154546 12 C 2.972657 2.538383 1.503839 2.488809 3.782537 13 O 3.325733 3.201583 2.400701 3.331777 4.580487 14 H 3.633495 3.268429 2.227756 2.977022 4.293199 15 H 1.097717 2.173179 2.886300 4.211567 4.862543 16 H 1.095207 2.164049 2.855249 4.171712 4.833010 17 H 1.093921 2.160122 3.448197 4.598148 4.831594 6 7 8 9 10 6 C 0.000000 7 C 1.396070 0.000000 8 H 2.152006 1.087514 0.000000 9 H 1.086695 2.153319 2.472773 0.000000 10 H 2.159231 3.404486 4.300029 2.492936 0.000000 11 H 3.395298 3.865260 4.952768 4.297856 2.480773 12 C 4.291526 3.801003 4.680745 5.378138 4.642655 13 O 5.045665 4.479969 5.274161 6.111371 5.412964 14 H 4.901473 4.483245 5.360497 5.971812 5.064752 15 H 4.474064 3.256584 3.471703 5.358394 5.931979 16 H 4.467066 3.266723 3.502981 5.358393 5.895892 17 H 4.020497 2.626314 2.355557 4.686590 5.897951 11 12 13 14 15 11 H 0.000000 12 C 2.671165 0.000000 13 O 3.428144 1.212413 0.000000 14 H 2.938104 1.114010 2.017295 0.000000 15 H 4.969499 2.988558 3.476421 3.326996 0.000000 16 H 4.919722 2.901120 2.830893 3.710292 1.762938 17 H 5.558460 4.052554 4.369547 4.703248 1.768403 16 17 16 H 0.000000 17 H 1.773295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7475341 1.4742664 1.0044664 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9314123661 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001672 -0.000110 -0.000444 Rot= 1.000000 0.000100 -0.000081 0.000134 Ang= 0.02 deg. 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) = -384.876221461 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026399 -0.000009094 0.000063553 2 6 -0.000027702 -0.000012177 -0.000020332 3 6 -0.000790387 -0.004833321 -0.001607755 4 6 -0.000018670 0.003641903 -0.000122102 5 6 0.000065480 -0.000014972 0.000000791 6 6 -0.000020394 0.000000832 -0.000064595 7 6 -0.000054933 0.000007121 0.000054362 8 1 0.000011232 -0.000004181 -0.000017064 9 1 0.000008054 -0.000005509 0.000018619 10 1 -0.000024574 0.000010187 -0.000004928 11 1 0.000001754 -0.000008143 -0.000010852 12 6 0.002749827 0.000448430 0.005661880 13 8 -0.001895933 0.000759315 -0.003941982 14 1 -0.000023824 0.000004664 0.000014789 15 1 -0.000005918 0.000012535 -0.000004543 16 1 0.000001182 -0.000005361 -0.000010589 17 1 -0.000001591 0.000007773 -0.000009252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005661880 RMS 0.001396098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004863052 RMS 0.000725862 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 18 out of 61 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 DE= -4.06D-06 DEPred=-3.86D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.1905D+00 7.9812D-02 Trust test= 1.05D+00 RLast= 2.66D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00079 0.00895 0.01799 0.02026 0.02085 Eigenvalues --- 0.02155 0.02180 0.02282 0.02390 0.02787 Eigenvalues --- 0.04122 0.07009 0.07083 0.13839 0.14402 Eigenvalues --- 0.15060 0.15415 0.15813 0.16030 0.16154 Eigenvalues --- 0.16329 0.16440 0.21070 0.22211 0.22261 Eigenvalues --- 0.24831 0.25398 0.30993 0.32507 0.33026 Eigenvalues --- 0.34010 0.34200 0.34413 0.35167 0.35210 Eigenvalues --- 0.35270 0.35516 0.40398 0.41972 0.44019 Eigenvalues --- 0.46900 0.48080 0.49716 0.904331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.57705439D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02243 -0.02243 Iteration 1 RMS(Cart)= 0.00028824 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85798 -0.00004 -0.00000 -0.00011 -0.00011 2.85787 R2 2.07439 0.00001 -0.00000 0.00003 0.00003 2.07441 R3 2.06964 0.00001 -0.00001 0.00002 0.00002 2.06966 R4 2.06721 0.00000 0.00000 0.00002 0.00002 2.06723 R5 2.66218 -0.00000 0.00001 0.00001 0.00001 2.66220 R6 2.64380 0.00003 0.00000 0.00005 0.00006 2.64386 R7 2.64309 -0.00002 0.00001 0.00005 0.00006 2.64315 R8 2.84184 -0.00003 -0.00003 -0.00010 -0.00013 2.84172 R9 2.63650 -0.00002 -0.00001 -0.00005 -0.00006 2.63644 R10 2.05552 -0.00000 0.00000 -0.00002 -0.00001 2.05551 R11 2.63402 0.00005 0.00001 0.00006 0.00006 2.63408 R12 2.05293 -0.00000 0.00000 -0.00001 -0.00001 2.05292 R13 2.63819 -0.00002 -0.00000 -0.00007 -0.00007 2.63812 R14 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R15 2.05510 -0.00000 -0.00000 -0.00000 -0.00001 2.05510 R16 2.29113 0.00000 0.00001 -0.00001 -0.00000 2.29113 R17 2.10517 -0.00001 -0.00000 -0.00000 -0.00000 2.10517 A1 1.95042 -0.00001 0.00001 -0.00010 -0.00009 1.95033 A2 1.94028 0.00002 -0.00001 0.00017 0.00016 1.94043 A3 1.93615 0.00001 0.00000 0.00005 0.00005 1.93620 A4 1.86772 0.00000 0.00000 0.00004 0.00004 1.86776 A5 1.87772 -0.00001 -0.00000 -0.00014 -0.00014 1.87758 A6 1.88846 -0.00001 0.00000 -0.00002 -0.00002 1.88844 A7 2.11529 -0.00001 0.00001 -0.00019 -0.00018 2.11511 A8 2.10872 0.00003 -0.00001 0.00010 0.00009 2.10881 A9 2.05918 -0.00002 -0.00000 0.00009 0.00009 2.05927 A10 2.10483 0.00007 -0.00000 -0.00004 -0.00004 2.10479 A11 2.11597 0.00003 0.00002 0.00025 0.00026 2.11624 A12 2.05987 -0.00002 -0.00003 -0.00021 -0.00024 2.05964 A13 2.10292 -0.00005 0.00000 -0.00004 -0.00004 2.10288 A14 2.08785 0.00001 -0.00001 -0.00006 -0.00007 2.08778 A15 2.09242 0.00004 0.00001 0.00009 0.00010 2.09253 A16 2.08441 0.00001 -0.00000 0.00005 0.00004 2.08446 A17 2.09482 0.00002 0.00001 0.00013 0.00014 2.09496 A18 2.10395 -0.00003 -0.00001 -0.00017 -0.00018 2.10377 A19 2.09449 0.00002 0.00000 0.00003 0.00004 2.09453 A20 2.09819 -0.00003 -0.00001 -0.00015 -0.00016 2.09803 A21 2.09050 0.00001 0.00001 0.00012 0.00012 2.09063 A22 2.12018 -0.00002 -0.00000 -0.00009 -0.00009 2.12009 A23 2.07570 -0.00001 -0.00001 -0.00009 -0.00010 2.07560 A24 2.08726 0.00003 0.00001 0.00018 0.00020 2.08745 A25 2.16182 0.00011 0.00002 0.00013 0.00015 2.16197 A26 2.02178 0.00003 -0.00000 -0.00024 -0.00024 2.02154 A27 2.09777 0.00009 -0.00002 0.00009 0.00007 2.09784 D1 -1.07105 -0.00003 0.00008 -0.00024 -0.00016 -1.07121 D2 2.07054 0.00001 0.00007 -0.00050 -0.00043 2.07011 D3 1.01449 -0.00002 0.00008 -0.00015 -0.00007 1.01442 D4 -2.12711 0.00002 0.00007 -0.00040 -0.00033 -2.12744 D5 3.11671 -0.00001 0.00008 -0.00003 0.00005 3.11676 D6 -0.02489 0.00003 0.00007 -0.00028 -0.00021 -0.02510 D7 -3.11194 -0.00055 0.00002 -0.00036 -0.00033 -3.11227 D8 -0.04795 0.00076 -0.00019 -0.00031 -0.00051 -0.04846 D9 0.02965 -0.00059 0.00003 -0.00011 -0.00008 0.02958 D10 3.09365 0.00072 -0.00018 -0.00007 -0.00025 3.09340 D11 3.11802 0.00019 -0.00000 0.00021 0.00021 3.11823 D12 -0.01322 0.00011 -0.00001 0.00033 0.00033 -0.01289 D13 -0.02358 0.00023 -0.00001 -0.00003 -0.00005 -0.02362 D14 3.12836 0.00015 -0.00001 0.00009 0.00007 3.12844 D15 -0.01614 0.00061 -0.00003 0.00016 0.00013 -0.01601 D16 3.12587 0.00052 -0.00003 -0.00009 -0.00012 3.12575 D17 -3.08258 -0.00066 0.00017 0.00010 0.00027 -3.08230 D18 0.05943 -0.00075 0.00018 -0.00015 0.00003 0.05946 D19 -1.28569 0.00358 0.00021 -0.00004 0.00016 -1.28553 D20 1.92089 -0.00064 0.00034 0.00010 0.00044 1.92134 D21 1.78024 0.00486 -0.00000 0.00000 -0.00000 1.78024 D22 -1.29636 0.00065 0.00013 0.00015 0.00028 -1.29608 D23 -0.00441 -0.00024 0.00001 -0.00006 -0.00005 -0.00446 D24 3.13600 -0.00016 0.00002 0.00012 0.00014 3.13614 D25 3.13676 -0.00015 0.00000 0.00019 0.00019 3.13696 D26 -0.00601 -0.00007 0.00001 0.00037 0.00039 -0.00562 D27 0.01064 -0.00012 0.00001 -0.00008 -0.00007 0.01057 D28 -3.13467 0.00004 -0.00000 -0.00011 -0.00011 -3.13478 D29 -3.12977 -0.00021 0.00000 -0.00027 -0.00026 -3.13003 D30 0.00811 -0.00004 -0.00001 -0.00029 -0.00030 0.00781 D31 0.00367 0.00013 -0.00001 0.00013 0.00012 0.00379 D32 3.13485 0.00021 -0.00001 0.00000 -0.00000 3.13484 D33 -3.13421 -0.00004 0.00000 0.00015 0.00015 -3.13406 D34 -0.00304 0.00005 0.00000 0.00003 0.00003 -0.00301 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-4.872706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5038 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2124 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.751 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1697 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.933 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0122 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5855 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.2008 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1973 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8205 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9821 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5978 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.2362 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.0221 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4883 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.6247 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.887 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4279 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0244 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5476 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0055 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2172 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.777 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4776 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9288 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.591 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.863 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.8393 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.1931 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -61.3665 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.6331 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.1261 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.8743 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 178.5743 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.426 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.3013 -DE/DX = -0.0006 ! ! D8 D(1,2,3,12) -2.7473 -DE/DX = 0.0008 ! ! D9 D(7,2,3,4) 1.6991 -DE/DX = -0.0006 ! ! D10 D(7,2,3,12) 177.2531 -DE/DX = 0.0007 ! ! D11 D(1,2,7,6) 178.6495 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -0.7575 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.3509 -DE/DX = 0.0002 ! ! D14 D(3,2,7,8) 179.2421 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.9248 -DE/DX = 0.0006 ! ! D16 D(2,3,4,11) 179.0991 -DE/DX = 0.0005 ! ! D17 D(12,3,4,5) -176.6187 -DE/DX = -0.0007 ! ! D18 D(12,3,4,11) 3.4052 -DE/DX = -0.0008 ! ! D19 D(2,3,12,13) -73.6648 -DE/DX = 0.0036 ! ! D20 D(2,3,12,14) 110.0591 -DE/DX = -0.0006 ! ! D21 D(4,3,12,13) 102.0002 -DE/DX = 0.0049 ! ! D22 D(4,3,12,14) -74.2759 -DE/DX = 0.0006 ! ! D23 D(3,4,5,6) -0.2527 -DE/DX = -0.0002 ! ! D24 D(3,4,5,10) 179.6796 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.7233 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.3443 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.6096 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.6036 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.3223 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.4644 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.2104 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) 179.6136 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.5773 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.1741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01108418 RMS(Int)= 0.00772588 Iteration 2 RMS(Cart)= 0.00022583 RMS(Int)= 0.00772185 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00772185 Iteration 1 RMS(Cart)= 0.00471903 RMS(Int)= 0.00327501 Iteration 2 RMS(Cart)= 0.00200512 RMS(Int)= 0.00365305 Iteration 3 RMS(Cart)= 0.00085101 RMS(Int)= 0.00400475 Iteration 4 RMS(Cart)= 0.00036105 RMS(Int)= 0.00417911 Iteration 5 RMS(Cart)= 0.00015316 RMS(Int)= 0.00425693 Iteration 6 RMS(Cart)= 0.00006497 RMS(Int)= 0.00429058 Iteration 7 RMS(Cart)= 0.00002756 RMS(Int)= 0.00430497 Iteration 8 RMS(Cart)= 0.00001169 RMS(Int)= 0.00431109 Iteration 9 RMS(Cart)= 0.00000496 RMS(Int)= 0.00431370 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00431480 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00431527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034078 -0.142428 0.013685 2 6 0 -0.010238 -0.041282 1.521970 3 6 0 1.170841 0.075352 2.280647 4 6 0 1.118273 0.147133 3.676346 5 6 0 -0.108016 0.107829 4.340517 6 6 0 -1.285006 0.007781 3.600160 7 6 0 -1.230077 -0.061780 2.206777 8 1 0 -2.152342 -0.141863 1.636081 9 1 0 -2.247436 -0.016587 4.104193 10 1 0 -0.140632 0.155705 5.425334 11 1 0 2.041096 0.232601 4.245772 12 6 0 2.523900 0.063016 1.624582 13 8 0 3.012220 -0.915116 1.099848 14 1 0 3.070024 1.033963 1.618890 15 1 0 0.484347 0.749658 -0.440692 16 1 0 0.631590 -1.002137 -0.307842 17 1 0 -0.972491 -0.251844 -0.400485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512322 0.000000 3 C 2.545344 1.408595 0.000000 4 C 3.830720 2.439339 1.398532 0.000000 5 C 4.336392 2.824182 2.424788 1.395153 0.000000 6 C 3.824310 2.438507 2.788703 2.408521 1.394074 7 C 2.532635 1.399066 2.405964 2.778134 2.416741 8 H 2.722610 2.147498 3.392078 3.865634 3.399351 9 H 4.685445 3.416656 3.875357 3.396742 2.156026 10 H 5.422671 3.910507 3.408149 2.154965 1.086363 11 H 4.698865 3.420830 2.154945 1.087728 2.154815 12 C 2.972610 2.538358 1.503776 2.488493 3.782234 13 O 3.262841 3.174433 2.401248 3.369533 4.613484 14 H 3.630089 3.263979 2.227948 2.971351 4.285431 15 H 1.097733 2.173072 2.886460 4.208908 4.860329 16 H 1.095217 2.164115 2.855179 4.175097 4.835937 17 H 1.093933 2.160116 3.448101 4.599025 4.832576 6 7 8 9 10 6 C 0.000000 7 C 1.396200 0.000000 8 H 2.152271 1.087511 0.000000 9 H 1.086699 2.153428 2.473118 0.000000 10 H 2.159337 3.404894 4.300461 2.492734 0.000000 11 H 3.395631 3.865841 4.953345 4.298098 2.481374 12 C 4.291121 3.800903 4.680743 5.377774 4.642633 13 O 5.056624 4.466605 5.249588 6.123514 5.458660 14 H 4.893339 4.476285 5.353127 5.962866 5.056547 15 H 4.473195 3.256803 3.472741 5.357775 5.929051 16 H 4.468305 3.267014 3.502740 5.359678 5.899681 17 H 4.021223 2.626840 2.356215 4.687532 5.899005 11 12 13 14 15 11 H 0.000000 12 C 2.670673 0.000000 13 O 3.486714 1.212660 0.000000 14 H 2.932812 1.114012 2.017834 0.000000 15 H 4.965255 2.982719 3.396304 3.317896 0.000000 16 H 4.924092 2.906828 2.767050 3.715367 1.762985 17 H 5.559145 4.052751 4.309160 4.698202 1.768333 16 17 16 H 0.000000 17 H 1.773301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7809579 1.4682138 1.0035289 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.0776605677 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.020268 0.011460 -0.004178 Rot= 0.999997 -0.001461 -0.002014 -0.000428 Ang= -0.29 deg. 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) = -384.876811491 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154089 -0.000317398 -0.000223557 2 6 0.000124894 -0.001061601 -0.000551784 3 6 0.001877626 -0.003065817 0.001045695 4 6 -0.000922632 0.003206072 0.000015555 5 6 0.000060481 -0.000096467 0.000226705 6 6 0.000119785 0.000111237 -0.000033600 7 6 0.000102698 0.000096934 0.000139624 8 1 0.000035371 0.000037100 -0.000010329 9 1 0.000003724 -0.000031131 0.000010573 10 1 -0.000085151 -0.000009805 0.000015297 11 1 0.000009903 -0.000012370 0.000002532 12 6 -0.002105932 0.001324246 -0.003089171 13 8 -0.000388276 0.000474326 -0.001116289 14 1 0.001442542 -0.000883011 0.003354454 15 1 0.000008826 -0.000078315 0.000037550 16 1 -0.000046435 0.000232230 0.000083266 17 1 -0.000083333 0.000073769 0.000093479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354454 RMS 0.001070748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970709 RMS 0.000656772 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00079 0.00891 0.01799 0.02025 0.02085 Eigenvalues --- 0.02155 0.02180 0.02281 0.02389 0.02787 Eigenvalues --- 0.04120 0.07010 0.07082 0.13847 0.14405 Eigenvalues --- 0.15066 0.15422 0.15813 0.16030 0.16155 Eigenvalues --- 0.16337 0.16442 0.21068 0.22213 0.22266 Eigenvalues --- 0.24845 0.25400 0.30993 0.32507 0.33027 Eigenvalues --- 0.34010 0.34200 0.34413 0.35167 0.35210 Eigenvalues --- 0.35270 0.35516 0.40398 0.41978 0.44023 Eigenvalues --- 0.46900 0.48081 0.49717 0.904331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.16532647D-04 EMin= 7.94489278D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03407671 RMS(Int)= 0.00199701 Iteration 2 RMS(Cart)= 0.00184350 RMS(Int)= 0.00038709 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00038708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038708 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000589 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 0.00001 0.00000 -0.00079 -0.00079 2.85708 R2 2.07441 -0.00008 0.00000 -0.00026 -0.00026 2.07416 R3 2.06966 -0.00023 0.00000 -0.00071 -0.00071 2.06895 R4 2.06723 0.00003 0.00000 0.00008 0.00008 2.06731 R5 2.66186 0.00043 0.00000 0.00129 0.00134 2.66320 R6 2.64385 0.00002 0.00000 0.00021 0.00020 2.64405 R7 2.64284 0.00045 0.00000 0.00142 0.00147 2.64432 R8 2.84173 -0.00058 0.00000 -0.00385 -0.00385 2.83788 R9 2.63646 -0.00007 0.00000 -0.00073 -0.00073 2.63573 R10 2.05551 0.00001 0.00000 0.00024 0.00024 2.05574 R11 2.63442 -0.00020 0.00000 0.00003 -0.00001 2.63441 R12 2.05293 0.00002 0.00000 -0.00010 -0.00010 2.05283 R13 2.63843 -0.00002 0.00000 -0.00038 -0.00043 2.63801 R14 2.05356 0.00000 0.00000 0.00005 0.00005 2.05361 R15 2.05510 -0.00003 0.00000 -0.00009 -0.00009 2.05501 R16 2.29160 -0.00006 0.00000 0.00014 0.00014 2.29173 R17 2.10518 -0.00008 0.00000 -0.00028 -0.00028 2.10489 A1 1.95033 0.00000 0.00000 -0.00083 -0.00083 1.94950 A2 1.94043 0.00001 0.00000 -0.00047 -0.00047 1.93997 A3 1.93620 -0.00015 0.00000 -0.00075 -0.00075 1.93544 A4 1.86776 -0.00003 0.00000 0.00025 0.00025 1.86801 A5 1.87758 0.00005 0.00000 -0.00007 -0.00007 1.87751 A6 1.88844 0.00013 0.00000 0.00199 0.00199 1.89044 A7 2.11547 0.00058 0.00000 0.00089 0.00084 2.11631 A8 2.10917 -0.00036 0.00000 -0.00105 -0.00110 2.10807 A9 2.05855 -0.00022 0.00000 0.00016 0.00024 2.05880 A10 2.10627 -0.00028 0.00000 -0.00163 -0.00193 2.10434 A11 2.11622 -0.00054 0.00000 0.00955 0.00901 2.12523 A12 2.05967 0.00085 0.00000 -0.01026 -0.01074 2.04893 A13 2.10213 0.00031 0.00000 0.00132 0.00142 2.10355 A14 2.08815 -0.00016 0.00000 -0.00145 -0.00150 2.08665 A15 2.09290 -0.00015 0.00000 0.00013 0.00008 2.09299 A16 2.08437 -0.00018 0.00000 -0.00071 -0.00071 2.08366 A17 2.09500 0.00018 0.00000 0.00145 0.00145 2.09645 A18 2.10381 0.00000 0.00000 -0.00074 -0.00074 2.10307 A19 2.09481 0.00008 0.00000 0.00055 0.00049 2.09530 A20 2.09789 -0.00005 0.00000 -0.00095 -0.00093 2.09696 A21 2.09049 -0.00003 0.00000 0.00041 0.00043 2.09092 A22 2.12006 0.00029 0.00000 0.00002 0.00000 2.12006 A23 2.07559 -0.00017 0.00000 -0.00051 -0.00051 2.07508 A24 2.08750 -0.00011 0.00000 0.00045 0.00046 2.08796 A25 2.16244 0.00042 0.00000 0.00182 -0.00007 2.16237 A26 2.02214 -0.00033 0.00000 -0.00175 -0.00364 2.01850 A27 2.09832 -0.00004 0.00000 0.00247 0.00058 2.09890 D1 -1.07170 0.00001 0.00000 0.00640 0.00638 -1.06532 D2 2.07060 0.00001 0.00000 0.00002 0.00004 2.07064 D3 1.01393 -0.00003 0.00000 0.00585 0.00583 1.01976 D4 -2.12695 -0.00003 0.00000 -0.00053 -0.00051 -2.12746 D5 3.11627 0.00004 0.00000 0.00755 0.00754 3.12380 D6 -0.02461 0.00004 0.00000 0.00118 0.00119 -0.02342 D7 -3.12405 -0.00031 0.00000 0.01681 0.01685 -3.10720 D8 -0.03195 0.00057 0.00000 -0.04005 -0.04029 -0.07224 D9 0.01685 -0.00031 0.00000 0.02300 0.02302 0.03987 D10 3.10895 0.00057 0.00000 -0.03385 -0.03412 3.07483 D11 3.12226 0.00008 0.00000 -0.00866 -0.00877 3.11350 D12 -0.01065 0.00005 0.00000 -0.00349 -0.00354 -0.01418 D13 -0.01864 0.00008 0.00000 -0.01484 -0.01491 -0.03354 D14 3.13164 0.00005 0.00000 -0.00966 -0.00968 3.12196 D15 -0.00300 0.00037 0.00000 -0.01732 -0.01729 -0.02028 D16 3.13695 0.00031 0.00000 -0.01509 -0.01500 3.12195 D17 -3.09666 -0.00045 0.00000 0.03719 0.03689 -3.05978 D18 0.04328 -0.00051 0.00000 0.03942 0.03917 0.08245 D19 -1.20843 0.00078 0.00000 0.05516 0.05519 -1.15323 D20 1.90754 0.00314 0.00000 0.16957 0.16951 2.07705 D21 1.88495 0.00161 0.00000 0.00000 0.00001 1.88496 D22 -1.28227 0.00397 0.00000 0.11441 0.11433 -1.16794 D23 -0.00961 -0.00020 0.00000 0.00271 0.00267 -0.00694 D24 3.13267 -0.00011 0.00000 0.00355 0.00356 3.13623 D25 3.13363 -0.00013 0.00000 0.00048 0.00038 3.13401 D26 -0.00727 -0.00005 0.00000 0.00132 0.00127 -0.00600 D27 0.00795 -0.00002 0.00000 0.00553 0.00556 0.01352 D28 -3.13389 0.00005 0.00000 0.00155 0.00158 -3.13231 D29 -3.13433 -0.00011 0.00000 0.00469 0.00467 -3.12966 D30 0.00702 -0.00004 0.00000 0.00070 0.00068 0.00770 D31 0.00644 0.00008 0.00000 0.00073 0.00076 0.00720 D32 3.13930 0.00011 0.00000 -0.00448 -0.00451 3.13478 D33 -3.13491 0.00001 0.00000 0.00470 0.00473 -3.13018 D34 -0.00205 0.00005 0.00000 -0.00051 -0.00054 -0.00259 Item Value Threshold Converged? Maximum Force 0.003758 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.210444 0.001800 NO RMS Displacement 0.034122 0.001200 NO Predicted change in Energy=-4.825943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020446 -0.144007 0.006096 2 6 0 -0.016261 -0.033846 1.513534 3 6 0 1.167183 0.109161 2.265295 4 6 0 1.119910 0.168641 3.662543 5 6 0 -0.101764 0.111582 4.333093 6 6 0 -1.281183 0.002768 3.597867 7 6 0 -1.232612 -0.064463 2.204359 8 1 0 -2.156429 -0.155676 1.637951 9 1 0 -2.240430 -0.033949 4.107246 10 1 0 -0.130426 0.153294 5.418224 11 1 0 2.045089 0.260708 4.227335 12 6 0 2.523018 0.067623 1.620927 13 8 0 2.989789 -0.917986 1.090436 14 1 0 3.137325 0.990316 1.730252 15 1 0 0.457629 0.750640 -0.455639 16 1 0 0.626467 -0.998182 -0.312958 17 1 0 -0.987621 -0.266624 -0.400778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511903 0.000000 3 C 2.546190 1.409304 0.000000 4 C 3.830949 2.439288 1.399311 0.000000 5 C 4.336262 2.824602 2.426112 1.394769 0.000000 6 C 3.823167 2.438404 2.789545 2.407684 1.394069 7 C 2.531569 1.399173 2.406839 2.777588 2.416882 8 H 2.720638 2.147240 3.392653 3.865042 3.399540 9 H 4.684347 3.416763 3.876222 3.395688 2.155477 10 H 5.422387 3.910840 3.409795 2.155457 1.086311 11 H 4.699131 3.420621 2.154828 1.087852 2.154623 12 C 2.985855 2.543574 1.501740 2.479337 3.774554 13 O 3.254510 3.161812 2.399420 3.360496 4.597014 14 H 3.738226 3.322797 2.223547 2.911848 4.247193 15 H 1.097597 2.172011 2.884172 4.211503 4.863463 16 H 1.094839 2.163127 2.857617 4.172478 4.831945 17 H 1.093975 2.159240 3.448528 4.598013 4.830872 6 7 8 9 10 6 C 0.000000 7 C 1.395974 0.000000 8 H 2.152309 1.087463 0.000000 9 H 1.086725 2.153511 2.473720 0.000000 10 H 2.158842 3.404579 4.300072 2.491153 0.000000 11 H 3.395121 3.865422 4.952882 4.297316 2.482463 12 C 4.287708 3.802971 4.684802 5.374248 4.633312 13 O 5.037479 4.449493 5.231104 6.102283 5.441795 14 H 4.897596 4.520362 5.417162 5.968205 4.997994 15 H 4.473667 3.255287 3.469557 5.358640 5.933372 16 H 4.464928 3.265715 3.501482 5.356030 5.894509 17 H 4.018447 2.624430 2.352624 4.684651 5.896771 11 12 13 14 15 11 H 0.000000 12 C 2.656889 0.000000 13 O 3.481654 1.212733 0.000000 14 H 2.821477 1.113861 2.018105 0.000000 15 H 4.968935 3.007403 3.403894 3.466458 0.000000 16 H 4.920524 2.910800 2.749770 3.799110 1.762737 17 H 5.558313 4.064923 4.297416 4.810027 1.768214 16 17 16 H 0.000000 17 H 1.774309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7680890 1.4754832 1.0063894 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2181572126 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.016375 0.000890 -0.008649 Rot= 0.999999 0.000797 -0.001132 -0.000464 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.877283689 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177607 0.000073586 -0.000263818 2 6 0.000043955 0.000036958 0.000032416 3 6 -0.000923510 -0.005833203 -0.001663678 4 6 -0.000131642 0.004775094 -0.000382631 5 6 -0.000170892 0.000023281 0.000068240 6 6 0.000034184 0.000042963 0.000237810 7 6 0.000302979 -0.000188309 -0.000281356 8 1 -0.000035949 0.000008472 0.000051917 9 1 -0.000032044 0.000033997 -0.000052992 10 1 0.000074155 -0.000054261 0.000023255 11 1 0.000018921 0.000090691 0.000045207 12 6 0.002960948 -0.000520720 0.007520340 13 8 -0.002096645 0.001587027 -0.005441453 14 1 0.000097643 -0.000040639 0.000013864 15 1 0.000051282 -0.000065093 -0.000009530 16 1 -0.000003410 0.000063497 0.000078378 17 1 -0.000012369 -0.000033340 0.000024032 ------------------------------------------------------------------- Cartesian Forces: Max 0.007520340 RMS 0.001788857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006582175 RMS 0.000987597 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.72D-04 DEPred=-4.83D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.1905D+00 6.8924D-01 Trust test= 9.78D-01 RLast= 2.30D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00913 0.01797 0.02033 0.02087 Eigenvalues --- 0.02156 0.02180 0.02286 0.02394 0.02787 Eigenvalues --- 0.04208 0.07024 0.07086 0.13751 0.14404 Eigenvalues --- 0.15002 0.15400 0.15812 0.16031 0.16150 Eigenvalues --- 0.16300 0.16435 0.21061 0.22186 0.22234 Eigenvalues --- 0.24809 0.25395 0.31013 0.32508 0.33028 Eigenvalues --- 0.34010 0.34197 0.34412 0.35168 0.35210 Eigenvalues --- 0.35270 0.35516 0.40390 0.41966 0.44015 Eigenvalues --- 0.46892 0.48081 0.49713 0.904521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.91584072D-06 EMin= 7.94361921D-04 Quartic linear search produced a step of 0.02591. Iteration 1 RMS(Cart)= 0.00263145 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85708 0.00016 -0.00002 0.00046 0.00044 2.85752 R2 2.07416 -0.00003 -0.00001 -0.00014 -0.00014 2.07402 R3 2.06895 -0.00007 -0.00002 -0.00017 -0.00019 2.06875 R4 2.06731 0.00001 0.00000 0.00000 0.00000 2.06732 R5 2.66320 0.00001 0.00003 0.00043 0.00047 2.66367 R6 2.64405 -0.00017 0.00001 -0.00045 -0.00044 2.64361 R7 2.64432 -0.00006 0.00004 -0.00029 -0.00025 2.64406 R8 2.83788 -0.00006 -0.00010 -0.00043 -0.00053 2.83735 R9 2.63573 0.00005 -0.00002 0.00012 0.00010 2.63584 R10 2.05574 0.00005 0.00001 0.00018 0.00019 2.05593 R11 2.63441 -0.00006 -0.00000 -0.00020 -0.00020 2.63420 R12 2.05283 0.00002 -0.00000 0.00003 0.00003 2.05286 R13 2.63801 0.00021 -0.00001 0.00041 0.00039 2.63840 R14 2.05361 0.00000 0.00000 0.00000 0.00000 2.05362 R15 2.05501 0.00000 -0.00000 0.00002 0.00002 2.05503 R16 2.29173 0.00028 0.00000 0.00034 0.00034 2.29208 R17 2.10489 0.00002 -0.00001 0.00014 0.00014 2.10503 A1 1.94950 0.00007 -0.00002 0.00074 0.00072 1.95022 A2 1.93997 -0.00011 -0.00001 -0.00115 -0.00117 1.93880 A3 1.93544 -0.00001 -0.00002 -0.00009 -0.00011 1.93533 A4 1.86801 -0.00002 0.00001 -0.00041 -0.00040 1.86761 A5 1.87751 0.00004 -0.00000 0.00077 0.00076 1.87828 A6 1.89044 0.00004 0.00005 0.00018 0.00023 1.89067 A7 2.11631 0.00026 0.00002 0.00115 0.00117 2.11748 A8 2.10807 -0.00010 -0.00003 -0.00082 -0.00085 2.10722 A9 2.05880 -0.00016 0.00001 -0.00033 -0.00032 2.05848 A10 2.10434 0.00015 -0.00005 -0.00019 -0.00025 2.10408 A11 2.12523 -0.00027 0.00023 -0.00196 -0.00174 2.12349 A12 2.04893 0.00028 -0.00028 0.00176 0.00146 2.05040 A13 2.10355 0.00002 0.00004 0.00056 0.00060 2.10414 A14 2.08665 0.00002 -0.00004 -0.00017 -0.00021 2.08644 A15 2.09299 -0.00004 0.00000 -0.00039 -0.00039 2.09259 A16 2.08366 -0.00010 -0.00002 -0.00035 -0.00037 2.08329 A17 2.09645 -0.00002 0.00004 -0.00035 -0.00032 2.09613 A18 2.10307 0.00012 -0.00002 0.00071 0.00069 2.10376 A19 2.09530 -0.00000 0.00001 -0.00018 -0.00017 2.09514 A20 2.09696 0.00006 -0.00002 0.00049 0.00047 2.09742 A21 2.09092 -0.00006 0.00001 -0.00031 -0.00030 2.09062 A22 2.12006 0.00012 0.00000 0.00052 0.00052 2.12058 A23 2.07508 0.00001 -0.00001 0.00026 0.00025 2.07534 A24 2.08796 -0.00012 0.00001 -0.00077 -0.00075 2.08720 A25 2.16237 0.00053 -0.00000 0.00162 0.00157 2.16394 A26 2.01850 0.00004 -0.00009 -0.00017 -0.00032 2.01819 A27 2.09890 -0.00013 0.00002 -0.00136 -0.00140 2.09750 D1 -1.06532 0.00000 0.00017 0.00544 0.00561 -1.05971 D2 2.07064 0.00009 0.00000 0.00706 0.00706 2.07770 D3 1.01976 -0.00005 0.00015 0.00465 0.00480 1.02456 D4 -2.12746 0.00004 -0.00001 0.00626 0.00625 -2.12121 D5 3.12380 -0.00008 0.00020 0.00404 0.00423 3.12804 D6 -0.02342 0.00001 0.00003 0.00565 0.00568 -0.01774 D7 -3.10720 -0.00074 0.00044 0.00104 0.00148 -3.10572 D8 -0.07224 0.00100 -0.00104 -0.00323 -0.00428 -0.07652 D9 0.03987 -0.00083 0.00060 -0.00053 0.00007 0.03994 D10 3.07483 0.00092 -0.00088 -0.00480 -0.00569 3.06914 D11 3.11350 0.00027 -0.00023 -0.00008 -0.00031 3.11319 D12 -0.01418 0.00012 -0.00009 -0.00169 -0.00178 -0.01597 D13 -0.03354 0.00036 -0.00039 0.00149 0.00110 -0.03244 D14 3.12196 0.00021 -0.00025 -0.00012 -0.00037 3.12158 D15 -0.02028 0.00082 -0.00045 -0.00058 -0.00103 -0.02131 D16 3.12195 0.00072 -0.00039 0.00113 0.00074 3.12269 D17 -3.05978 -0.00082 0.00096 0.00373 0.00468 -3.05510 D18 0.08245 -0.00092 0.00101 0.00544 0.00645 0.08890 D19 -1.15323 0.00490 0.00143 0.00425 0.00568 -1.14756 D20 2.07705 -0.00079 0.00439 0.00326 0.00765 2.08470 D21 1.88496 0.00658 0.00000 0.00000 -0.00000 1.88496 D22 -1.16794 0.00090 0.00296 -0.00099 0.00197 -1.16597 D23 -0.00694 -0.00031 0.00007 0.00074 0.00080 -0.00614 D24 3.13623 -0.00023 0.00009 -0.00039 -0.00030 3.13593 D25 3.13401 -0.00022 0.00001 -0.00098 -0.00097 3.13303 D26 -0.00600 -0.00013 0.00003 -0.00211 -0.00208 -0.00808 D27 0.01352 -0.00016 0.00014 0.00022 0.00036 0.01388 D28 -3.13231 0.00006 0.00004 0.00027 0.00031 -3.13200 D29 -3.12966 -0.00024 0.00012 0.00135 0.00147 -3.12819 D30 0.00770 -0.00002 0.00002 0.00140 0.00142 0.00911 D31 0.00720 0.00013 0.00002 -0.00136 -0.00134 0.00586 D32 3.13478 0.00028 -0.00012 0.00028 0.00016 3.13494 D33 -3.13018 -0.00009 0.00012 -0.00141 -0.00128 -3.13146 D34 -0.00259 0.00006 -0.00001 0.00023 0.00021 -0.00238 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.008481 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-3.228731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020071 -0.143078 0.005795 2 6 0 -0.015608 -0.032227 1.513439 3 6 0 1.167558 0.112739 2.265730 4 6 0 1.119485 0.170891 3.662872 5 6 0 -0.102125 0.111870 4.333483 6 6 0 -1.281039 0.001393 3.597901 7 6 0 -1.231632 -0.065939 2.204218 8 1 0 -2.155473 -0.158307 1.638017 9 1 0 -2.240656 -0.036634 4.106491 10 1 0 -0.130398 0.152355 5.418685 11 1 0 2.044340 0.265196 4.228019 12 6 0 2.522507 0.067062 1.620434 13 8 0 2.987008 -0.918811 1.088027 14 1 0 3.140742 0.986923 1.732170 15 1 0 0.460784 0.749145 -0.457093 16 1 0 0.623156 -0.999681 -0.311960 17 1 0 -0.988590 -0.262895 -0.400446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512134 0.000000 3 C 2.547445 1.409552 0.000000 4 C 3.831645 2.439212 1.399178 0.000000 5 C 4.336913 2.825049 2.426458 1.394824 0.000000 6 C 3.823217 2.438735 2.789750 2.407378 1.393960 7 C 2.530963 1.398938 2.406620 2.776961 2.416852 8 H 2.719811 2.147194 3.392643 3.864423 3.399232 9 H 4.683794 3.416837 3.876420 3.395646 2.155666 10 H 5.423035 3.911291 3.409895 2.155326 1.086325 11 H 4.700162 3.420642 2.154662 1.087952 2.154517 12 C 2.985532 2.542308 1.501459 2.480081 3.775094 13 O 3.252031 3.159542 2.400308 3.362279 4.597611 14 H 3.741104 3.324012 2.223138 2.911872 4.248381 15 H 1.097522 2.172668 2.884148 4.212170 4.865450 16 H 1.094737 2.162421 2.859779 4.173232 4.831327 17 H 1.093977 2.159365 3.449430 4.598120 4.830771 6 7 8 9 10 6 C 0.000000 7 C 1.396183 0.000000 8 H 2.152042 1.087474 0.000000 9 H 1.086726 2.153515 2.472938 0.000000 10 H 2.159171 3.404874 4.300105 2.492140 0.000000 11 H 3.394817 3.864894 4.952363 4.297332 2.481915 12 C 4.287383 3.801585 4.683439 5.373914 4.633777 13 O 5.036116 4.446369 5.227425 6.100642 5.442445 14 H 4.899426 4.522057 5.419439 5.970303 4.998726 15 H 4.476165 3.257485 3.472428 5.361112 5.935522 16 H 4.462636 3.262402 3.497299 5.352717 5.893668 17 H 4.017729 2.623382 2.351145 4.683090 5.896712 11 12 13 14 15 11 H 0.000000 12 C 2.658458 0.000000 13 O 3.485691 1.212915 0.000000 14 H 2.819974 1.113932 2.017518 0.000000 15 H 4.969117 3.005338 3.398718 3.468658 0.000000 16 H 4.922508 2.911978 2.748509 3.803065 1.762334 17 H 5.558797 4.064558 4.295481 4.812637 1.768649 16 17 16 H 0.000000 17 H 1.774376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7681912 1.4755907 1.0066459 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2244952780 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001391 0.000863 -0.000224 Rot= 1.000000 -0.000031 -0.000107 0.000001 Ang= -0.01 deg. 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) = -384.877286894 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032493 0.000004987 -0.000054667 2 6 -0.000034824 0.000001895 0.000052933 3 6 -0.001246329 -0.006392636 -0.002147095 4 6 0.000127987 0.004992101 -0.000263493 5 6 -0.000111488 0.000002574 0.000005571 6 6 0.000040106 -0.000018287 0.000107125 7 6 0.000051852 0.000037729 -0.000094305 8 1 -0.000015006 -0.000007590 0.000020678 9 1 -0.000012289 -0.000001087 -0.000026300 10 1 0.000030255 -0.000000262 0.000000178 11 1 -0.000010603 -0.000005716 0.000007181 12 6 0.003656710 -0.000296894 0.007729033 13 8 -0.002512705 0.001712089 -0.005352246 14 1 0.000026733 -0.000003383 -0.000009567 15 1 0.000013783 -0.000013952 0.000017411 16 1 0.000013982 -0.000007802 -0.000014819 17 1 0.000014331 -0.000003765 0.000022383 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729033 RMS 0.001895182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006735289 RMS 0.001005403 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 19 out of 61 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 DE= -3.20D-06 DEPred=-3.23D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.1905D+00 6.3163D-02 Trust test= 9.93D-01 RLast= 2.11D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00078 0.00891 0.01792 0.02038 0.02084 Eigenvalues --- 0.02167 0.02195 0.02298 0.02394 0.02790 Eigenvalues --- 0.04213 0.06990 0.07094 0.13659 0.14388 Eigenvalues --- 0.14833 0.15577 0.15849 0.16050 0.16180 Eigenvalues --- 0.16237 0.16763 0.21638 0.22089 0.22280 Eigenvalues --- 0.24873 0.25415 0.30840 0.32538 0.32955 Eigenvalues --- 0.34020 0.34183 0.34446 0.35167 0.35210 Eigenvalues --- 0.35271 0.35526 0.40298 0.41997 0.44012 Eigenvalues --- 0.46925 0.48006 0.49613 0.904221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.35823740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14668 -0.14668 Iteration 1 RMS(Cart)= 0.00070239 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85752 0.00003 0.00006 0.00004 0.00010 2.85762 R2 2.07402 -0.00001 -0.00002 -0.00004 -0.00006 2.07396 R3 2.06875 0.00002 -0.00003 0.00010 0.00007 2.06882 R4 2.06732 -0.00002 0.00000 -0.00007 -0.00007 2.06725 R5 2.66367 -0.00004 0.00007 -0.00008 -0.00001 2.66366 R6 2.64361 -0.00003 -0.00007 0.00000 -0.00006 2.64355 R7 2.64406 -0.00006 -0.00004 -0.00002 -0.00006 2.64401 R8 2.83735 -0.00000 -0.00008 0.00010 0.00003 2.83737 R9 2.63584 0.00005 0.00002 0.00009 0.00011 2.63594 R10 2.05593 -0.00001 0.00003 -0.00004 -0.00001 2.05592 R11 2.63420 -0.00001 -0.00003 -0.00006 -0.00009 2.63411 R12 2.05286 -0.00000 0.00000 -0.00001 -0.00000 2.05285 R13 2.63840 0.00010 0.00006 0.00007 0.00013 2.63853 R14 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R15 2.05503 0.00000 0.00000 0.00001 0.00001 2.05504 R16 2.29208 -0.00000 0.00005 -0.00006 -0.00001 2.29207 R17 2.10503 0.00001 0.00002 0.00000 0.00002 2.10505 A1 1.95022 -0.00002 0.00011 -0.00015 -0.00004 1.95018 A2 1.93880 0.00002 -0.00017 0.00020 0.00002 1.93882 A3 1.93533 -0.00002 -0.00002 -0.00009 -0.00011 1.93522 A4 1.86761 -0.00001 -0.00006 -0.00005 -0.00011 1.86750 A5 1.87828 0.00002 0.00011 0.00009 0.00021 1.87848 A6 1.89067 0.00000 0.00003 0.00000 0.00004 1.89071 A7 2.11748 0.00005 0.00017 -0.00012 0.00005 2.11753 A8 2.10722 0.00004 -0.00012 0.00010 -0.00002 2.10720 A9 2.05848 -0.00009 -0.00005 0.00002 -0.00003 2.05845 A10 2.10408 0.00017 -0.00004 -0.00000 -0.00004 2.10405 A11 2.12349 0.00003 -0.00026 0.00047 0.00022 2.12370 A12 2.05040 -0.00003 0.00021 -0.00041 -0.00019 2.05020 A13 2.10414 -0.00007 0.00009 -0.00000 0.00009 2.10423 A14 2.08644 0.00005 -0.00003 0.00006 0.00003 2.08648 A15 2.09259 0.00002 -0.00006 -0.00006 -0.00012 2.09248 A16 2.08329 -0.00002 -0.00005 0.00000 -0.00005 2.08324 A17 2.09613 -0.00002 -0.00005 -0.00012 -0.00017 2.09596 A18 2.10376 0.00004 0.00010 0.00012 0.00022 2.10398 A19 2.09514 0.00002 -0.00002 -0.00002 -0.00005 2.09509 A20 2.09742 0.00002 0.00007 0.00014 0.00021 2.09763 A21 2.09062 -0.00004 -0.00004 -0.00011 -0.00016 2.09046 A22 2.12058 0.00001 0.00008 -0.00000 0.00007 2.12065 A23 2.07534 0.00002 0.00004 0.00011 0.00015 2.07548 A24 2.08720 -0.00003 -0.00011 -0.00012 -0.00023 2.08698 A25 2.16394 0.00010 0.00023 -0.00041 -0.00018 2.16377 A26 2.01819 0.00021 -0.00005 0.00030 0.00025 2.01844 A27 2.09750 0.00015 -0.00020 0.00011 -0.00009 2.09741 D1 -1.05971 -0.00003 0.00082 0.00096 0.00178 -1.05793 D2 2.07770 0.00004 0.00104 0.00091 0.00195 2.07965 D3 1.02456 -0.00003 0.00070 0.00093 0.00163 1.02620 D4 -2.12121 0.00003 0.00092 0.00088 0.00180 -2.11941 D5 3.12804 -0.00003 0.00062 0.00100 0.00162 3.12966 D6 -0.01774 0.00003 0.00083 0.00096 0.00179 -0.01595 D7 -3.10572 -0.00075 0.00022 0.00010 0.00031 -3.10541 D8 -0.07652 0.00107 -0.00063 0.00075 0.00012 -0.07640 D9 0.03994 -0.00081 0.00001 0.00014 0.00015 0.04009 D10 3.06914 0.00101 -0.00083 0.00080 -0.00004 3.06910 D11 3.11319 0.00025 -0.00004 -0.00052 -0.00056 3.11263 D12 -0.01597 0.00015 -0.00026 0.00020 -0.00006 -0.01603 D13 -0.03244 0.00031 0.00016 -0.00056 -0.00040 -0.03284 D14 3.12158 0.00021 -0.00005 0.00015 0.00010 3.12168 D15 -0.02131 0.00084 -0.00015 0.00025 0.00009 -0.02122 D16 3.12269 0.00071 0.00011 -0.00021 -0.00010 3.12259 D17 -3.05510 -0.00092 0.00069 -0.00044 0.00025 -3.05485 D18 0.08890 -0.00104 0.00095 -0.00089 0.00005 0.08896 D19 -1.14756 0.00495 0.00083 -0.00065 0.00018 -1.14738 D20 2.08470 -0.00088 0.00112 -0.00075 0.00038 2.08508 D21 1.88496 0.00674 -0.00000 0.00000 0.00000 1.88496 D22 -1.16597 0.00090 0.00029 -0.00009 0.00020 -1.16577 D23 -0.00614 -0.00033 0.00012 -0.00022 -0.00010 -0.00624 D24 3.13593 -0.00023 -0.00004 -0.00021 -0.00025 3.13568 D25 3.13303 -0.00021 -0.00014 0.00024 0.00010 3.13313 D26 -0.00808 -0.00010 -0.00030 0.00025 -0.00005 -0.00813 D27 0.01388 -0.00017 0.00005 -0.00019 -0.00014 0.01374 D28 -3.13200 0.00006 0.00005 -0.00003 0.00002 -3.13198 D29 -3.12819 -0.00028 0.00022 -0.00021 0.00001 -3.12818 D30 0.00911 -0.00005 0.00021 -0.00004 0.00017 0.00928 D31 0.00586 0.00018 -0.00020 0.00059 0.00040 0.00626 D32 3.13494 0.00029 0.00002 -0.00012 -0.00010 3.13484 D33 -3.13146 -0.00005 -0.00019 0.00043 0.00024 -3.13122 D34 -0.00238 0.00006 0.00003 -0.00029 -0.00026 -0.00264 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002820 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-8.044241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019941 -0.143224 0.005684 2 6 0 -0.015653 -0.032043 1.513359 3 6 0 1.167517 0.113088 2.265605 4 6 0 1.119441 0.171155 3.662720 5 6 0 -0.102141 0.111782 4.333471 6 6 0 -1.281024 0.001157 3.597955 7 6 0 -1.231608 -0.065805 2.204188 8 1 0 -2.155554 -0.158390 1.638183 9 1 0 -2.240714 -0.037145 4.106383 10 1 0 -0.130119 0.151990 5.418689 11 1 0 2.044264 0.265492 4.227899 12 6 0 2.522606 0.067477 1.620566 13 8 0 2.987055 -0.918461 1.088244 14 1 0 3.141091 0.987160 1.732497 15 1 0 0.462266 0.748127 -0.457274 16 1 0 0.621664 -1.000888 -0.311916 17 1 0 -0.988902 -0.261473 -0.400472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512188 0.000000 3 C 2.547521 1.409548 0.000000 4 C 3.831663 2.439155 1.399147 0.000000 5 C 4.337011 2.825101 2.426541 1.394881 0.000000 6 C 3.823319 2.438813 2.789810 2.407349 1.393911 7 C 2.530966 1.398904 2.406569 2.776850 2.416832 8 H 2.719938 2.147259 3.392662 3.864317 3.399129 9 H 4.683753 3.416825 3.876476 3.395713 2.155746 10 H 5.423126 3.911339 3.409885 2.155272 1.086323 11 H 4.700216 3.420601 2.154649 1.087946 2.154490 12 C 2.985895 2.542470 1.501474 2.479922 3.775064 13 O 3.252184 3.159544 2.400207 3.362019 4.597394 14 H 3.741822 3.324429 2.223332 2.911820 4.248518 15 H 1.097492 2.172663 2.883526 4.211784 4.865668 16 H 1.094773 2.162513 2.860508 4.173631 4.831309 17 H 1.093942 2.159306 3.449406 4.598022 4.830723 6 7 8 9 10 6 C 0.000000 7 C 1.396249 0.000000 8 H 2.151968 1.087479 0.000000 9 H 1.086724 2.153476 2.472643 0.000000 10 H 2.159260 3.404956 4.300110 2.492494 0.000000 11 H 3.394738 3.864777 4.952250 4.297370 2.481695 12 C 4.287432 3.801645 4.683643 5.373960 4.633556 13 O 5.035956 4.446288 5.227483 6.100447 5.442003 14 H 4.899719 4.522359 5.419929 5.970625 4.998634 15 H 4.476819 3.258078 3.473571 5.361876 5.935760 16 H 4.462220 3.261867 3.496517 5.351950 5.893567 17 H 4.017677 2.623251 2.351131 4.682851 5.896702 11 12 13 14 15 11 H 0.000000 12 C 2.658234 0.000000 13 O 3.485403 1.212912 0.000000 14 H 2.819729 1.113943 2.017470 0.000000 15 H 4.968551 3.004281 3.397162 3.468189 0.000000 16 H 4.923152 2.913669 2.749967 3.805190 1.762268 17 H 5.558742 4.064910 4.296062 4.813054 1.768730 16 17 16 H 0.000000 17 H 1.774401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7679472 1.4756526 1.0066525 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2228011233 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000015 0.000075 -0.000015 Rot= 1.000000 0.000004 0.000005 -0.000042 Ang= 0.00 deg. 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) = -384.877286989 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000416 -0.000000066 -0.000007394 2 6 -0.000024621 0.000000465 0.000009416 3 6 -0.001222257 -0.006363786 -0.002128914 4 6 0.000093719 0.004984637 -0.000222330 5 6 -0.000048304 -0.000004199 -0.000001826 6 6 0.000026633 0.000003739 0.000043122 7 6 0.000020343 -0.000003334 -0.000038506 8 1 -0.000002527 0.000000717 0.000004576 9 1 -0.000004934 -0.000000086 -0.000010986 10 1 0.000010869 0.000003453 0.000000244 11 1 -0.000002950 0.000000098 0.000004179 12 6 0.003646865 -0.000322597 0.007715610 13 8 -0.002502636 0.001703866 -0.005369451 14 1 -0.000000432 0.000000060 -0.000002172 15 1 0.000005725 -0.000001749 0.000003639 16 1 0.000003297 0.000000309 -0.000000891 17 1 0.000001628 -0.000001528 0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715610 RMS 0.001890992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744138 RMS 0.001006573 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 19 out of 61 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= -9.46D-08 DEPred=-8.04D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.54D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00074 0.00910 0.01792 0.02032 0.02087 Eigenvalues --- 0.02168 0.02270 0.02347 0.02415 0.02784 Eigenvalues --- 0.04226 0.06883 0.07093 0.11965 0.14403 Eigenvalues --- 0.14739 0.15416 0.15674 0.16057 0.16109 Eigenvalues --- 0.16275 0.16807 0.21165 0.22168 0.22668 Eigenvalues --- 0.24725 0.25428 0.31512 0.32509 0.32819 Eigenvalues --- 0.33936 0.34180 0.34422 0.35167 0.35211 Eigenvalues --- 0.35271 0.35502 0.38602 0.42002 0.43645 Eigenvalues --- 0.46849 0.47681 0.49147 0.905021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.49653558D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44106 -0.44478 0.00371 Iteration 1 RMS(Cart)= 0.00031555 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85762 0.00000 0.00004 -0.00002 0.00002 2.85764 R2 2.07396 -0.00000 -0.00002 0.00001 -0.00001 2.07394 R3 2.06882 0.00000 0.00003 -0.00001 0.00002 2.06884 R4 2.06725 -0.00000 -0.00003 0.00001 -0.00001 2.06724 R5 2.66366 -0.00004 -0.00001 0.00001 0.00001 2.66367 R6 2.64355 -0.00002 -0.00003 -0.00004 -0.00007 2.64348 R7 2.64401 -0.00005 -0.00002 -0.00001 -0.00004 2.64397 R8 2.83737 -0.00002 0.00001 -0.00004 -0.00003 2.83735 R9 2.63594 0.00002 0.00005 0.00002 0.00006 2.63601 R10 2.05592 -0.00000 -0.00001 0.00000 -0.00000 2.05592 R11 2.63411 0.00002 -0.00004 -0.00003 -0.00007 2.63404 R12 2.05285 0.00000 -0.00000 0.00000 0.00000 2.05285 R13 2.63853 0.00006 0.00005 0.00003 0.00008 2.63861 R14 2.05361 -0.00000 -0.00000 -0.00000 -0.00000 2.05361 R15 2.05504 -0.00000 0.00000 -0.00000 0.00000 2.05504 R16 2.29207 0.00001 -0.00000 0.00002 0.00001 2.29208 R17 2.10505 -0.00000 0.00001 -0.00001 -0.00000 2.10504 A1 1.95018 -0.00001 -0.00002 -0.00000 -0.00002 1.95016 A2 1.93882 0.00000 0.00002 -0.00004 -0.00002 1.93880 A3 1.93522 -0.00000 -0.00005 0.00004 -0.00001 1.93521 A4 1.86750 -0.00000 -0.00005 -0.00000 -0.00005 1.86745 A5 1.87848 0.00000 0.00009 -0.00000 0.00009 1.87857 A6 1.89071 0.00000 0.00002 0.00000 0.00002 1.89073 A7 2.11753 0.00003 0.00002 -0.00005 -0.00004 2.11749 A8 2.10720 0.00006 -0.00001 0.00005 0.00005 2.10725 A9 2.05845 -0.00009 -0.00001 -0.00000 -0.00001 2.05844 A10 2.10405 0.00018 -0.00002 0.00003 0.00001 2.10406 A11 2.12370 -0.00001 0.00010 -0.00016 -0.00006 2.12365 A12 2.05020 0.00000 -0.00009 0.00013 0.00004 2.05024 A13 2.10423 -0.00009 0.00004 -0.00003 0.00000 2.10423 A14 2.08648 0.00005 0.00002 0.00003 0.00005 2.08653 A15 2.09248 0.00004 -0.00005 0.00000 -0.00005 2.09243 A16 2.08324 -0.00001 -0.00002 0.00000 -0.00002 2.08322 A17 2.09596 -0.00001 -0.00007 -0.00004 -0.00011 2.09585 A18 2.10398 0.00002 0.00010 0.00004 0.00013 2.10412 A19 2.09509 0.00004 -0.00002 0.00003 0.00001 2.09509 A20 2.09763 -0.00001 0.00009 0.00002 0.00011 2.09774 A21 2.09046 -0.00003 -0.00007 -0.00005 -0.00012 2.09034 A22 2.12065 -0.00000 0.00003 -0.00002 0.00001 2.12066 A23 2.07548 0.00001 0.00006 0.00001 0.00007 2.07556 A24 2.08698 -0.00000 -0.00010 0.00002 -0.00008 2.08690 A25 2.16377 0.00013 -0.00008 -0.00002 -0.00010 2.16367 A26 2.01844 0.00017 0.00011 -0.00003 0.00008 2.01852 A27 2.09741 0.00016 -0.00004 0.00006 0.00002 2.09743 D1 -1.05793 -0.00003 0.00076 0.00009 0.00085 -1.05708 D2 2.07965 0.00003 0.00083 0.00008 0.00092 2.08057 D3 1.02620 -0.00003 0.00070 0.00005 0.00076 1.02695 D4 -2.11941 0.00003 0.00077 0.00005 0.00082 -2.11859 D5 3.12966 -0.00003 0.00070 0.00006 0.00076 3.13042 D6 -0.01595 0.00003 0.00077 0.00006 0.00083 -0.01512 D7 -3.10541 -0.00076 0.00013 -0.00003 0.00010 -3.10531 D8 -0.07640 0.00107 0.00007 0.00005 0.00012 -0.07628 D9 0.04009 -0.00082 0.00007 -0.00003 0.00004 0.04013 D10 3.06910 0.00101 0.00000 0.00005 0.00005 3.06915 D11 3.11263 0.00026 -0.00025 0.00020 -0.00004 3.11259 D12 -0.01603 0.00015 -0.00002 -0.00007 -0.00009 -0.01612 D13 -0.03284 0.00032 -0.00018 0.00020 0.00002 -0.03282 D14 3.12168 0.00021 0.00005 -0.00007 -0.00003 3.12166 D15 -0.02122 0.00083 0.00005 -0.00012 -0.00008 -0.02129 D16 3.12259 0.00072 -0.00005 0.00005 0.00000 3.12259 D17 -3.05485 -0.00092 0.00009 -0.00018 -0.00008 -3.05493 D18 0.08896 -0.00103 0.00000 -0.00000 -0.00000 0.08896 D19 -1.14738 0.00496 0.00006 -0.00006 -0.00001 -1.14739 D20 2.08508 -0.00089 0.00014 -0.00022 -0.00008 2.08500 D21 1.88496 0.00674 0.00000 0.00000 0.00000 1.88496 D22 -1.16577 0.00090 0.00008 -0.00015 -0.00007 -1.16584 D23 -0.00624 -0.00033 -0.00005 0.00010 0.00006 -0.00619 D24 3.13568 -0.00022 -0.00011 0.00020 0.00009 3.13577 D25 3.13313 -0.00021 0.00005 -0.00007 -0.00003 3.13310 D26 -0.00813 -0.00010 -0.00002 0.00002 0.00001 -0.00813 D27 0.01374 -0.00017 -0.00006 0.00006 0.00000 0.01374 D28 -3.13198 0.00006 0.00001 0.00003 0.00004 -3.13194 D29 -3.12818 -0.00028 -0.00000 -0.00003 -0.00003 -3.12821 D30 0.00928 -0.00005 0.00007 -0.00007 0.00000 0.00928 D31 0.00626 0.00017 0.00018 -0.00022 -0.00004 0.00622 D32 3.13484 0.00029 -0.00005 0.00005 0.00001 3.13484 D33 -3.13122 -0.00006 0.00011 -0.00019 -0.00008 -3.13129 D34 -0.00264 0.00006 -0.00012 0.00009 -0.00003 -0.00267 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.358985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4095 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5015 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3962 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2129 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1139 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.737 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0865 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8799 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6291 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.3296 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3254 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7336 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.9406 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.5529 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.6792 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.4679 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5635 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.5464 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.89 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3607 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0898 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5494 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0396 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1856 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7744 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5044 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9165 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.575 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.9746 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.6482 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 120.1726 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -60.6148 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.1551 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.7967 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.4334 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.3163 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.9138 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.9268 -DE/DX = -0.0008 ! ! D8 D(1,2,3,12) -4.3773 -DE/DX = 0.0011 ! ! D9 D(7,2,3,4) 2.2971 -DE/DX = -0.0008 ! ! D10 D(7,2,3,12) 175.8465 -DE/DX = 0.001 ! ! D11 D(1,2,7,6) 178.3407 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.9182 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.8817 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.8593 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.2157 -DE/DX = 0.0008 ! ! D16 D(2,3,4,11) 178.9112 -DE/DX = 0.0007 ! ! D17 D(12,3,4,5) -175.0298 -DE/DX = -0.0009 ! ! D18 D(12,3,4,11) 5.097 -DE/DX = -0.001 ! ! D19 D(2,3,12,13) -65.7399 -DE/DX = 0.005 ! ! D20 D(2,3,12,14) 119.4662 -DE/DX = -0.0009 ! ! D21 D(4,3,12,13) 108.0001 -DE/DX = 0.0067 ! ! D22 D(4,3,12,14) -66.7938 -DE/DX = 0.0009 ! ! D23 D(3,4,5,6) -0.3577 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) 179.6612 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.5151 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.4661 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.7873 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.4493 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.2316 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.5317 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.3588 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) 179.613 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.4055 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) -0.1513 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01118610 RMS(Int)= 0.00772710 Iteration 2 RMS(Cart)= 0.00023077 RMS(Int)= 0.00772292 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00772292 Iteration 1 RMS(Cart)= 0.00475942 RMS(Int)= 0.00327560 Iteration 2 RMS(Cart)= 0.00202178 RMS(Int)= 0.00365367 Iteration 3 RMS(Cart)= 0.00085793 RMS(Int)= 0.00400541 Iteration 4 RMS(Cart)= 0.00036394 RMS(Int)= 0.00417979 Iteration 5 RMS(Cart)= 0.00015437 RMS(Int)= 0.00425761 Iteration 6 RMS(Cart)= 0.00006547 RMS(Int)= 0.00429126 Iteration 7 RMS(Cart)= 0.00002777 RMS(Int)= 0.00430564 Iteration 8 RMS(Cart)= 0.00001178 RMS(Int)= 0.00431177 Iteration 9 RMS(Cart)= 0.00000499 RMS(Int)= 0.00431437 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00431547 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027387 -0.149578 0.009429 2 6 0 -0.012130 -0.039733 1.517116 3 6 0 1.169017 0.096556 2.273665 4 6 0 1.118328 0.167684 3.669804 5 6 0 -0.105350 0.114720 4.337363 6 6 0 -1.282514 0.003591 3.598714 7 6 0 -1.229902 -0.067102 2.204940 8 1 0 -2.152917 -0.155819 1.636798 9 1 0 -2.243818 -0.028904 4.104488 10 1 0 -0.136374 0.161822 5.422223 11 1 0 2.041863 0.265438 4.236505 12 6 0 2.525380 0.063613 1.630557 13 8 0 2.963266 -0.887304 1.017535 14 1 0 3.137322 0.987356 1.744988 15 1 0 0.477532 0.739073 -0.451162 16 1 0 0.624031 -1.011156 -0.307195 17 1 0 -0.980991 -0.260257 -0.399987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512200 0.000000 3 C 2.547678 1.409272 0.000000 4 C 3.832643 2.440292 1.398869 0.000000 5 C 4.338028 2.826011 2.425529 1.394930 0.000000 6 C 3.823908 2.439017 2.788262 2.407494 1.394155 7 C 2.531373 1.398865 2.405477 2.777614 2.417624 8 H 2.720679 2.147271 3.391834 3.865077 3.399820 9 H 4.684276 3.416877 3.874932 3.395825 2.155900 10 H 5.424217 3.912279 3.409065 2.155292 1.086326 11 H 4.700907 3.421563 2.154791 1.087944 2.154858 12 C 2.985545 2.542146 1.501464 2.479749 3.774937 13 O 3.190596 3.133837 2.401077 3.398724 4.630520 14 H 3.738514 3.320525 2.224242 2.907424 4.242266 15 H 1.097486 2.172654 2.883689 4.209450 4.864108 16 H 1.094784 2.162515 2.860921 4.177381 4.834409 17 H 1.093937 2.159307 3.449386 4.599291 4.832167 6 7 8 9 10 6 C 0.000000 7 C 1.396557 0.000000 8 H 2.152238 1.087480 0.000000 9 H 1.086724 2.153547 2.472623 0.000000 10 H 2.159597 3.405748 4.300790 2.492815 0.000000 11 H 3.395118 3.865525 4.952991 4.297805 2.482213 12 C 4.286876 3.801204 4.683445 5.373467 4.633715 13 O 5.048052 4.434560 5.205179 6.113907 5.487232 14 H 4.892755 4.516203 5.413427 5.962944 4.992059 15 H 4.476628 3.258855 3.475583 5.361855 5.933528 16 H 4.463267 3.261768 3.496019 5.352787 5.897485 17 H 4.018724 2.623912 2.352193 4.683861 5.898276 11 12 13 14 15 11 H 0.000000 12 C 2.658098 0.000000 13 O 3.541125 1.213171 0.000000 14 H 2.815821 1.113944 2.018375 0.000000 15 H 4.964442 2.997246 3.313766 3.458208 0.000000 16 H 4.927996 2.919784 2.691146 3.810792 1.762240 17 H 5.559772 4.064805 4.237891 4.808115 1.768777 16 17 16 H 0.000000 17 H 1.774417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8021456 1.4698342 1.0050947 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3678470218 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.019881 0.012602 -0.004030 Rot= 0.999996 -0.001571 -0.001980 -0.000803 Ang= -0.30 deg. 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) = -384.878202544 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188071 -0.000363893 -0.000233486 2 6 -0.000025179 -0.000999239 -0.000477999 3 6 0.001927018 -0.004864950 0.000209408 4 6 -0.000972710 0.004450889 0.000047369 5 6 0.000012069 -0.000050862 0.000202189 6 6 0.000189653 0.000109906 -0.000032220 7 6 0.000097070 0.000115752 0.000140497 8 1 0.000024565 0.000033318 0.000003789 9 1 0.000000585 -0.000036318 0.000004686 10 1 -0.000091866 -0.000004939 0.000016213 11 1 0.000008085 -0.000036482 -0.000030315 12 6 -0.001094090 0.001581620 -0.000930690 13 8 -0.000974951 0.001148138 -0.002360920 14 1 0.001234800 -0.001341921 0.003209422 15 1 0.000029246 -0.000094847 0.000055578 16 1 -0.000072019 0.000266606 0.000070442 17 1 -0.000104202 0.000087219 0.000106039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004864950 RMS 0.001220256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160543 RMS 0.000787354 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00074 0.00904 0.01792 0.02032 0.02087 Eigenvalues --- 0.02168 0.02270 0.02346 0.02414 0.02783 Eigenvalues --- 0.04224 0.06883 0.07094 0.11967 0.14408 Eigenvalues --- 0.14739 0.15422 0.15677 0.16058 0.16109 Eigenvalues --- 0.16275 0.16823 0.21161 0.22169 0.22675 Eigenvalues --- 0.24744 0.25435 0.31513 0.32509 0.32820 Eigenvalues --- 0.33936 0.34180 0.34422 0.35167 0.35211 Eigenvalues --- 0.35271 0.35502 0.38603 0.42010 0.43652 Eigenvalues --- 0.46850 0.47682 0.49149 0.905021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.53496213D-04 EMin= 7.40755062D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03096007 RMS(Int)= 0.00175759 Iteration 2 RMS(Cart)= 0.00161957 RMS(Int)= 0.00034906 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00034906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034906 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000674 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85764 -0.00000 0.00000 -0.00028 -0.00028 2.85736 R2 2.07395 -0.00009 0.00000 -0.00044 -0.00044 2.07351 R3 2.06884 -0.00027 0.00000 -0.00097 -0.00097 2.06787 R4 2.06724 0.00005 0.00000 0.00011 0.00011 2.06735 R5 2.66314 0.00060 0.00000 0.00217 0.00221 2.66534 R6 2.64347 0.00003 0.00000 -0.00097 -0.00098 2.64249 R7 2.64348 0.00053 0.00000 0.00122 0.00126 2.64474 R8 2.83736 -0.00075 0.00000 -0.00533 -0.00533 2.83203 R9 2.63603 -0.00007 0.00000 -0.00015 -0.00014 2.63589 R10 2.05592 -0.00001 0.00000 0.00034 0.00034 2.05626 R11 2.63457 -0.00028 0.00000 -0.00103 -0.00107 2.63350 R12 2.05286 0.00002 0.00000 -0.00004 -0.00004 2.05282 R13 2.63911 -0.00006 0.00000 0.00063 0.00059 2.63970 R14 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R15 2.05504 -0.00003 0.00000 -0.00009 -0.00009 2.05495 R16 2.29256 -0.00006 0.00000 0.00065 0.00065 2.29321 R17 2.10505 -0.00011 0.00000 -0.00026 -0.00026 2.10479 A1 1.95016 -0.00002 0.00000 -0.00044 -0.00044 1.94971 A2 1.93880 0.00006 0.00000 -0.00176 -0.00176 1.93704 A3 1.93521 -0.00018 0.00000 -0.00075 -0.00075 1.93446 A4 1.86745 -0.00005 0.00000 -0.00072 -0.00072 1.86673 A5 1.87857 0.00007 0.00000 0.00139 0.00139 1.87996 A6 1.89073 0.00013 0.00000 0.00247 0.00247 1.89320 A7 2.11807 0.00069 0.00000 0.00165 0.00161 2.11968 A8 2.10780 -0.00047 0.00000 -0.00153 -0.00156 2.10624 A9 2.05732 -0.00022 0.00000 -0.00013 -0.00007 2.05725 A10 2.10637 -0.00039 0.00000 -0.00217 -0.00240 2.10397 A11 2.12359 -0.00025 0.00000 0.00639 0.00597 2.12957 A12 2.05029 0.00074 0.00000 -0.00768 -0.00805 2.04224 A13 2.10306 0.00037 0.00000 0.00209 0.00216 2.10522 A14 2.08712 -0.00022 0.00000 -0.00160 -0.00164 2.08548 A15 2.09301 -0.00015 0.00000 -0.00049 -0.00053 2.09248 A16 2.08309 -0.00018 0.00000 -0.00132 -0.00132 2.08177 A17 2.09592 0.00018 0.00000 0.00013 0.00013 2.09605 A18 2.10418 -0.00000 0.00000 0.00119 0.00119 2.10536 A19 2.09554 0.00011 0.00000 0.00058 0.00054 2.09608 A20 2.09753 -0.00006 0.00000 0.00061 0.00063 2.09815 A21 2.09012 -0.00005 0.00000 -0.00119 -0.00117 2.08895 A22 2.12061 0.00031 0.00000 0.00057 0.00055 2.12116 A23 2.07556 -0.00017 0.00000 0.00041 0.00042 2.07597 A24 2.08697 -0.00015 0.00000 -0.00099 -0.00098 2.08599 A25 2.16481 0.00040 0.00000 0.00252 0.00080 2.16561 A26 2.01980 -0.00041 0.00000 -0.00383 -0.00555 2.01424 A27 2.09858 0.00002 0.00000 0.00131 -0.00042 2.09815 D1 -1.05756 0.00002 0.00000 0.01721 0.01720 -1.04037 D2 2.08105 0.00002 0.00000 0.01308 0.01309 2.09414 D3 1.02647 -0.00002 0.00000 0.01481 0.01480 1.04127 D4 -2.11811 -0.00002 0.00000 0.01069 0.01070 -2.10741 D5 3.12994 0.00006 0.00000 0.01625 0.01624 -3.13700 D6 -0.01464 0.00006 0.00000 0.01213 0.01214 -0.00250 D7 -3.11708 -0.00053 0.00000 0.01582 0.01583 -3.10124 D8 -0.05969 0.00090 0.00000 -0.03422 -0.03438 -0.09407 D9 0.02741 -0.00054 0.00000 0.01982 0.01983 0.04724 D10 3.08480 0.00089 0.00000 -0.03022 -0.03039 3.05441 D11 3.11667 0.00017 0.00000 -0.00636 -0.00643 3.11024 D12 -0.01385 0.00010 0.00000 -0.00544 -0.00548 -0.01933 D13 -0.02780 0.00017 0.00000 -0.01034 -0.01039 -0.03819 D14 3.12486 0.00011 0.00000 -0.00942 -0.00943 3.11543 D15 -0.00831 0.00059 0.00000 -0.01689 -0.01687 -0.02518 D16 3.13373 0.00050 0.00000 -0.01166 -0.01160 3.12213 D17 -3.06913 -0.00074 0.00000 0.03045 0.03026 -3.03887 D18 0.07291 -0.00083 0.00000 0.03569 0.03553 0.10844 D19 -1.07030 0.00199 0.00000 0.04827 0.04830 -1.02200 D20 2.07120 0.00283 0.00000 0.15781 0.15774 2.22894 D21 1.98967 0.00332 0.00000 0.00000 0.00001 1.98968 D22 -1.15201 0.00416 0.00000 0.10954 0.10944 -1.04257 D23 -0.01131 -0.00028 0.00000 0.00380 0.00378 -0.00754 D24 3.13230 -0.00017 0.00000 0.00463 0.00463 3.13693 D25 3.12983 -0.00019 0.00000 -0.00145 -0.00152 3.12831 D26 -0.00975 -0.00008 0.00000 -0.00062 -0.00066 -0.01040 D27 0.01112 -0.00008 0.00000 0.00575 0.00578 0.01689 D28 -3.13106 0.00005 0.00000 0.00232 0.00234 -3.12872 D29 -3.13250 -0.00019 0.00000 0.00492 0.00491 -3.12759 D30 0.00851 -0.00006 0.00000 0.00149 0.00147 0.00998 D31 0.00886 0.00013 0.00000 -0.00235 -0.00234 0.00652 D32 3.13931 0.00020 0.00000 -0.00327 -0.00330 3.13601 D33 -3.13215 -0.00000 0.00000 0.00106 0.00108 -3.13107 D34 -0.00170 0.00007 0.00000 0.00015 0.00013 -0.00157 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.192896 0.001800 NO RMS Displacement 0.030948 0.001200 NO Predicted change in Energy=-4.462669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015141 -0.150903 0.002312 2 6 0 -0.016748 -0.032824 1.509409 3 6 0 1.166417 0.128018 2.260136 4 6 0 1.119638 0.187097 3.657639 5 6 0 -0.099845 0.118104 4.331227 6 6 0 -1.278189 -0.001695 3.596892 7 6 0 -1.230554 -0.071965 2.202602 8 1 0 -2.155415 -0.170606 1.639206 9 1 0 -2.237589 -0.044662 4.105508 10 1 0 -0.125883 0.160415 5.416396 11 1 0 2.044790 0.293205 4.220537 12 6 0 2.523274 0.072487 1.626265 13 8 0 2.945851 -0.881555 1.006710 14 1 0 3.189638 0.937227 1.847064 15 1 0 0.463156 0.735105 -0.464850 16 1 0 0.612048 -1.012975 -0.310679 17 1 0 -0.995601 -0.264474 -0.400590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512052 0.000000 3 C 2.549706 1.410439 0.000000 4 C 3.833481 2.440212 1.399534 0.000000 5 C 4.338790 2.827074 2.427538 1.394854 0.000000 6 C 3.823084 2.439219 2.789236 2.406014 1.393591 7 C 2.529677 1.398347 2.405987 2.776265 2.417783 8 H 2.718662 2.147028 3.392535 3.863676 3.399368 9 H 4.682125 3.416432 3.875883 3.394888 2.155780 10 H 5.424861 3.913285 3.410728 2.155286 1.086305 11 H 4.702141 3.421469 2.154530 1.088127 2.154616 12 C 2.996307 2.544888 1.498645 2.471804 3.768243 13 O 3.183038 3.122506 2.399313 3.391829 4.618225 14 H 3.829434 3.366886 2.217853 2.850575 4.202705 15 H 1.097255 2.172032 2.879006 4.210250 4.868267 16 H 1.094271 2.160740 2.866754 4.176765 4.830468 17 H 1.093997 2.158683 3.450773 4.598628 4.831029 6 7 8 9 10 6 C 0.000000 7 C 1.396872 0.000000 8 H 2.151881 1.087434 0.000000 9 H 1.086731 2.153117 2.470883 0.000000 10 H 2.159788 3.406284 4.300668 2.493950 0.000000 11 H 3.393831 3.864361 4.951778 4.297226 2.481840 12 C 4.282522 3.800560 4.685017 5.369002 4.625025 13 O 5.032466 4.419045 5.189259 6.096801 5.474174 14 H 4.889269 4.547854 5.462608 5.959821 4.933178 15 H 4.480280 3.261184 3.479120 5.365653 5.938543 16 H 4.456994 3.255344 3.488622 5.344227 5.892434 17 H 4.016064 2.620854 2.348350 4.679292 5.896971 11 12 13 14 15 11 H 0.000000 12 C 2.647247 0.000000 13 O 3.538454 1.213514 0.000000 14 H 2.712714 1.113809 2.018316 0.000000 15 H 4.964846 3.009304 3.307998 3.580434 0.000000 16 H 4.928567 2.929635 2.683174 3.886272 1.761170 17 H 5.559659 4.074821 4.230405 4.900231 1.769537 16 17 16 H 0.000000 17 H 1.775634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7916598 1.4764788 1.0073978 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5147171648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.014844 0.002434 -0.008036 Rot= 0.999999 0.000581 -0.001123 -0.001168 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.878631755 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063901 0.000009856 0.000045585 2 6 0.000041573 0.000003809 -0.000073923 3 6 -0.001149729 -0.006821753 -0.002343599 4 6 -0.000097460 0.005989337 -0.000275046 5 6 0.000275312 0.000009941 0.000057817 6 6 -0.000206936 -0.000097020 -0.000220751 7 6 -0.000095867 0.000123865 0.000218425 8 1 0.000008369 -0.000060273 -0.000022635 9 1 0.000021340 -0.000011887 0.000081179 10 1 -0.000094763 -0.000034642 -0.000012221 11 1 0.000008625 -0.000028173 -0.000051772 12 6 0.003735833 -0.001983628 0.008909365 13 8 -0.002456054 0.002896702 -0.006207594 14 1 0.000054022 0.000016229 -0.000055430 15 1 -0.000003561 -0.000019153 -0.000012287 16 1 0.000006155 -0.000027482 -0.000058151 17 1 0.000017043 0.000034273 0.000021039 ------------------------------------------------------------------- Cartesian Forces: Max 0.008909365 RMS 0.002168569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007940453 RMS 0.001188561 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.29D-04 DEPred=-4.46D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.1905D+00 6.4586D-01 Trust test= 9.62D-01 RLast= 2.15D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00944 0.01798 0.02039 0.02086 Eigenvalues --- 0.02168 0.02272 0.02346 0.02426 0.02783 Eigenvalues --- 0.04271 0.06892 0.07103 0.11984 0.14408 Eigenvalues --- 0.14740 0.15372 0.15671 0.16057 0.16106 Eigenvalues --- 0.16271 0.16793 0.21166 0.22171 0.22618 Eigenvalues --- 0.24704 0.25415 0.31531 0.32510 0.32818 Eigenvalues --- 0.33936 0.34181 0.34423 0.35167 0.35211 Eigenvalues --- 0.35271 0.35502 0.38623 0.42004 0.43616 Eigenvalues --- 0.46839 0.47690 0.49145 0.905031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42723774D-06 EMin= 7.40464712D-04 Quartic linear search produced a step of -0.00191. Iteration 1 RMS(Cart)= 0.00696200 RMS(Int)= 0.00005578 Iteration 2 RMS(Cart)= 0.00005782 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85736 0.00000 0.00000 -0.00008 -0.00008 2.85729 R2 2.07351 -0.00001 0.00000 -0.00016 -0.00016 2.07335 R3 2.06787 0.00004 0.00000 0.00024 0.00024 2.06811 R4 2.06735 -0.00003 -0.00000 -0.00003 -0.00003 2.06732 R5 2.66534 0.00009 -0.00000 0.00021 0.00020 2.66555 R6 2.64249 0.00017 0.00000 0.00049 0.00050 2.64299 R7 2.64474 -0.00009 -0.00000 0.00007 0.00006 2.64480 R8 2.83203 0.00005 0.00001 -0.00018 -0.00017 2.83186 R9 2.63589 -0.00003 0.00000 -0.00027 -0.00027 2.63562 R10 2.05626 -0.00002 -0.00000 -0.00002 -0.00002 2.05624 R11 2.63350 0.00016 0.00000 0.00034 0.00034 2.63384 R12 2.05282 -0.00001 0.00000 -0.00003 -0.00003 2.05279 R13 2.63970 -0.00008 -0.00000 -0.00042 -0.00043 2.63928 R14 2.05362 0.00002 -0.00000 0.00006 0.00006 2.05368 R15 2.05495 0.00001 0.00000 0.00000 0.00000 2.05496 R16 2.29321 0.00004 -0.00000 0.00003 0.00003 2.29324 R17 2.10479 0.00003 0.00000 0.00023 0.00023 2.10503 A1 1.94971 0.00002 0.00000 0.00046 0.00046 1.95017 A2 1.93704 0.00008 0.00000 0.00023 0.00023 1.93727 A3 1.93446 -0.00004 0.00000 -0.00015 -0.00015 1.93431 A4 1.86673 -0.00003 0.00000 -0.00038 -0.00038 1.86635 A5 1.87996 -0.00001 -0.00000 -0.00007 -0.00008 1.87988 A6 1.89320 -0.00001 -0.00000 -0.00011 -0.00012 1.89308 A7 2.11968 0.00017 -0.00000 0.00038 0.00038 2.12006 A8 2.10624 -0.00007 0.00000 -0.00049 -0.00049 2.10575 A9 2.05725 -0.00009 0.00000 0.00012 0.00012 2.05737 A10 2.10397 0.00011 0.00000 -0.00048 -0.00048 2.10349 A11 2.12957 0.00012 -0.00001 0.00014 0.00013 2.12969 A12 2.04224 0.00001 0.00002 0.00014 0.00016 2.04240 A13 2.10522 -0.00001 -0.00000 0.00041 0.00040 2.10562 A14 2.08548 -0.00004 0.00000 -0.00065 -0.00064 2.08483 A15 2.09248 0.00006 0.00000 0.00025 0.00025 2.09273 A16 2.08177 0.00002 0.00000 0.00007 0.00008 2.08184 A17 2.09605 0.00009 -0.00000 0.00075 0.00075 2.09680 A18 2.10536 -0.00011 -0.00000 -0.00082 -0.00082 2.10454 A19 2.09608 -0.00001 -0.00000 -0.00024 -0.00024 2.09583 A20 2.09815 -0.00008 -0.00000 -0.00060 -0.00060 2.09756 A21 2.08895 0.00009 0.00000 0.00084 0.00084 2.08979 A22 2.12116 0.00003 -0.00000 0.00015 0.00015 2.12131 A23 2.07597 -0.00004 -0.00000 -0.00046 -0.00046 2.07551 A24 2.08599 0.00001 0.00000 0.00029 0.00029 2.08627 A25 2.16561 0.00068 -0.00000 0.00209 0.00209 2.16770 A26 2.01424 0.00006 0.00001 -0.00080 -0.00078 2.01346 A27 2.09815 -0.00008 0.00000 -0.00126 -0.00125 2.09690 D1 -1.04037 -0.00005 -0.00003 0.01829 0.01826 -1.02211 D2 2.09414 0.00004 -0.00002 0.01952 0.01950 2.11364 D3 1.04127 -0.00002 -0.00003 0.01827 0.01824 1.05951 D4 -2.10741 0.00006 -0.00002 0.01950 0.01948 -2.08793 D5 -3.13700 -0.00001 -0.00003 0.01818 0.01815 -3.11886 D6 -0.00250 0.00007 -0.00002 0.01941 0.01938 0.01689 D7 -3.10124 -0.00092 -0.00003 0.00020 0.00017 -3.10108 D8 -0.09407 0.00121 0.00007 -0.00164 -0.00157 -0.09565 D9 0.04724 -0.00100 -0.00004 -0.00100 -0.00104 0.04621 D10 3.05441 0.00113 0.00006 -0.00283 -0.00277 3.05164 D11 3.11024 0.00028 0.00001 -0.00245 -0.00243 3.10780 D12 -0.01933 0.00020 0.00001 0.00002 0.00003 -0.01930 D13 -0.03819 0.00036 0.00002 -0.00126 -0.00124 -0.03943 D14 3.11543 0.00028 0.00002 0.00121 0.00123 3.11665 D15 -0.02518 0.00104 0.00003 0.00226 0.00229 -0.02289 D16 3.12213 0.00083 0.00002 -0.00026 -0.00024 3.12189 D17 -3.03887 -0.00099 -0.00006 0.00400 0.00394 -3.03493 D18 0.10844 -0.00120 -0.00007 0.00148 0.00142 0.10985 D19 -1.02200 0.00588 -0.00009 0.00182 0.00173 -1.02027 D20 2.22894 -0.00107 -0.00030 0.00157 0.00127 2.23021 D21 1.98968 0.00794 -0.00000 0.00000 -0.00000 1.98968 D22 -1.04257 0.00100 -0.00021 -0.00025 -0.00046 -1.04303 D23 -0.00754 -0.00042 -0.00001 -0.00125 -0.00125 -0.00879 D24 3.13693 -0.00032 -0.00001 -0.00189 -0.00190 3.13503 D25 3.12831 -0.00021 0.00000 0.00128 0.00128 3.12960 D26 -0.01040 -0.00011 0.00000 0.00064 0.00064 -0.00977 D27 0.01689 -0.00022 -0.00001 -0.00098 -0.00099 0.01591 D28 -3.12872 0.00005 -0.00000 -0.00058 -0.00058 -3.12931 D29 -3.12759 -0.00032 -0.00001 -0.00033 -0.00034 -3.12793 D30 0.00998 -0.00005 -0.00000 0.00007 0.00007 0.01005 D31 0.00652 0.00025 0.00000 0.00226 0.00226 0.00878 D32 3.13601 0.00032 0.00001 -0.00023 -0.00022 3.13580 D33 -3.13107 -0.00002 -0.00000 0.00187 0.00186 -3.12921 D34 -0.00157 0.00005 -0.00000 -0.00062 -0.00062 -0.00219 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.032508 0.001800 NO RMS Displacement 0.006962 0.001200 NO Predicted change in Energy=-2.647941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014676 -0.151069 0.002362 2 6 0 -0.016598 -0.031765 1.509334 3 6 0 1.166598 0.130606 2.259884 4 6 0 1.119251 0.190494 3.657368 5 6 0 -0.099796 0.118148 4.331097 6 6 0 -1.278181 -0.004390 3.596939 7 6 0 -1.230499 -0.072794 2.202784 8 1 0 -2.154940 -0.173798 1.639112 9 1 0 -2.237017 -0.050484 4.106412 10 1 0 -0.126488 0.159311 5.416277 11 1 0 2.044476 0.297541 4.219946 12 6 0 2.523510 0.073681 1.626461 13 8 0 2.947704 -0.879805 1.007123 14 1 0 3.189762 0.938704 1.847113 15 1 0 0.478428 0.726498 -0.465176 16 1 0 0.596787 -1.023605 -0.309946 17 1 0 -0.997543 -0.247271 -0.401308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512010 0.000000 3 C 2.550033 1.410548 0.000000 4 C 3.833513 2.440001 1.399568 0.000000 5 C 4.338609 2.826967 2.427722 1.394712 0.000000 6 C 3.822823 2.439351 2.789783 2.406099 1.393770 7 C 2.529514 1.398610 2.406389 2.776052 2.417574 8 H 2.717849 2.146979 3.392733 3.863469 3.399357 9 H 4.682250 3.416932 3.876475 3.394738 2.155605 10 H 5.424642 3.913156 3.411116 2.155597 1.086289 11 H 4.702058 3.421095 2.154154 1.088115 2.154632 12 C 2.997074 2.544993 1.498558 2.471877 3.768125 13 O 3.184847 3.123856 2.400558 3.393019 4.618654 14 H 3.830389 3.366994 2.217339 2.850238 4.202937 15 H 1.097170 2.172257 2.873085 4.206343 4.869155 16 H 1.094399 2.160965 2.874181 4.181697 4.829918 17 H 1.093980 2.158529 3.450832 4.598403 4.830646 6 7 8 9 10 6 C 0.000000 7 C 1.396646 0.000000 8 H 2.151857 1.087437 0.000000 9 H 1.086763 2.153458 2.471743 0.000000 10 H 2.159442 3.405768 4.300297 2.492808 0.000000 11 H 3.394017 3.864137 4.951561 4.297114 2.482619 12 C 4.282725 3.800814 4.685008 5.369190 4.625206 13 O 5.033051 4.420209 5.189878 6.097106 5.474583 14 H 4.890177 4.548443 5.463219 5.960944 4.933953 15 H 4.485605 3.267615 3.489010 5.373710 5.939622 16 H 4.451748 3.249127 3.477499 5.336819 5.891694 17 H 4.015436 2.620306 2.346973 4.679163 5.896469 11 12 13 14 15 11 H 0.000000 12 C 2.646839 0.000000 13 O 3.538954 1.213530 0.000000 14 H 2.711661 1.113932 2.017709 0.000000 15 H 4.958516 2.997244 3.293205 3.569740 0.000000 16 H 4.935702 2.943802 2.698548 3.902189 1.760956 17 H 5.559379 4.075864 4.236596 4.898516 1.769405 16 17 16 H 0.000000 17 H 1.775648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7906918 1.4761415 1.0072403 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4844287604 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000380 -0.000133 0.000001 Rot= 1.000000 0.000055 0.000014 -0.000326 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.878634238 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035473 0.000058505 0.000017571 2 6 -0.000005648 0.000023312 0.000054387 3 6 -0.001433517 -0.007089521 -0.002484490 4 6 0.000111671 0.005825244 -0.000254193 5 6 0.000063821 0.000018590 0.000018163 6 6 -0.000050092 0.000003728 -0.000029560 7 6 0.000014127 -0.000027437 -0.000022573 8 1 -0.000011725 -0.000001875 -0.000003525 9 1 0.000008506 0.000003340 0.000000155 10 1 -0.000004303 -0.000000312 -0.000003274 11 1 -0.000003162 0.000005380 0.000000475 12 6 0.004118134 -0.001560155 0.008849577 13 8 -0.002818247 0.002798577 -0.006127484 14 1 -0.000000267 0.000008029 -0.000000715 15 1 0.000013004 -0.000027170 0.000005799 16 1 0.000026084 -0.000021336 -0.000031490 17 1 0.000007088 -0.000016901 0.000011178 ------------------------------------------------------------------- Cartesian Forces: Max 0.008849577 RMS 0.002185291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007962157 RMS 0.001188608 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 20 out of 61 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 DE= -2.48D-06 DEPred=-2.65D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.1905D+00 1.4096D-01 Trust test= 9.38D-01 RLast= 4.70D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00075 0.00916 0.01803 0.02041 0.02084 Eigenvalues --- 0.02168 0.02259 0.02363 0.02484 0.02786 Eigenvalues --- 0.04269 0.06929 0.07106 0.11889 0.14482 Eigenvalues --- 0.14765 0.15316 0.15669 0.16050 0.16080 Eigenvalues --- 0.16277 0.16778 0.21744 0.22184 0.22756 Eigenvalues --- 0.24814 0.25294 0.31724 0.32563 0.32832 Eigenvalues --- 0.33934 0.34167 0.34413 0.35169 0.35219 Eigenvalues --- 0.35270 0.35502 0.38461 0.41998 0.43949 Eigenvalues --- 0.46850 0.47615 0.49222 0.906541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.26103423D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94352 0.05648 Iteration 1 RMS(Cart)= 0.00055860 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85729 -0.00000 0.00000 -0.00000 0.00000 2.85729 R2 2.07335 -0.00002 0.00001 -0.00005 -0.00004 2.07331 R3 2.06811 0.00004 -0.00001 0.00011 0.00010 2.06821 R4 2.06732 -0.00001 0.00000 -0.00003 -0.00003 2.06729 R5 2.66555 -0.00008 -0.00001 -0.00002 -0.00003 2.66552 R6 2.64299 -0.00002 -0.00003 0.00000 -0.00003 2.64296 R7 2.64480 -0.00007 -0.00000 -0.00004 -0.00004 2.64476 R8 2.83186 -0.00002 0.00001 -0.00004 -0.00003 2.83183 R9 2.63562 -0.00002 0.00002 -0.00005 -0.00004 2.63559 R10 2.05624 -0.00000 0.00000 -0.00001 -0.00001 2.05623 R11 2.63384 0.00010 -0.00002 0.00012 0.00010 2.63394 R12 2.05279 -0.00000 0.00000 -0.00001 -0.00001 2.05278 R13 2.63928 0.00005 0.00002 -0.00004 -0.00001 2.63927 R14 2.05368 -0.00001 -0.00000 -0.00002 -0.00002 2.05366 R15 2.05496 0.00001 -0.00000 0.00003 0.00003 2.05499 R16 2.29324 -0.00006 -0.00000 -0.00004 -0.00004 2.29320 R17 2.10503 0.00001 -0.00001 0.00001 -0.00000 2.10503 A1 1.95017 0.00000 -0.00003 0.00005 0.00003 1.95020 A2 1.93727 0.00003 -0.00001 0.00016 0.00014 1.93742 A3 1.93431 -0.00001 0.00001 -0.00006 -0.00006 1.93426 A4 1.86635 -0.00002 0.00002 -0.00020 -0.00018 1.86617 A5 1.87988 0.00002 0.00000 0.00013 0.00013 1.88002 A6 1.89308 -0.00001 0.00001 -0.00008 -0.00007 1.89301 A7 2.12006 0.00005 -0.00002 -0.00001 -0.00003 2.12003 A8 2.10575 0.00005 0.00003 -0.00010 -0.00007 2.10568 A9 2.05737 -0.00009 -0.00001 0.00011 0.00010 2.05747 A10 2.10349 0.00024 0.00003 -0.00009 -0.00006 2.10343 A11 2.12969 -0.00001 -0.00001 0.00002 0.00002 2.12971 A12 2.04240 0.00001 -0.00001 -0.00002 -0.00003 2.04237 A13 2.10562 -0.00012 -0.00002 0.00005 0.00002 2.10564 A14 2.08483 0.00006 0.00004 -0.00003 0.00001 2.08484 A15 2.09273 0.00006 -0.00001 -0.00002 -0.00003 2.09270 A16 2.08184 -0.00001 -0.00000 0.00001 0.00001 2.08185 A17 2.09680 0.00001 -0.00004 0.00008 0.00004 2.09683 A18 2.10454 0.00000 0.00005 -0.00009 -0.00005 2.10449 A19 2.09583 0.00004 0.00001 -0.00004 -0.00002 2.09581 A20 2.09756 -0.00003 0.00003 -0.00008 -0.00004 2.09751 A21 2.08979 -0.00001 -0.00005 0.00011 0.00006 2.08986 A22 2.12131 -0.00002 -0.00001 -0.00004 -0.00005 2.12126 A23 2.07551 0.00001 0.00003 0.00002 0.00004 2.07556 A24 2.08627 0.00001 -0.00002 0.00003 0.00001 2.08628 A25 2.16770 0.00015 -0.00012 -0.00018 -0.00030 2.16740 A26 2.01346 0.00025 0.00004 0.00017 0.00021 2.01367 A27 2.09690 0.00025 0.00007 0.00003 0.00010 2.09700 D1 -1.02211 -0.00003 -0.00103 -0.00004 -0.00108 -1.02318 D2 2.11364 0.00005 -0.00110 0.00012 -0.00098 2.11266 D3 1.05951 -0.00004 -0.00103 -0.00016 -0.00119 1.05832 D4 -2.08793 0.00003 -0.00110 0.00000 -0.00110 -2.08903 D5 -3.11886 -0.00005 -0.00102 -0.00020 -0.00123 -3.12008 D6 0.01689 0.00003 -0.00109 -0.00003 -0.00113 0.01576 D7 -3.10108 -0.00089 -0.00001 0.00016 0.00015 -3.10092 D8 -0.09565 0.00126 0.00009 -0.00058 -0.00049 -0.09614 D9 0.04621 -0.00096 0.00006 0.00000 0.00006 0.04627 D10 3.05164 0.00119 0.00016 -0.00074 -0.00059 3.05105 D11 3.10780 0.00032 0.00014 0.00009 0.00023 3.10803 D12 -0.01930 0.00017 -0.00000 -0.00000 -0.00001 -0.01930 D13 -0.03943 0.00039 0.00007 0.00025 0.00032 -0.03911 D14 3.11665 0.00025 -0.00007 0.00016 0.00009 3.11674 D15 -0.02289 0.00097 -0.00013 -0.00029 -0.00042 -0.02331 D16 3.12189 0.00084 0.00001 -0.00008 -0.00007 3.12183 D17 -3.03493 -0.00107 -0.00022 0.00041 0.00019 -3.03474 D18 0.10985 -0.00120 -0.00008 0.00062 0.00054 0.11040 D19 -1.02027 0.00586 -0.00010 0.00073 0.00063 -1.01965 D20 2.23021 -0.00104 -0.00007 0.00062 0.00055 2.23075 D21 1.98968 0.00796 0.00000 0.00000 0.00000 1.98968 D22 -1.04303 0.00106 0.00003 -0.00011 -0.00008 -1.04311 D23 -0.00879 -0.00038 0.00007 0.00032 0.00039 -0.00840 D24 3.13503 -0.00026 0.00011 0.00012 0.00022 3.13525 D25 3.12960 -0.00025 -0.00007 0.00012 0.00004 3.12964 D26 -0.00977 -0.00012 -0.00004 -0.00009 -0.00013 -0.00989 D27 0.01591 -0.00020 0.00006 -0.00007 -0.00001 0.01589 D28 -3.12931 0.00006 0.00003 -0.00016 -0.00013 -3.12943 D29 -3.12793 -0.00032 0.00002 0.00014 0.00016 -3.12777 D30 0.01005 -0.00006 -0.00000 0.00005 0.00004 0.01009 D31 0.00878 0.00019 -0.00013 -0.00022 -0.00035 0.00843 D32 3.13580 0.00034 0.00001 -0.00013 -0.00011 3.13568 D33 -3.12921 -0.00007 -0.00011 -0.00013 -0.00024 -3.12945 D34 -0.00219 0.00007 0.00004 -0.00004 -0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-7.149997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014693 -0.150862 0.002402 2 6 0 -0.016580 -0.031617 1.509379 3 6 0 1.166618 0.130848 2.259879 4 6 0 1.119260 0.190490 3.657352 5 6 0 -0.099784 0.118304 4.331064 6 6 0 -1.278215 -0.004311 3.596891 7 6 0 -1.230497 -0.072925 2.202755 8 1 0 -2.154926 -0.174094 1.639060 9 1 0 -2.237016 -0.050396 4.106408 10 1 0 -0.126519 0.159483 5.416238 11 1 0 2.044463 0.297550 4.219956 12 6 0 2.523527 0.073472 1.626531 13 8 0 2.947031 -0.880236 1.007108 14 1 0 3.190273 0.938113 1.847187 15 1 0 0.477352 0.727227 -0.465183 16 1 0 0.597899 -1.022648 -0.310144 17 1 0 -0.997450 -0.248398 -0.401100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512011 0.000000 3 C 2.549999 1.410533 0.000000 4 C 3.833438 2.439929 1.399547 0.000000 5 C 4.338533 2.826890 2.427702 1.394692 0.000000 6 C 3.822752 2.439298 2.789816 2.406135 1.393824 7 C 2.529451 1.398596 2.406439 2.776076 2.417598 8 H 2.717799 2.147007 3.392796 3.863511 3.399411 9 H 4.682216 3.416906 3.876498 3.394740 2.155618 10 H 5.424562 3.913074 3.411103 2.155599 1.086284 11 H 4.701999 3.421034 2.154135 1.088110 2.154592 12 C 2.997060 2.544977 1.498540 2.471820 3.768059 13 O 3.184341 3.123367 2.400333 3.392786 4.618316 14 H 3.830588 3.367253 2.217469 2.850392 4.203118 15 H 1.097147 2.172259 2.873451 4.206594 4.869072 16 H 1.094452 2.161108 2.873850 4.181453 4.830046 17 H 1.093965 2.158478 3.450772 4.598273 4.830492 6 7 8 9 10 6 C 0.000000 7 C 1.396639 0.000000 8 H 2.151872 1.087454 0.000000 9 H 1.086752 2.153481 2.471810 0.000000 10 H 2.159457 3.405768 4.300323 2.492769 0.000000 11 H 3.394041 3.864157 4.951599 4.297094 2.482603 12 C 4.282710 3.800810 4.685015 5.369162 4.625151 13 O 5.032586 4.419622 5.189216 6.096608 5.474318 14 H 4.890501 4.548827 5.463650 5.961265 4.934115 15 H 4.485266 3.267244 3.488424 5.373261 5.939538 16 H 4.452160 3.249563 3.478143 5.337409 5.891830 17 H 4.015263 2.620145 2.346811 4.679033 5.896296 11 12 13 14 15 11 H 0.000000 12 C 2.646803 0.000000 13 O 3.538954 1.213507 0.000000 14 H 2.711684 1.113932 2.017745 0.000000 15 H 4.958930 2.998249 3.294070 3.570920 0.000000 16 H 4.935308 2.942827 2.697009 3.901162 1.760861 17 H 5.559266 4.075802 4.235706 4.898941 1.769461 16 17 16 H 0.000000 17 H 1.775633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7907379 1.4762821 1.0073388 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4925121681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000161 0.000064 0.000012 Rot= 1.000000 0.000002 -0.000005 0.000042 Ang= 0.00 deg. 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) = -384.878634309 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010861 0.000006306 0.000000937 2 6 0.000002984 0.000000969 0.000010093 3 6 -0.001436662 -0.007100512 -0.002463912 4 6 0.000118048 0.005868220 -0.000235913 5 6 0.000011366 0.000000167 0.000001996 6 6 -0.000005260 -0.000001991 -0.000002372 7 6 0.000002551 0.000001237 -0.000010787 8 1 0.000001034 -0.000001014 0.000000842 9 1 0.000000661 0.000001275 0.000000075 10 1 -0.000001451 0.000001241 -0.000000198 11 1 0.000001672 0.000000181 0.000002250 12 6 0.004073454 -0.001552122 0.008842495 13 8 -0.002762229 0.002778699 -0.006150284 14 1 -0.000003643 0.000003076 0.000004449 15 1 0.000005089 -0.000001463 0.000001397 16 1 0.000002155 -0.000000870 -0.000001356 17 1 0.000001092 -0.000003399 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.008842495 RMS 0.002184739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007961452 RMS 0.001188388 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 20 out of 61 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= -7.06D-08 DEPred=-7.15D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.20D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00076 0.00988 0.01815 0.02040 0.02083 Eigenvalues --- 0.02159 0.02273 0.02355 0.02475 0.02783 Eigenvalues --- 0.04386 0.06762 0.07101 0.11829 0.14356 Eigenvalues --- 0.14988 0.15234 0.15648 0.16063 0.16084 Eigenvalues --- 0.16286 0.16798 0.21406 0.22097 0.22802 Eigenvalues --- 0.24455 0.25143 0.31478 0.32477 0.32856 Eigenvalues --- 0.33899 0.34117 0.34408 0.35183 0.35214 Eigenvalues --- 0.35273 0.35526 0.38315 0.42052 0.43691 Eigenvalues --- 0.46907 0.47814 0.48986 0.897331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.12427616D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84915 0.15164 -0.00079 Iteration 1 RMS(Cart)= 0.00009948 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85729 -0.00000 -0.00000 -0.00000 -0.00001 2.85728 R2 2.07331 0.00000 0.00001 -0.00001 -0.00000 2.07330 R3 2.06821 0.00000 -0.00001 0.00003 0.00001 2.06823 R4 2.06729 -0.00000 0.00000 -0.00001 -0.00000 2.06729 R5 2.66552 -0.00006 0.00000 -0.00002 -0.00001 2.66551 R6 2.64296 -0.00001 0.00000 -0.00002 -0.00001 2.64295 R7 2.64476 -0.00004 0.00001 0.00002 0.00002 2.64478 R8 2.83183 -0.00000 0.00000 -0.00001 -0.00001 2.83182 R9 2.63559 -0.00001 0.00001 -0.00002 -0.00002 2.63557 R10 2.05623 0.00000 0.00000 0.00001 0.00001 2.05624 R11 2.63394 0.00006 -0.00001 0.00003 0.00002 2.63396 R12 2.05278 -0.00000 0.00000 -0.00000 -0.00000 2.05278 R13 2.63927 0.00006 0.00000 0.00000 0.00000 2.63927 R14 2.05366 -0.00000 0.00000 -0.00001 -0.00000 2.05366 R15 2.05499 -0.00000 -0.00000 0.00000 -0.00000 2.05499 R16 2.29320 -0.00001 0.00001 -0.00002 -0.00001 2.29318 R17 2.10503 0.00000 0.00000 0.00001 0.00001 2.10503 A1 1.95020 -0.00000 -0.00000 -0.00000 -0.00001 1.95020 A2 1.93742 0.00000 -0.00002 0.00002 -0.00000 1.93741 A3 1.93426 0.00000 0.00001 0.00001 0.00001 1.93427 A4 1.86617 -0.00000 0.00003 -0.00007 -0.00004 1.86613 A5 1.88002 0.00000 -0.00002 0.00007 0.00005 1.88006 A6 1.89301 -0.00000 0.00001 -0.00002 -0.00001 1.89300 A7 2.12003 0.00006 0.00000 0.00000 0.00001 2.12003 A8 2.10568 0.00005 0.00001 -0.00004 -0.00003 2.10565 A9 2.05747 -0.00012 -0.00002 0.00004 0.00002 2.05749 A10 2.10343 0.00025 0.00001 -0.00003 -0.00002 2.10341 A11 2.12971 -0.00001 -0.00000 0.00001 0.00000 2.12971 A12 2.04237 0.00001 0.00000 0.00003 0.00003 2.04240 A13 2.10564 -0.00012 -0.00000 0.00001 0.00001 2.10565 A14 2.08484 0.00006 -0.00000 -0.00000 -0.00000 2.08484 A15 2.09270 0.00006 0.00000 -0.00001 -0.00001 2.09269 A16 2.08185 -0.00002 -0.00000 -0.00000 -0.00000 2.08185 A17 2.09683 0.00001 -0.00001 0.00001 0.00001 2.09684 A18 2.10449 0.00001 0.00001 -0.00001 -0.00000 2.10449 A19 2.09581 0.00005 0.00000 -0.00000 -0.00000 2.09581 A20 2.09751 -0.00002 0.00001 -0.00002 -0.00001 2.09750 A21 2.08986 -0.00002 -0.00001 0.00002 0.00001 2.08987 A22 2.12126 -0.00001 0.00001 -0.00001 -0.00001 2.12125 A23 2.07556 0.00000 -0.00001 0.00001 0.00001 2.07556 A24 2.08628 0.00001 -0.00000 0.00000 -0.00000 2.08628 A25 2.16740 0.00021 0.00005 -0.00005 -0.00000 2.16739 A26 2.01367 0.00021 -0.00003 -0.00001 -0.00004 2.01363 A27 2.09700 0.00023 -0.00002 0.00006 0.00005 2.09704 D1 -1.02318 -0.00003 0.00018 0.00007 0.00024 -1.02294 D2 2.11266 0.00004 0.00016 0.00007 0.00023 2.11289 D3 1.05832 -0.00004 0.00019 -0.00000 0.00019 1.05851 D4 -2.08903 0.00004 0.00018 -0.00000 0.00018 -2.08885 D5 -3.12008 -0.00004 0.00020 -0.00002 0.00018 -3.11991 D6 0.01576 0.00003 0.00019 -0.00002 0.00017 0.01592 D7 -3.10092 -0.00090 -0.00002 -0.00003 -0.00005 -3.10098 D8 -0.09614 0.00127 0.00007 0.00002 0.00010 -0.09604 D9 0.04627 -0.00097 -0.00001 -0.00003 -0.00004 0.04623 D10 3.05105 0.00120 0.00009 0.00002 0.00011 3.05116 D11 3.10803 0.00032 -0.00004 0.00008 0.00005 3.10808 D12 -0.01930 0.00018 0.00000 0.00003 0.00003 -0.01927 D13 -0.03911 0.00039 -0.00005 0.00008 0.00003 -0.03907 D14 3.11674 0.00024 -0.00001 0.00003 0.00002 3.11676 D15 -0.02331 0.00099 0.00006 -0.00004 0.00002 -0.02328 D16 3.12183 0.00084 0.00001 0.00003 0.00004 3.12186 D17 -3.03474 -0.00107 -0.00003 -0.00009 -0.00012 -3.03485 D18 0.11040 -0.00121 -0.00008 -0.00002 -0.00010 0.11029 D19 -1.01965 0.00585 -0.00009 -0.00004 -0.00014 -1.01979 D20 2.23075 -0.00104 -0.00008 -0.00006 -0.00014 2.23061 D21 1.98968 0.00796 -0.00000 0.00000 0.00000 1.98968 D22 -1.04311 0.00107 0.00001 -0.00001 -0.00000 -1.04311 D23 -0.00840 -0.00039 -0.00006 0.00006 0.00000 -0.00840 D24 3.13525 -0.00026 -0.00004 0.00007 0.00003 3.13529 D25 3.12964 -0.00025 -0.00001 -0.00001 -0.00001 3.12963 D26 -0.00989 -0.00012 0.00002 -0.00000 0.00002 -0.00988 D27 0.01589 -0.00020 0.00000 -0.00001 -0.00001 0.01588 D28 -3.12943 0.00007 0.00002 0.00001 0.00003 -3.12940 D29 -3.12777 -0.00033 -0.00002 -0.00002 -0.00004 -3.12781 D30 0.01009 -0.00006 -0.00001 0.00001 0.00000 0.01009 D31 0.00843 0.00020 0.00005 -0.00007 -0.00001 0.00842 D32 3.13568 0.00034 0.00002 -0.00001 0.00001 3.13569 D33 -3.12945 -0.00007 0.00004 -0.00009 -0.00005 -3.12950 D34 -0.00219 0.00007 -0.00000 -0.00003 -0.00003 -0.00223 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-6.364562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4105 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3995 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4985 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3947 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0881 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3938 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2135 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1139 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7383 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0059 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8248 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9235 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7169 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.4615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4686 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.6463 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.8843 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.5177 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 122.0233 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.0192 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6445 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.4524 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.9028 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.2815 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1398 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5787 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0811 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1787 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7399 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5391 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9206 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5353 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1827 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 115.375 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 120.149 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -58.6241 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.0463 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.6371 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.6925 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -178.7676 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.9028 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.6699 -DE/DX = -0.0009 ! ! D8 D(1,2,3,12) -5.5084 -DE/DX = 0.0013 ! ! D9 D(7,2,3,4) 2.651 -DE/DX = -0.001 ! ! D10 D(7,2,3,12) 174.8124 -DE/DX = 0.0012 ! ! D11 D(1,2,7,6) 178.0773 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -1.106 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.2408 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.5759 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.3354 -DE/DX = 0.001 ! ! D16 D(2,3,4,11) 178.8675 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -173.8776 -DE/DX = -0.0011 ! ! D18 D(12,3,4,11) 6.3253 -DE/DX = -0.0012 ! ! D19 D(2,3,12,13) -58.4214 -DE/DX = 0.0059 ! ! D20 D(2,3,12,14) 127.8128 -DE/DX = -0.001 ! ! D21 D(4,3,12,13) 114.0001 -DE/DX = 0.008 ! ! D22 D(4,3,12,14) -59.7658 -DE/DX = 0.0011 ! ! D23 D(3,4,5,6) -0.4812 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.6369 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 179.3151 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.5669 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.9105 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.3034 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.208 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.5781 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.4829 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) 179.6613 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.3041 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) -0.1258 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01124694 RMS(Int)= 0.00772818 Iteration 2 RMS(Cart)= 0.00023455 RMS(Int)= 0.00772390 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00772390 Iteration 1 RMS(Cart)= 0.00478301 RMS(Int)= 0.00327641 Iteration 2 RMS(Cart)= 0.00203150 RMS(Int)= 0.00365453 Iteration 3 RMS(Cart)= 0.00086200 RMS(Int)= 0.00400640 Iteration 4 RMS(Cart)= 0.00036565 RMS(Int)= 0.00418084 Iteration 5 RMS(Cart)= 0.00015509 RMS(Int)= 0.00425868 Iteration 6 RMS(Cart)= 0.00006578 RMS(Int)= 0.00429235 Iteration 7 RMS(Cart)= 0.00002790 RMS(Int)= 0.00430674 Iteration 8 RMS(Cart)= 0.00001183 RMS(Int)= 0.00431286 Iteration 9 RMS(Cart)= 0.00000502 RMS(Int)= 0.00431546 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00431656 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021638 -0.157648 0.005941 2 6 0 -0.013335 -0.039760 1.512941 3 6 0 1.167880 0.113240 2.267868 4 6 0 1.118322 0.186209 3.664317 5 6 0 -0.102839 0.121172 4.334929 6 6 0 -1.279758 -0.001410 3.597651 7 6 0 -1.229075 -0.073935 2.203483 8 1 0 -2.152700 -0.170793 1.637719 9 1 0 -2.240132 -0.041114 4.104738 10 1 0 -0.132726 0.169347 5.419734 11 1 0 2.042430 0.296190 4.228163 12 6 0 2.526011 0.067717 1.636181 13 8 0 2.925497 -0.842036 0.939068 14 1 0 3.187293 0.936036 1.858853 15 1 0 0.491918 0.717632 -0.459308 16 1 0 0.599644 -1.033194 -0.305777 17 1 0 -0.989940 -0.247652 -0.400718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512008 0.000000 3 C 2.550209 1.410174 0.000000 4 C 3.834667 2.441338 1.399232 0.000000 5 C 4.339744 2.827990 2.426423 1.394699 0.000000 6 C 3.823405 2.439532 2.787902 2.406332 1.394182 7 C 2.529917 1.398585 2.405114 2.777046 2.418582 8 H 2.718570 2.147004 3.391757 3.864471 3.400311 9 H 4.682876 3.417022 3.874592 3.394829 2.155770 10 H 5.425856 3.914207 3.410130 2.155666 1.086286 11 H 4.702842 3.422202 2.154313 1.088115 2.155043 12 C 2.996725 2.544606 1.498540 2.471632 3.767884 13 O 3.125942 3.099954 2.401558 3.427850 4.650856 14 H 3.827636 3.363904 2.218629 2.846503 4.197609 15 H 1.097148 2.172254 2.873970 4.204649 4.867670 16 H 1.094459 2.161108 2.874169 4.185405 4.833445 17 H 1.093966 2.158487 3.450765 4.599730 4.832115 6 7 8 9 10 6 C 0.000000 7 C 1.396973 0.000000 8 H 2.152220 1.087453 0.000000 9 H 1.086753 2.153621 2.471972 0.000000 10 H 2.159821 3.406676 4.301120 2.492924 0.000000 11 H 3.394561 3.865109 4.952534 4.297598 2.483392 12 C 4.282058 3.800338 4.684788 5.368588 4.625418 13 O 5.045680 4.410124 5.169794 6.111192 5.518333 14 H 4.884339 4.543469 5.457976 5.954474 4.928510 15 H 4.484950 3.267851 3.490104 5.373110 5.937503 16 H 4.453480 3.249735 3.477976 5.338651 5.896096 17 H 4.016414 2.620921 2.348009 4.680254 5.897997 11 12 13 14 15 11 H 0.000000 12 C 2.646586 0.000000 13 O 3.590754 1.213757 0.000000 14 H 2.708088 1.113936 2.018931 0.000000 15 H 4.955208 2.991822 3.210970 3.561828 0.000000 16 H 4.940192 2.948575 2.644952 3.906330 1.760843 17 H 5.560357 4.075577 4.180785 4.894492 1.769494 16 17 16 H 0.000000 17 H 1.775632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8247389 1.4707297 1.0052431 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.6293437267 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.018986 0.013152 -0.003850 Rot= 0.999996 -0.001622 -0.001905 -0.001115 Ang= -0.31 deg. 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) = -384.879759753 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243365 -0.000383313 -0.000206728 2 6 -0.000105022 -0.000915326 -0.000419357 3 6 0.001959200 -0.005918739 -0.000354975 4 6 -0.001016204 0.005206593 0.000103248 5 6 0.000025541 0.000008527 0.000178264 6 6 0.000208617 0.000107532 -0.000077482 7 6 0.000062546 0.000126777 0.000177189 8 1 0.000016680 0.000027038 0.000011714 9 1 0.000001569 -0.000042440 0.000005277 10 1 -0.000099304 -0.000001269 0.000016337 11 1 0.000005390 -0.000065239 -0.000055589 12 6 -0.000464215 0.001412291 0.000417825 13 8 -0.001242750 0.001896386 -0.003024480 14 1 0.001038142 -0.001713751 0.003008482 15 1 0.000054416 -0.000121889 0.000067120 16 1 -0.000081049 0.000284908 0.000034507 17 1 -0.000120191 0.000091916 0.000118648 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918739 RMS 0.001389552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004412208 RMS 0.000899931 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00076 0.00982 0.01815 0.02040 0.02083 Eigenvalues --- 0.02159 0.02273 0.02354 0.02475 0.02783 Eigenvalues --- 0.04378 0.06762 0.07101 0.11829 0.14363 Eigenvalues --- 0.14994 0.15238 0.15649 0.16064 0.16084 Eigenvalues --- 0.16286 0.16818 0.21405 0.22099 0.22812 Eigenvalues --- 0.24475 0.25146 0.31481 0.32477 0.32857 Eigenvalues --- 0.33899 0.34117 0.34408 0.35183 0.35214 Eigenvalues --- 0.35273 0.35526 0.38315 0.42060 0.43701 Eigenvalues --- 0.46908 0.47814 0.48989 0.897331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.80678385D-04 EMin= 7.57955147D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02884153 RMS(Int)= 0.00148448 Iteration 2 RMS(Cart)= 0.00136798 RMS(Int)= 0.00030596 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00030596 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000566 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85728 -0.00001 0.00000 -0.00037 -0.00037 2.85692 R2 2.07331 -0.00010 0.00000 -0.00055 -0.00055 2.07276 R3 2.06823 -0.00028 0.00000 -0.00080 -0.00080 2.06743 R4 2.06730 0.00006 0.00000 0.00013 0.00013 2.06743 R5 2.66484 0.00073 0.00000 0.00252 0.00255 2.66739 R6 2.64294 0.00006 0.00000 -0.00030 -0.00031 2.64264 R7 2.64417 0.00060 0.00000 0.00159 0.00161 2.64578 R8 2.83183 -0.00082 0.00000 -0.00571 -0.00571 2.82612 R9 2.63560 -0.00010 0.00000 -0.00063 -0.00062 2.63497 R10 2.05624 -0.00003 0.00000 0.00025 0.00025 2.05649 R11 2.63462 -0.00031 0.00000 -0.00063 -0.00065 2.63397 R12 2.05278 0.00002 0.00000 -0.00007 -0.00007 2.05272 R13 2.63990 -0.00013 0.00000 -0.00007 -0.00010 2.63980 R14 2.05366 0.00000 0.00000 0.00007 0.00007 2.05374 R15 2.05499 -0.00002 0.00000 -0.00007 -0.00007 2.05492 R16 2.29367 -0.00009 0.00000 0.00061 0.00061 2.29428 R17 2.10503 -0.00012 0.00000 0.00001 0.00001 2.10504 A1 1.95020 -0.00003 0.00000 -0.00018 -0.00018 1.95001 A2 1.93741 0.00012 0.00000 -0.00086 -0.00087 1.93655 A3 1.93427 -0.00021 0.00000 -0.00106 -0.00106 1.93321 A4 1.86613 -0.00008 0.00000 -0.00125 -0.00125 1.86488 A5 1.88006 0.00010 0.00000 0.00119 0.00119 1.88126 A6 1.89300 0.00012 0.00000 0.00230 0.00230 1.89530 A7 2.12076 0.00079 0.00000 0.00219 0.00217 2.12293 A8 2.10634 -0.00058 0.00000 -0.00231 -0.00233 2.10401 A9 2.05608 -0.00021 0.00000 0.00011 0.00015 2.05623 A10 2.10629 -0.00047 0.00000 -0.00305 -0.00320 2.10309 A11 2.12962 0.00001 0.00000 0.00701 0.00672 2.13634 A12 2.04247 0.00062 0.00000 -0.00757 -0.00781 2.03466 A13 2.10418 0.00041 0.00000 0.00270 0.00275 2.10693 A14 2.08558 -0.00026 0.00000 -0.00269 -0.00272 2.08287 A15 2.09342 -0.00015 0.00000 -0.00002 -0.00004 2.09338 A16 2.08169 -0.00017 0.00000 -0.00122 -0.00122 2.08047 A17 2.09693 0.00019 0.00000 0.00113 0.00113 2.09806 A18 2.10456 -0.00002 0.00000 0.00009 0.00009 2.10465 A19 2.09636 0.00012 0.00000 0.00030 0.00027 2.09663 A20 2.09723 -0.00006 0.00000 -0.00011 -0.00010 2.09713 A21 2.08959 -0.00006 0.00000 -0.00019 -0.00018 2.08941 A22 2.12119 0.00033 0.00000 0.00077 0.00076 2.12194 A23 2.07557 -0.00017 0.00000 -0.00013 -0.00013 2.07544 A24 2.08636 -0.00017 0.00000 -0.00067 -0.00067 2.08570 A25 2.16901 0.00044 0.00000 0.00493 0.00341 2.17242 A26 2.01538 -0.00048 0.00000 -0.00623 -0.00776 2.00762 A27 2.09866 0.00004 0.00000 -0.00030 -0.00183 2.09682 D1 -1.02341 0.00003 0.00000 0.02688 0.02687 -0.99654 D2 2.11336 0.00004 0.00000 0.02386 0.02387 2.13723 D3 1.05803 -0.00001 0.00000 0.02460 0.02460 1.08263 D4 -2.08838 -0.00001 0.00000 0.02158 0.02159 -2.06679 D5 -3.12038 0.00007 0.00000 0.02622 0.02621 -3.09417 D6 0.01640 0.00008 0.00000 0.02320 0.02320 0.03960 D7 -3.11275 -0.00068 0.00000 0.01289 0.01290 -3.09984 D8 -0.07939 0.00112 0.00000 -0.02819 -0.02831 -0.10770 D9 0.03353 -0.00068 0.00000 0.01584 0.01584 0.04937 D10 3.06688 0.00112 0.00000 -0.02524 -0.02538 3.04150 D11 3.11221 0.00023 0.00000 -0.00679 -0.00685 3.10536 D12 -0.01699 0.00014 0.00000 -0.00385 -0.00388 -0.02087 D13 -0.03403 0.00024 0.00000 -0.00969 -0.00974 -0.04376 D14 3.11996 0.00014 0.00000 -0.00676 -0.00677 3.11319 D15 -0.01032 0.00072 0.00000 -0.01236 -0.01234 -0.02266 D16 3.13296 0.00062 0.00000 -0.01026 -0.01021 3.12275 D17 -3.04891 -0.00095 0.00000 0.02587 0.02570 -3.02322 D18 0.09436 -0.00105 0.00000 0.02797 0.02783 0.12219 D19 -0.94272 0.00274 0.00000 0.03943 0.03948 -0.90324 D20 2.21683 0.00259 0.00000 0.14257 0.14251 2.35933 D21 2.09439 0.00441 0.00000 0.00000 0.00001 2.09440 D22 -1.02925 0.00426 0.00000 0.10314 0.10303 -0.92621 D23 -0.01350 -0.00031 0.00000 0.00214 0.00212 -0.01138 D24 3.13182 -0.00019 0.00000 0.00216 0.00217 3.13399 D25 3.12640 -0.00022 0.00000 0.00003 -0.00003 3.12637 D26 -0.01147 -0.00010 0.00000 0.00005 0.00002 -0.01145 D27 0.01325 -0.00012 0.00000 0.00412 0.00414 0.01739 D28 -3.12853 0.00005 0.00000 0.00131 0.00133 -3.12720 D29 -3.13209 -0.00023 0.00000 0.00410 0.00409 -3.12799 D30 0.00932 -0.00007 0.00000 0.00129 0.00128 0.01060 D31 0.01104 0.00015 0.00000 -0.00021 -0.00020 0.01084 D32 3.14016 0.00025 0.00000 -0.00316 -0.00318 3.13698 D33 -3.13037 -0.00001 0.00000 0.00258 0.00260 -3.12777 D34 -0.00125 0.00008 0.00000 -0.00036 -0.00038 -0.00163 Item Value Threshold Converged? Maximum Force 0.003678 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.176179 0.001800 NO RMS Displacement 0.028780 0.001200 NO Predicted change in Energy=-4.057094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009483 -0.159282 -0.000688 2 6 0 -0.017061 -0.033421 1.505645 3 6 0 1.166316 0.141520 2.254920 4 6 0 1.119351 0.205462 3.652757 5 6 0 -0.097397 0.124799 4.328982 6 6 0 -1.275441 -0.007222 3.595791 7 6 0 -1.229254 -0.078440 2.201451 8 1 0 -2.154196 -0.185726 1.639802 9 1 0 -2.233495 -0.058001 4.106348 10 1 0 -0.123594 0.168214 5.414049 11 1 0 2.045137 0.322996 4.212564 12 6 0 2.525067 0.079289 1.633238 13 8 0 2.918810 -0.830108 0.931843 14 1 0 3.226499 0.883775 1.952083 15 1 0 0.487942 0.707796 -0.472230 16 1 0 0.577410 -1.041849 -0.309646 17 1 0 -1.005446 -0.239802 -0.401124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511815 0.000000 3 C 2.552746 1.411523 0.000000 4 C 3.835688 2.441021 1.400086 0.000000 5 C 4.340297 2.828909 2.428782 1.394369 0.000000 6 C 3.822148 2.439860 2.789665 2.404892 1.393838 7 C 2.527929 1.398422 2.406241 2.775397 2.418428 8 H 2.715403 2.146752 3.392825 3.862787 3.399785 9 H 4.680700 3.417139 3.876377 3.393631 2.155433 10 H 5.426265 3.915052 3.412430 2.156027 1.086251 11 H 4.704038 3.421564 2.153515 1.088245 2.154829 12 C 3.009118 2.547822 1.495516 2.463821 3.761174 13 O 3.127907 3.095690 2.401214 3.422547 4.642188 14 H 3.905185 3.400181 2.210658 2.791500 4.156198 15 H 1.096858 2.171731 2.866742 4.203157 4.871770 16 H 1.094038 2.160000 2.885164 4.189286 4.830456 17 H 1.094036 2.157607 3.452033 4.598584 4.830258 6 7 8 9 10 6 C 0.000000 7 C 1.396921 0.000000 8 H 2.151736 1.087418 0.000000 9 H 1.086791 2.153497 2.471124 0.000000 10 H 2.159535 3.406480 4.300414 2.492576 0.000000 11 H 3.393477 3.863594 4.950990 4.296874 2.484134 12 C 4.278196 3.800351 4.686767 5.364609 4.617126 13 O 5.036417 4.402651 5.162540 6.100809 5.508452 14 H 4.874742 4.565279 5.494836 5.944689 4.870355 15 H 4.491053 3.273453 3.498564 5.381081 5.942509 16 H 4.444766 3.240031 3.463375 5.326363 5.892058 17 H 4.012770 2.617160 2.342633 4.675303 5.895794 11 12 13 14 15 11 H 0.000000 12 C 2.634891 0.000000 13 O 3.585538 1.214080 0.000000 14 H 2.611487 1.113941 2.018157 0.000000 15 H 4.951789 2.996314 3.200889 3.661687 0.000000 16 H 4.946453 2.970710 2.658624 3.980089 1.759459 17 H 5.559579 4.087172 4.186293 4.970851 1.770086 16 17 16 H 0.000000 17 H 1.776818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8127956 1.4759616 1.0062945 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.6895342035 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.010073 0.002324 -0.007302 Rot= 0.999998 0.000573 -0.000861 -0.001745 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.880146779 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076362 0.000097365 0.000072665 2 6 0.000016920 0.000086997 -0.000002547 3 6 -0.001310925 -0.007104814 -0.002413110 4 6 0.000026722 0.006280015 -0.000296884 5 6 0.000015016 -0.000002551 0.000029968 6 6 -0.000024909 0.000019369 0.000006677 7 6 0.000035215 -0.000090423 -0.000026796 8 1 -0.000005358 -0.000015094 -0.000002696 9 1 0.000000393 0.000004533 -0.000012580 10 1 0.000011223 0.000011848 -0.000001236 11 1 -0.000020640 -0.000003846 0.000004588 12 6 0.003953716 -0.002992120 0.009190367 13 8 -0.002710389 0.003762910 -0.006458148 14 1 -0.000013137 0.000044964 -0.000052113 15 1 0.000056888 -0.000039306 0.000004069 16 1 0.000033950 -0.000045976 -0.000053582 17 1 0.000011678 -0.000013871 0.000011360 ------------------------------------------------------------------- Cartesian Forces: Max 0.009190367 RMS 0.002300326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008638467 RMS 0.001290614 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-04 DEPred=-4.06D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.1905D+00 6.0126D-01 Trust test= 9.54D-01 RLast= 2.00D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.01029 0.01818 0.02043 0.02082 Eigenvalues --- 0.02161 0.02273 0.02356 0.02475 0.02784 Eigenvalues --- 0.04481 0.06770 0.07108 0.11826 0.14331 Eigenvalues --- 0.14976 0.15203 0.15648 0.16063 0.16085 Eigenvalues --- 0.16290 0.16753 0.21414 0.22089 0.22791 Eigenvalues --- 0.24446 0.25150 0.31470 0.32477 0.32856 Eigenvalues --- 0.33901 0.34119 0.34409 0.35183 0.35214 Eigenvalues --- 0.35273 0.35526 0.38323 0.42047 0.43694 Eigenvalues --- 0.46912 0.47813 0.48983 0.897361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.07854841D-06 EMin= 7.58666076D-04 Quartic linear search produced a step of -0.01619. Iteration 1 RMS(Cart)= 0.00898441 RMS(Int)= 0.00009397 Iteration 2 RMS(Cart)= 0.00009702 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000483 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85692 -0.00003 0.00001 -0.00010 -0.00009 2.85682 R2 2.07276 -0.00001 0.00001 -0.00027 -0.00026 2.07250 R3 2.06743 0.00007 0.00001 0.00053 0.00054 2.06797 R4 2.06743 -0.00001 -0.00000 -0.00012 -0.00013 2.06730 R5 2.66739 -0.00013 -0.00004 -0.00004 -0.00008 2.66731 R6 2.64264 -0.00003 0.00000 -0.00001 -0.00001 2.64263 R7 2.64578 -0.00005 -0.00003 -0.00010 -0.00012 2.64566 R8 2.82612 -0.00003 0.00009 -0.00009 0.00001 2.82612 R9 2.63497 0.00000 0.00001 0.00002 0.00003 2.63500 R10 2.05649 -0.00002 -0.00000 -0.00007 -0.00007 2.05641 R11 2.63397 0.00009 0.00001 0.00008 0.00009 2.63407 R12 2.05272 -0.00000 0.00000 -0.00001 -0.00001 2.05271 R13 2.63980 0.00007 0.00000 -0.00001 -0.00001 2.63979 R14 2.05374 -0.00001 -0.00000 -0.00003 -0.00003 2.05371 R15 2.05492 0.00001 0.00000 0.00005 0.00005 2.05498 R16 2.29428 0.00003 -0.00001 -0.00005 -0.00006 2.29422 R17 2.10504 0.00001 -0.00000 0.00011 0.00011 2.10516 A1 1.95001 -0.00000 0.00000 0.00059 0.00059 1.95060 A2 1.93655 0.00004 0.00001 -0.00012 -0.00011 1.93644 A3 1.93321 -0.00001 0.00002 -0.00006 -0.00004 1.93316 A4 1.86488 -0.00004 0.00002 -0.00110 -0.00108 1.86380 A5 1.88126 0.00003 -0.00002 0.00091 0.00089 1.88214 A6 1.89530 -0.00002 -0.00004 -0.00024 -0.00027 1.89503 A7 2.12293 0.00001 -0.00004 0.00003 -0.00001 2.12292 A8 2.10401 0.00008 0.00004 -0.00028 -0.00024 2.10377 A9 2.05623 -0.00009 -0.00000 0.00027 0.00026 2.05649 A10 2.10309 0.00024 0.00005 -0.00030 -0.00025 2.10284 A11 2.13634 -0.00026 -0.00011 -0.00189 -0.00199 2.13436 A12 2.03466 0.00030 0.00013 0.00202 0.00215 2.03681 A13 2.10693 -0.00012 -0.00004 0.00022 0.00017 2.10711 A14 2.08287 0.00008 0.00004 0.00007 0.00012 2.08298 A15 2.09338 0.00004 0.00000 -0.00029 -0.00029 2.09309 A16 2.08047 -0.00003 0.00002 -0.00001 0.00001 2.08048 A17 2.09806 0.00000 -0.00002 -0.00024 -0.00026 2.09781 A18 2.10465 0.00003 -0.00000 0.00025 0.00024 2.10489 A19 2.09663 0.00004 -0.00000 -0.00011 -0.00012 2.09651 A20 2.09713 -0.00001 0.00000 0.00017 0.00017 2.09731 A21 2.08941 -0.00003 0.00000 -0.00006 -0.00005 2.08936 A22 2.12194 -0.00001 -0.00001 -0.00003 -0.00004 2.12191 A23 2.07544 0.00000 0.00000 0.00014 0.00015 2.07559 A24 2.08570 0.00001 0.00001 -0.00011 -0.00010 2.08560 A25 2.17242 0.00035 -0.00006 0.00033 0.00030 2.17272 A26 2.00762 0.00023 0.00013 -0.00008 0.00007 2.00768 A27 2.09682 0.00022 0.00003 -0.00018 -0.00013 2.09670 D1 -0.99654 -0.00001 -0.00044 0.02439 0.02396 -0.97258 D2 2.13723 0.00008 -0.00039 0.02687 0.02648 2.16371 D3 1.08263 -0.00004 -0.00040 0.02331 0.02291 1.10554 D4 -2.06679 0.00005 -0.00035 0.02578 0.02543 -2.04135 D5 -3.09417 -0.00004 -0.00042 0.02289 0.02246 -3.07170 D6 0.03960 0.00005 -0.00038 0.02536 0.02499 0.06459 D7 -3.09984 -0.00097 -0.00021 0.00196 0.00175 -3.09809 D8 -0.10770 0.00138 0.00046 0.00074 0.00120 -0.10651 D9 0.04937 -0.00106 -0.00026 -0.00044 -0.00070 0.04867 D10 3.04150 0.00129 0.00041 -0.00167 -0.00126 3.04025 D11 3.10536 0.00036 0.00011 -0.00136 -0.00125 3.10411 D12 -0.02087 0.00019 0.00006 -0.00191 -0.00185 -0.02272 D13 -0.04376 0.00045 0.00016 0.00102 0.00118 -0.04259 D14 3.11319 0.00028 0.00011 0.00047 0.00058 3.11377 D15 -0.02266 0.00106 0.00020 -0.00048 -0.00028 -0.02294 D16 3.12275 0.00090 0.00017 -0.00006 0.00011 3.12286 D17 -3.02322 -0.00111 -0.00042 0.00099 0.00058 -3.02264 D18 0.12219 -0.00127 -0.00045 0.00141 0.00096 0.12316 D19 -0.90324 0.00638 -0.00064 0.00135 0.00071 -0.90253 D20 2.35933 -0.00119 -0.00231 0.00073 -0.00158 2.35776 D21 2.09440 0.00864 -0.00000 0.00000 -0.00000 2.09440 D22 -0.92621 0.00108 -0.00167 -0.00062 -0.00229 -0.92850 D23 -0.01138 -0.00040 -0.00003 0.00084 0.00081 -0.01057 D24 3.13399 -0.00027 -0.00004 0.00068 0.00064 3.13463 D25 3.12637 -0.00024 0.00000 0.00042 0.00042 3.12679 D26 -0.01145 -0.00012 -0.00000 0.00025 0.00025 -0.01120 D27 0.01739 -0.00022 -0.00007 -0.00027 -0.00034 0.01705 D28 -3.12720 0.00006 -0.00002 -0.00016 -0.00018 -3.12738 D29 -3.12799 -0.00035 -0.00007 -0.00010 -0.00017 -3.12816 D30 0.01060 -0.00006 -0.00002 0.00001 -0.00001 0.01059 D31 0.01084 0.00019 0.00000 -0.00068 -0.00068 0.01016 D32 3.13698 0.00036 0.00005 -0.00013 -0.00007 3.13691 D33 -3.12777 -0.00009 -0.00004 -0.00080 -0.00084 -3.12861 D34 -0.00163 0.00008 0.00001 -0.00024 -0.00024 -0.00186 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.041460 0.001800 NO RMS Displacement 0.008985 0.001200 NO Predicted change in Energy=-2.015497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010417 -0.159798 0.000169 2 6 0 -0.016636 -0.032579 1.506329 3 6 0 1.166398 0.143681 2.255759 4 6 0 1.118902 0.206733 3.653552 5 6 0 -0.097866 0.124223 4.329551 6 6 0 -1.275600 -0.009770 3.596127 7 6 0 -1.228905 -0.080674 2.201791 8 1 0 -2.153576 -0.189581 1.639953 9 1 0 -2.233727 -0.062186 4.106345 10 1 0 -0.124060 0.167603 5.414615 11 1 0 2.044230 0.325409 4.213802 12 6 0 2.524069 0.082590 1.631598 13 8 0 2.917348 -0.825936 0.928872 14 1 0 3.224993 0.888582 1.947957 15 1 0 0.509881 0.695272 -0.471197 16 1 0 0.559377 -1.055225 -0.307071 17 1 0 -1.005115 -0.218344 -0.402369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511766 0.000000 3 C 2.552661 1.411482 0.000000 4 C 3.835400 2.440754 1.400021 0.000000 5 C 4.340039 2.828739 2.428859 1.394384 0.000000 6 C 3.821945 2.439829 2.789891 2.404956 1.393888 7 C 2.527711 1.398420 2.406393 2.775322 2.418387 8 H 2.715262 2.146863 3.393009 3.862740 3.399758 9 H 4.680426 3.417082 3.876584 3.393739 2.155568 10 H 5.426002 3.914883 3.412364 2.155882 1.086247 11 H 4.703884 3.421364 2.153497 1.088207 2.154634 12 C 3.006453 2.546397 1.495519 2.465401 3.762343 13 O 3.123536 3.093725 2.401377 3.424134 4.643160 14 H 3.902112 3.398783 2.210753 2.794564 4.159041 15 H 1.096720 2.172003 2.858593 4.197991 4.872641 16 H 1.094323 2.160096 2.893777 4.194299 4.829216 17 H 1.093969 2.157482 3.451401 4.598112 4.830271 6 7 8 9 10 6 C 0.000000 7 C 1.396918 0.000000 8 H 2.151695 1.087447 0.000000 9 H 1.086774 2.153447 2.470980 0.000000 10 H 2.159723 3.406547 4.300534 2.493004 0.000000 11 H 3.393396 3.863483 4.950908 4.296824 2.483613 12 C 4.278480 3.799551 4.685564 5.364882 4.618553 13 O 5.035990 4.400813 5.159928 6.100265 5.509916 14 H 4.876355 4.565205 5.494207 5.946446 4.873774 15 H 4.497571 3.281819 3.511969 5.390270 5.943323 16 H 4.437913 3.231423 3.449690 5.316559 5.890677 17 H 4.013058 2.617381 2.343260 4.675722 5.895974 11 12 13 14 15 11 H 0.000000 12 C 2.637610 0.000000 13 O 3.588690 1.214048 0.000000 14 H 2.616375 1.114002 2.018106 0.000000 15 H 4.943707 2.975580 3.173352 3.641635 0.000000 16 H 4.954718 2.985477 2.672107 3.996129 1.758871 17 H 5.559065 4.084448 4.186536 4.964184 1.770492 16 17 16 H 0.000000 17 H 1.776819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8155788 1.4756291 1.0065011 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7139767671 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001628 0.001035 0.000140 Rot= 1.000000 -0.000118 -0.000142 -0.000471 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.880149048 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041634 0.000037818 0.000035796 2 6 -0.000030208 -0.000040974 -0.000008429 3 6 -0.001426081 -0.007284802 -0.002577696 4 6 0.000129040 0.006320286 -0.000250844 5 6 0.000016759 -0.000010093 -0.000022082 6 6 0.000021958 0.000007264 0.000000955 7 6 -0.000002984 0.000006976 -0.000012120 8 1 0.000013902 0.000002757 -0.000006068 9 1 -0.000001183 -0.000002458 0.000005336 10 1 -0.000011256 0.000006120 -0.000002033 11 1 0.000016875 -0.000006368 0.000003355 12 6 0.004095031 -0.002694818 0.009266159 13 8 -0.002809397 0.003694211 -0.006392981 14 1 -0.000003108 -0.000006867 -0.000004978 15 1 -0.000000982 -0.000020877 -0.000000385 16 1 -0.000026722 0.000010160 -0.000008191 17 1 -0.000023278 -0.000018336 -0.000025795 ------------------------------------------------------------------- Cartesian Forces: Max 0.009266159 RMS 0.002318247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008594250 RMS 0.001283060 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 21 out of 61 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 DE= -2.27D-06 DEPred=-2.02D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 1.1905D+00 1.8034D-01 Trust test= 1.13D+00 RLast= 6.01D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00060 0.01031 0.01816 0.02044 0.02079 Eigenvalues --- 0.02164 0.02280 0.02374 0.02476 0.02784 Eigenvalues --- 0.04521 0.06746 0.07123 0.11908 0.14290 Eigenvalues --- 0.14860 0.15399 0.15644 0.16046 0.16103 Eigenvalues --- 0.16243 0.17005 0.22004 0.22192 0.22967 Eigenvalues --- 0.24411 0.25211 0.31374 0.32497 0.32871 Eigenvalues --- 0.33913 0.34159 0.34503 0.35184 0.35216 Eigenvalues --- 0.35273 0.35552 0.38873 0.42084 0.43692 Eigenvalues --- 0.46994 0.47783 0.49082 0.897121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.67979951D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24074 -0.24074 Iteration 1 RMS(Cart)= 0.00217875 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85682 -0.00000 -0.00002 -0.00001 -0.00003 2.85679 R2 2.07250 -0.00002 -0.00006 -0.00005 -0.00011 2.07239 R3 2.06797 -0.00002 0.00013 -0.00009 0.00004 2.06801 R4 2.06730 0.00003 -0.00003 0.00011 0.00008 2.06738 R5 2.66731 -0.00004 -0.00002 0.00003 0.00001 2.66732 R6 2.64263 -0.00003 -0.00000 -0.00002 -0.00002 2.64261 R7 2.64566 -0.00005 -0.00003 0.00008 0.00005 2.64570 R8 2.82612 -0.00007 0.00000 -0.00020 -0.00019 2.82593 R9 2.63500 -0.00002 0.00001 -0.00007 -0.00006 2.63494 R10 2.05641 0.00002 -0.00002 0.00005 0.00003 2.05645 R11 2.63407 0.00006 0.00002 -0.00002 0.00001 2.63407 R12 2.05271 -0.00000 -0.00000 -0.00000 -0.00000 2.05270 R13 2.63979 0.00007 -0.00000 -0.00004 -0.00004 2.63975 R14 2.05371 0.00000 -0.00001 0.00002 0.00001 2.05372 R15 2.05498 -0.00001 0.00001 -0.00004 -0.00002 2.05495 R16 2.29422 0.00003 -0.00001 0.00006 0.00005 2.29426 R17 2.10516 -0.00001 0.00003 -0.00007 -0.00005 2.10511 A1 1.95060 0.00001 0.00014 0.00012 0.00026 1.95086 A2 1.93644 0.00001 -0.00003 0.00002 -0.00001 1.93643 A3 1.93316 0.00002 -0.00001 0.00010 0.00008 1.93325 A4 1.86380 -0.00001 -0.00026 0.00002 -0.00024 1.86356 A5 1.88214 -0.00000 0.00021 -0.00002 0.00019 1.88233 A6 1.89503 -0.00003 -0.00007 -0.00024 -0.00031 1.89472 A7 2.12292 0.00009 -0.00000 0.00009 0.00009 2.12301 A8 2.10377 0.00006 -0.00006 -0.00005 -0.00011 2.10366 A9 2.05649 -0.00015 0.00006 -0.00004 0.00002 2.05651 A10 2.10284 0.00030 -0.00006 0.00006 -0.00000 2.10284 A11 2.13436 -0.00002 -0.00048 0.00030 -0.00018 2.13417 A12 2.03681 0.00000 0.00052 -0.00034 0.00018 2.03699 A13 2.10711 -0.00016 0.00004 -0.00008 -0.00004 2.10707 A14 2.08298 0.00008 0.00003 -0.00004 -0.00001 2.08297 A15 2.09309 0.00009 -0.00007 0.00012 0.00005 2.09314 A16 2.08048 -0.00001 0.00000 0.00003 0.00003 2.08051 A17 2.09781 0.00002 -0.00006 0.00010 0.00004 2.09785 A18 2.10489 -0.00001 0.00006 -0.00013 -0.00007 2.10482 A19 2.09651 0.00007 -0.00003 0.00005 0.00002 2.09654 A20 2.09731 -0.00004 0.00004 -0.00009 -0.00005 2.09726 A21 2.08936 -0.00003 -0.00001 0.00004 0.00002 2.08938 A22 2.12191 -0.00001 -0.00001 -0.00003 -0.00003 2.12187 A23 2.07559 -0.00001 0.00004 -0.00009 -0.00006 2.07553 A24 2.08560 0.00002 -0.00002 0.00012 0.00009 2.08569 A25 2.17272 0.00016 0.00007 -0.00050 -0.00043 2.17229 A26 2.00768 0.00030 0.00002 0.00032 0.00033 2.00802 A27 2.09670 0.00030 -0.00003 0.00015 0.00012 2.09681 D1 -0.97258 -0.00003 0.00577 0.00028 0.00605 -0.96653 D2 2.16371 0.00004 0.00637 -0.00018 0.00620 2.16991 D3 1.10554 -0.00003 0.00552 0.00040 0.00591 1.11145 D4 -2.04135 0.00004 0.00612 -0.00006 0.00606 -2.03529 D5 -3.07170 -0.00004 0.00541 0.00017 0.00558 -3.06613 D6 0.06459 0.00003 0.00602 -0.00029 0.00572 0.07031 D7 -3.09809 -0.00097 0.00042 -0.00012 0.00030 -3.09779 D8 -0.10651 0.00137 0.00029 -0.00005 0.00024 -0.10627 D9 0.04867 -0.00103 -0.00017 0.00033 0.00016 0.04882 D10 3.04025 0.00130 -0.00030 0.00040 0.00010 3.04034 D11 3.10411 0.00035 -0.00030 0.00005 -0.00025 3.10385 D12 -0.02272 0.00019 -0.00045 0.00014 -0.00031 -0.02303 D13 -0.04259 0.00041 0.00028 -0.00040 -0.00011 -0.04270 D14 3.11377 0.00026 0.00014 -0.00030 -0.00017 3.11361 D15 -0.02294 0.00106 -0.00007 -0.00002 -0.00009 -0.02303 D16 3.12286 0.00090 0.00003 -0.00017 -0.00015 3.12271 D17 -3.02264 -0.00115 0.00014 -0.00014 -0.00000 -3.02265 D18 0.12316 -0.00131 0.00023 -0.00030 -0.00006 0.12310 D19 -0.90253 0.00631 0.00017 -0.00009 0.00007 -0.90246 D20 2.35776 -0.00113 -0.00038 0.00029 -0.00009 2.35767 D21 2.09440 0.00859 -0.00000 0.00000 0.00000 2.09440 D22 -0.92850 0.00115 -0.00055 0.00039 -0.00016 -0.92866 D23 -0.01057 -0.00042 0.00020 -0.00022 -0.00003 -0.01059 D24 3.13463 -0.00028 0.00015 0.00002 0.00018 3.13480 D25 3.12679 -0.00026 0.00010 -0.00007 0.00003 3.12683 D26 -0.01120 -0.00012 0.00006 0.00017 0.00023 -0.01096 D27 0.01705 -0.00021 -0.00008 0.00015 0.00007 0.01712 D28 -3.12738 0.00007 -0.00004 0.00014 0.00010 -3.12728 D29 -3.12816 -0.00035 -0.00004 -0.00009 -0.00013 -3.12829 D30 0.01059 -0.00007 -0.00000 -0.00010 -0.00011 0.01049 D31 0.01016 0.00022 -0.00016 0.00016 -0.00000 0.01016 D32 3.13691 0.00037 -0.00002 0.00007 0.00005 3.13696 D33 -3.12861 -0.00007 -0.00020 0.00018 -0.00003 -3.12863 D34 -0.00186 0.00008 -0.00006 0.00008 0.00003 -0.00184 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009632 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-1.373925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010478 -0.159993 0.000283 2 6 0 -0.016533 -0.032571 1.506411 3 6 0 1.166421 0.144177 2.255861 4 6 0 1.118890 0.207039 3.653688 5 6 0 -0.097846 0.123963 4.329606 6 6 0 -1.275521 -0.010376 3.596143 7 6 0 -1.228802 -0.081147 2.201822 8 1 0 -2.153377 -0.190277 1.639891 9 1 0 -2.233626 -0.063141 4.106380 10 1 0 -0.124165 0.167354 5.414664 11 1 0 2.044192 0.325959 4.213961 12 6 0 2.523915 0.083701 1.631504 13 8 0 2.916977 -0.824843 0.928638 14 1 0 3.224770 0.889861 1.947498 15 1 0 0.514954 0.692036 -0.471114 16 1 0 0.554588 -1.058496 -0.306679 17 1 0 -1.005183 -0.213247 -0.402775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511750 0.000000 3 C 2.552716 1.411487 0.000000 4 C 3.835448 2.440778 1.400047 0.000000 5 C 4.339977 2.828700 2.428826 1.394351 0.000000 6 C 3.821831 2.439779 2.789861 2.404951 1.393891 7 C 2.527609 1.398411 2.406405 2.775361 2.418387 8 H 2.715051 2.146809 3.392983 3.862767 3.399782 9 H 4.680322 3.417056 3.876560 3.393713 2.155549 10 H 5.425939 3.914843 3.412358 2.155875 1.086245 11 H 4.703959 3.421397 2.153528 1.088224 2.154648 12 C 3.006266 2.546182 1.495416 2.465468 3.762314 13 O 3.122756 3.093056 2.401035 3.424003 4.642841 14 H 3.901989 3.398747 2.210868 2.795006 4.159425 15 H 1.096661 2.172128 2.856738 4.196898 4.872899 16 H 1.094343 2.160091 2.896096 4.195774 4.828976 17 H 1.094011 2.157560 3.451371 4.598176 4.830362 6 7 8 9 10 6 C 0.000000 7 C 1.396897 0.000000 8 H 2.151724 1.087435 0.000000 9 H 1.086780 2.153447 2.471067 0.000000 10 H 2.159682 3.406513 4.300525 2.492902 0.000000 11 H 3.393423 3.863539 4.950952 4.296825 2.483671 12 C 4.278361 3.799385 4.685317 5.364771 4.618617 13 O 5.035472 4.400178 5.159171 6.099749 5.509758 14 H 4.876585 4.565287 5.494159 5.946686 4.874282 15 H 4.499085 3.283761 3.514941 5.392442 5.943580 16 H 4.436200 3.229283 3.446158 5.314128 5.890431 17 H 4.013177 2.617515 2.343366 4.675905 5.896071 11 12 13 14 15 11 H 0.000000 12 C 2.637784 0.000000 13 O 3.588794 1.214072 0.000000 14 H 2.616983 1.113977 2.018174 0.000000 15 H 4.941913 2.971027 3.167008 3.637571 0.000000 16 H 4.956997 2.989886 2.676095 4.000910 1.758685 17 H 5.559109 4.084239 4.186890 4.963178 1.770600 16 17 16 H 0.000000 17 H 1.776672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8157803 1.4757907 1.0066063 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7237934403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000257 0.000173 0.000071 Rot= 1.000000 -0.000021 -0.000022 -0.000128 Ang= -0.02 deg. 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) = -384.880149207 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024684 0.000009150 0.000011516 2 6 -0.000020122 -0.000017461 -0.000013214 3 6 -0.001462387 -0.007262913 -0.002538006 4 6 0.000151140 0.006317644 -0.000274113 5 6 -0.000001218 -0.000001815 -0.000006602 6 6 0.000008111 0.000001460 0.000011894 7 6 0.000003126 0.000005722 -0.000010954 8 1 0.000002408 0.000002331 -0.000002196 9 1 0.000000539 -0.000000992 0.000001449 10 1 -0.000005994 0.000000175 0.000000534 11 1 0.000004662 -0.000000926 -0.000001691 12 6 0.004098103 -0.002769173 0.009214216 13 8 -0.002780600 0.003727654 -0.006385632 14 1 -0.000001180 -0.000002407 0.000001313 15 1 -0.000005244 -0.000002796 0.000000002 16 1 -0.000009524 -0.000000541 -0.000000928 17 1 -0.000006505 -0.000005112 -0.000007587 ------------------------------------------------------------------- Cartesian Forces: Max 0.009214216 RMS 0.002314113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008597582 RMS 0.001283434 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 21 out of 61 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= -1.58D-07 DEPred=-1.37D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.46D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00059 0.01027 0.01822 0.02040 0.02087 Eigenvalues --- 0.02162 0.02271 0.02358 0.02476 0.02784 Eigenvalues --- 0.04514 0.06793 0.07026 0.11835 0.14201 Eigenvalues --- 0.14661 0.15406 0.15632 0.15982 0.16083 Eigenvalues --- 0.16215 0.17024 0.21584 0.22134 0.22853 Eigenvalues --- 0.24432 0.25258 0.30690 0.32472 0.32866 Eigenvalues --- 0.33912 0.34146 0.34330 0.35185 0.35216 Eigenvalues --- 0.35273 0.35550 0.37618 0.42104 0.43693 Eigenvalues --- 0.46941 0.47695 0.48996 0.896531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37889435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30253 -0.34175 0.03921 Iteration 1 RMS(Cart)= 0.00033298 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85679 -0.00000 -0.00001 -0.00001 -0.00002 2.85677 R2 2.07239 -0.00000 -0.00002 -0.00000 -0.00003 2.07236 R3 2.06801 -0.00000 -0.00001 0.00001 -0.00000 2.06801 R4 2.06738 0.00001 0.00003 0.00000 0.00003 2.06741 R5 2.66732 -0.00005 0.00001 0.00003 0.00004 2.66736 R6 2.64261 -0.00001 -0.00000 -0.00001 -0.00001 2.64260 R7 2.64570 -0.00006 0.00002 -0.00001 0.00001 2.64571 R8 2.82593 -0.00003 -0.00006 -0.00003 -0.00009 2.82584 R9 2.63494 0.00000 -0.00002 0.00002 -0.00000 2.63494 R10 2.05645 0.00000 0.00001 -0.00001 0.00001 2.05645 R11 2.63407 0.00006 -0.00000 -0.00002 -0.00002 2.63405 R12 2.05270 0.00000 -0.00000 0.00000 0.00000 2.05271 R13 2.63975 0.00007 -0.00001 0.00003 0.00002 2.63977 R14 2.05372 0.00000 0.00000 -0.00000 0.00000 2.05372 R15 2.05495 -0.00000 -0.00001 0.00000 -0.00000 2.05495 R16 2.29426 0.00001 0.00002 0.00000 0.00002 2.29428 R17 2.10511 -0.00000 -0.00002 0.00000 -0.00002 2.10510 A1 1.95086 0.00000 0.00006 0.00001 0.00007 1.95093 A2 1.93643 0.00000 0.00000 0.00001 0.00001 1.93644 A3 1.93325 0.00000 0.00003 -0.00003 0.00000 1.93325 A4 1.86356 0.00000 -0.00003 0.00005 0.00002 1.86359 A5 1.88233 -0.00000 0.00002 -0.00002 0.00000 1.88233 A6 1.89472 -0.00001 -0.00008 -0.00003 -0.00011 1.89460 A7 2.12301 0.00007 0.00003 -0.00002 0.00001 2.12302 A8 2.10366 0.00007 -0.00002 0.00003 0.00000 2.10366 A9 2.05651 -0.00015 -0.00000 -0.00001 -0.00001 2.05650 A10 2.10284 0.00030 0.00001 0.00001 0.00001 2.10285 A11 2.13417 -0.00002 0.00002 -0.00008 -0.00006 2.13411 A12 2.03699 0.00000 -0.00003 0.00008 0.00005 2.03703 A13 2.10707 -0.00015 -0.00002 0.00000 -0.00002 2.10705 A14 2.08297 0.00007 -0.00001 -0.00002 -0.00003 2.08294 A15 2.09314 0.00008 0.00003 0.00002 0.00005 2.09318 A16 2.08051 -0.00002 0.00001 -0.00000 0.00001 2.08051 A17 2.09785 0.00001 0.00002 0.00002 0.00004 2.09789 A18 2.10482 0.00000 -0.00003 -0.00001 -0.00004 2.10478 A19 2.09654 0.00006 0.00001 0.00000 0.00002 2.09655 A20 2.09726 -0.00003 -0.00002 0.00000 -0.00002 2.09724 A21 2.08938 -0.00003 0.00001 -0.00000 0.00000 2.08939 A22 2.12187 -0.00001 -0.00001 -0.00000 -0.00001 2.12186 A23 2.07553 -0.00000 -0.00002 0.00001 -0.00001 2.07552 A24 2.08569 0.00001 0.00003 -0.00001 0.00002 2.08572 A25 2.17229 0.00023 -0.00014 0.00002 -0.00012 2.17217 A26 2.00802 0.00027 0.00010 -0.00002 0.00007 2.00809 A27 2.09681 0.00027 0.00004 0.00000 0.00004 2.09686 D1 -0.96653 -0.00004 0.00089 -0.00004 0.00085 -0.96569 D2 2.16991 0.00004 0.00084 -0.00004 0.00079 2.17070 D3 1.11145 -0.00003 0.00089 0.00004 0.00093 1.11238 D4 -2.03529 0.00004 0.00084 0.00004 0.00088 -2.03441 D5 -3.06613 -0.00004 0.00081 -0.00001 0.00080 -3.06533 D6 0.07031 0.00004 0.00075 -0.00001 0.00074 0.07106 D7 -3.09779 -0.00096 0.00002 0.00008 0.00010 -3.09768 D8 -0.10627 0.00137 0.00003 0.00009 0.00011 -0.10615 D9 0.04882 -0.00104 0.00008 0.00008 0.00016 0.04898 D10 3.04034 0.00130 0.00008 0.00009 0.00016 3.04051 D11 3.10385 0.00034 -0.00003 -0.00009 -0.00012 3.10374 D12 -0.02303 0.00019 -0.00002 -0.00006 -0.00008 -0.02311 D13 -0.04270 0.00041 -0.00008 -0.00009 -0.00017 -0.04287 D14 3.11361 0.00026 -0.00007 -0.00006 -0.00014 3.11347 D15 -0.02303 0.00106 -0.00002 -0.00002 -0.00004 -0.02308 D16 3.12271 0.00091 -0.00005 -0.00002 -0.00007 3.12263 D17 -3.02265 -0.00115 -0.00002 -0.00002 -0.00004 -3.02268 D18 0.12310 -0.00130 -0.00006 -0.00002 -0.00007 0.12302 D19 -0.90246 0.00632 -0.00001 0.00001 -0.00000 -0.90246 D20 2.35767 -0.00112 0.00004 -0.00002 0.00001 2.35769 D21 2.09440 0.00860 0.00000 0.00000 0.00000 2.09440 D22 -0.92866 0.00115 0.00004 -0.00002 0.00002 -0.92864 D23 -0.01059 -0.00042 -0.00004 -0.00003 -0.00007 -0.01066 D24 3.13480 -0.00029 0.00003 -0.00004 -0.00001 3.13479 D25 3.12683 -0.00026 -0.00001 -0.00003 -0.00004 3.12679 D26 -0.01096 -0.00013 0.00006 -0.00004 0.00002 -0.01094 D27 0.01712 -0.00022 0.00004 0.00002 0.00006 0.01718 D28 -3.12728 0.00007 0.00004 0.00001 0.00005 -3.12724 D29 -3.12829 -0.00035 -0.00003 0.00003 -0.00000 -3.12829 D30 0.01049 -0.00006 -0.00003 0.00002 -0.00001 0.01048 D31 0.01016 0.00022 0.00003 0.00004 0.00006 0.01023 D32 3.13696 0.00037 0.00002 0.00001 0.00003 3.13699 D33 -3.12863 -0.00007 0.00003 0.00005 0.00007 -3.12856 D34 -0.00184 0.00008 0.00002 0.00002 0.00004 -0.00180 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-2.118031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4115 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3984 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4954 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2141 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7762 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9494 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.767 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.7744 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.8496 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5593 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6394 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.5306 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.8294 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4837 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.2791 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.7107 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7261 -DE/DX = -0.0002 ! ! A14 A(3,4,11) 119.3455 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.928 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.2044 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1979 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5974 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1227 -DE/DX = 0.0001 ! ! A20 A(5,6,9) 120.1642 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7129 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5742 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9191 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5014 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.4628 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 115.0508 -DE/DX = 0.0003 ! ! A27 A(13,12,14) 120.1386 -DE/DX = 0.0003 ! ! D1 D(15,1,2,3) -55.3783 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 124.3266 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 63.6815 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -116.6136 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -175.6763 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 4.0286 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.49 -DE/DX = -0.001 ! ! D8 D(1,2,3,12) -6.0886 -DE/DX = 0.0014 ! ! D9 D(7,2,3,4) 2.7974 -DE/DX = -0.001 ! ! D10 D(7,2,3,12) 174.1989 -DE/DX = 0.0013 ! ! D11 D(1,2,7,6) 177.8377 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -1.3193 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.4464 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.3966 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -1.3198 -DE/DX = 0.0011 ! ! D16 D(2,3,4,11) 178.9179 -DE/DX = 0.0009 ! ! D17 D(12,3,4,5) -173.1848 -DE/DX = -0.0011 ! ! D18 D(12,3,4,11) 7.0529 -DE/DX = -0.0013 ! ! D19 D(2,3,12,13) -51.7069 -DE/DX = 0.0063 ! ! D20 D(2,3,12,14) 135.0846 -DE/DX = -0.0011 ! ! D21 D(4,3,12,13) 120.0001 -DE/DX = 0.0086 ! ! D22 D(4,3,12,14) -53.2084 -DE/DX = 0.0012 ! ! D23 D(3,4,5,6) -0.607 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.611 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 179.154 -DE/DX = -0.0003 ! ! D26 D(11,4,5,10) -0.6281 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.9809 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.1802 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.238 -DE/DX = -0.0004 ! ! D30 D(10,5,6,9) 0.601 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.5823 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) 179.7345 -DE/DX = 0.0004 ! ! D33 D(9,6,7,2) -179.2574 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) -0.1052 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127643 RMS(Int)= 0.00772876 Iteration 2 RMS(Cart)= 0.00023731 RMS(Int)= 0.00772441 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00772441 Iteration 1 RMS(Cart)= 0.00479326 RMS(Int)= 0.00327678 Iteration 2 RMS(Cart)= 0.00203551 RMS(Int)= 0.00365492 Iteration 3 RMS(Cart)= 0.00086363 RMS(Int)= 0.00400683 Iteration 4 RMS(Cart)= 0.00036633 RMS(Int)= 0.00418130 Iteration 5 RMS(Cart)= 0.00015537 RMS(Int)= 0.00425916 Iteration 6 RMS(Cart)= 0.00006590 RMS(Int)= 0.00429283 Iteration 7 RMS(Cart)= 0.00002795 RMS(Int)= 0.00430722 Iteration 8 RMS(Cart)= 0.00001185 RMS(Int)= 0.00431334 Iteration 9 RMS(Cart)= 0.00000503 RMS(Int)= 0.00431594 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00431705 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017011 -0.167255 0.003610 2 6 0 -0.013545 -0.041051 1.509763 3 6 0 1.167544 0.125869 2.263694 4 6 0 1.118143 0.202097 3.660428 5 6 0 -0.100749 0.126617 4.333382 6 6 0 -1.277062 -0.007181 3.596917 7 6 0 -1.227608 -0.081889 2.202513 8 1 0 -2.151540 -0.186272 1.638628 9 1 0 -2.236743 -0.053198 4.104844 10 1 0 -0.130190 0.176954 5.418064 11 1 0 2.042520 0.323514 4.221698 12 6 0 2.526064 0.076589 1.640689 13 8 0 2.897136 -0.779992 0.864032 14 1 0 3.222518 0.885962 1.958174 15 1 0 0.529755 0.681084 -0.465489 16 1 0 0.554710 -1.069870 -0.302585 17 1 0 -0.997835 -0.211980 -0.402579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511740 0.000000 3 C 2.552965 1.411115 0.000000 4 C 3.836826 2.442376 1.399685 0.000000 5 C 4.341331 2.829937 2.427380 1.394368 0.000000 6 C 3.822578 2.440048 2.787702 2.405169 1.394272 7 C 2.528150 1.398399 2.404924 2.776457 2.419481 8 H 2.715927 2.146792 3.391821 3.863849 3.400785 9 H 4.681083 3.417192 3.874412 3.393810 2.155698 10 H 5.427381 3.916114 3.411271 2.155980 1.086248 11 H 4.704872 3.422705 2.153701 1.088228 2.155191 12 C 3.005801 2.545702 1.495374 2.465227 3.762081 13 O 3.067719 3.071656 2.402317 3.456754 4.673933 14 H 3.899341 3.395958 2.212239 2.791726 4.154795 15 H 1.096649 2.172159 2.857180 4.195094 4.871769 16 H 1.094344 2.160090 2.896747 4.200099 4.832535 17 H 1.094030 2.157567 3.451379 4.599658 4.832054 6 7 8 9 10 6 C 0.000000 7 C 1.397279 0.000000 8 H 2.152133 1.087433 0.000000 9 H 1.086782 2.153611 2.471272 0.000000 10 H 2.160046 3.407505 4.301386 2.493007 0.000000 11 H 3.394015 3.864609 4.951997 4.297402 2.484641 12 C 4.277571 3.798792 4.684984 5.364070 4.618909 13 O 5.048745 4.392311 5.142143 6.114558 5.551545 14 H 4.871283 4.560708 5.489288 5.940854 4.869721 15 H 4.499048 3.284614 3.516953 5.392646 5.941874 16 H 4.437433 3.229285 3.445699 5.315192 5.894869 17 H 4.014459 2.618440 2.344830 4.677283 5.897793 11 12 13 14 15 11 H 0.000000 12 C 2.637499 0.000000 13 O 3.636209 1.214339 0.000000 14 H 2.613864 1.113970 2.019510 0.000000 15 H 4.938222 2.964228 3.083320 3.628648 0.000000 16 H 4.962281 2.996150 2.632866 4.006682 1.758693 17 H 5.560077 4.083636 4.134941 4.958831 1.770608 16 17 16 H 0.000000 17 H 1.776617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8491152 1.4706625 1.0042050 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8572017716 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.018109 0.013594 -0.003587 Rot= 0.999996 -0.001657 -0.001824 -0.001431 Ang= -0.33 deg. 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) = -384.881383070 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281197 -0.000359487 -0.000142326 2 6 -0.000165179 -0.000832374 -0.000398427 3 6 0.002018706 -0.006401114 -0.000651037 4 6 -0.001049496 0.005544696 0.000151540 5 6 0.000051173 0.000072192 0.000151963 6 6 0.000210965 0.000106508 -0.000123922 7 6 0.000025179 0.000132066 0.000215129 8 1 0.000010926 0.000021878 0.000015354 9 1 0.000002688 -0.000049406 0.000005163 10 1 -0.000102151 0.000002309 0.000016241 11 1 0.000003277 -0.000095463 -0.000071738 12 6 -0.000184758 0.001154215 0.001088309 13 8 -0.001283801 0.002515992 -0.003219681 14 1 0.000876941 -0.002011193 0.002774548 15 1 0.000074714 -0.000161831 0.000075170 16 1 -0.000072021 0.000280359 -0.000013989 17 1 -0.000135967 0.000080652 0.000127702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401114 RMS 0.001483331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004967754 RMS 0.000962362 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00059 0.01021 0.01822 0.02039 0.02087 Eigenvalues --- 0.02161 0.02271 0.02358 0.02476 0.02784 Eigenvalues --- 0.04503 0.06792 0.07026 0.11835 0.14213 Eigenvalues --- 0.14662 0.15407 0.15632 0.15983 0.16084 Eigenvalues --- 0.16214 0.17037 0.21583 0.22134 0.22862 Eigenvalues --- 0.24454 0.25261 0.30692 0.32472 0.32867 Eigenvalues --- 0.33912 0.34146 0.34330 0.35185 0.35217 Eigenvalues --- 0.35273 0.35550 0.37619 0.42112 0.43703 Eigenvalues --- 0.46942 0.47695 0.48998 0.896531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.05108391D-04 EMin= 5.92778641D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02629199 RMS(Int)= 0.00120707 Iteration 2 RMS(Cart)= 0.00111511 RMS(Int)= 0.00025791 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00025791 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85678 -0.00004 0.00000 -0.00049 -0.00049 2.85628 R2 2.07237 -0.00012 0.00000 -0.00070 -0.00070 2.07167 R3 2.06801 -0.00026 0.00000 -0.00031 -0.00031 2.06770 R4 2.06742 0.00008 0.00000 0.00005 0.00005 2.06747 R5 2.66662 0.00081 0.00000 0.00246 0.00248 2.66910 R6 2.64259 0.00009 0.00000 -0.00024 -0.00024 2.64235 R7 2.64502 0.00064 0.00000 0.00163 0.00165 2.64667 R8 2.82585 -0.00086 0.00000 -0.00569 -0.00569 2.82015 R9 2.63497 -0.00014 0.00000 -0.00073 -0.00073 2.63424 R10 2.05645 -0.00004 0.00000 0.00011 0.00011 2.05656 R11 2.63479 -0.00032 0.00000 -0.00048 -0.00049 2.63430 R12 2.05271 0.00002 0.00000 -0.00007 -0.00007 2.05264 R13 2.64047 -0.00018 0.00000 -0.00025 -0.00026 2.64021 R14 2.05372 0.00000 0.00000 0.00003 0.00003 2.05375 R15 2.05495 -0.00002 0.00000 0.00000 0.00000 2.05495 R16 2.29477 -0.00011 0.00000 0.00052 0.00052 2.29528 R17 2.10510 -0.00012 0.00000 0.00013 0.00013 2.10523 A1 1.95093 -0.00003 0.00000 0.00014 0.00014 1.95107 A2 1.93644 0.00017 0.00000 -0.00036 -0.00036 1.93608 A3 1.93325 -0.00024 0.00000 -0.00122 -0.00122 1.93203 A4 1.86359 -0.00011 0.00000 -0.00247 -0.00247 1.86112 A5 1.88233 0.00012 0.00000 0.00206 0.00206 1.88440 A6 1.89461 0.00010 0.00000 0.00193 0.00193 1.89654 A7 2.12382 0.00085 0.00000 0.00217 0.00215 2.12597 A8 2.10443 -0.00065 0.00000 -0.00261 -0.00262 2.10181 A9 2.05492 -0.00020 0.00000 0.00044 0.00047 2.05539 A10 2.10605 -0.00053 0.00000 -0.00339 -0.00348 2.10256 A11 2.13400 0.00020 0.00000 0.00523 0.00505 2.13905 A12 2.03712 0.00052 0.00000 -0.00504 -0.00519 2.03192 A13 2.10541 0.00044 0.00000 0.00288 0.00290 2.10832 A14 2.08377 -0.00028 0.00000 -0.00268 -0.00269 2.08108 A15 2.09400 -0.00015 0.00000 -0.00020 -0.00022 2.09378 A16 2.08033 -0.00015 0.00000 -0.00115 -0.00116 2.07917 A17 2.09799 0.00018 0.00000 0.00084 0.00084 2.09883 A18 2.10485 -0.00003 0.00000 0.00032 0.00032 2.10517 A19 2.09716 0.00013 0.00000 0.00020 0.00019 2.09734 A20 2.09694 -0.00007 0.00000 0.00010 0.00011 2.09705 A21 2.08909 -0.00006 0.00000 -0.00030 -0.00030 2.08879 A22 2.12179 0.00034 0.00000 0.00071 0.00071 2.12250 A23 2.07552 -0.00016 0.00000 0.00004 0.00004 2.07556 A24 2.08580 -0.00017 0.00000 -0.00077 -0.00077 2.08504 A25 2.17404 0.00048 0.00000 0.00531 0.00401 2.17805 A26 2.01009 -0.00051 0.00000 -0.00705 -0.00835 2.00174 A27 2.09873 0.00005 0.00000 -0.00053 -0.00184 2.09688 D1 -0.96615 0.00005 0.00000 0.03552 0.03552 -0.93064 D2 2.17117 0.00005 0.00000 0.03468 0.03469 2.20586 D3 1.11192 -0.00000 0.00000 0.03226 0.03225 1.14417 D4 -2.03395 0.00001 0.00000 0.03142 0.03142 -2.00252 D5 -3.06580 0.00008 0.00000 0.03365 0.03364 -3.03216 D6 0.07152 0.00008 0.00000 0.03281 0.03281 0.10433 D7 -3.10945 -0.00074 0.00000 0.01209 0.01209 -3.09736 D8 -0.08945 0.00125 0.00000 -0.02047 -0.02054 -0.10999 D9 0.03630 -0.00075 0.00000 0.01292 0.01291 0.04921 D10 3.05629 0.00125 0.00000 -0.01965 -0.01972 3.03657 D11 3.10790 0.00026 0.00000 -0.00560 -0.00563 3.10226 D12 -0.02081 0.00016 0.00000 -0.00414 -0.00416 -0.02497 D13 -0.03780 0.00027 0.00000 -0.00640 -0.00643 -0.04423 D14 3.11668 0.00016 0.00000 -0.00494 -0.00495 3.11173 D15 -0.01014 0.00078 0.00000 -0.01159 -0.01158 -0.02171 D16 3.13369 0.00068 0.00000 -0.00907 -0.00904 3.12465 D17 -3.03665 -0.00109 0.00000 0.01853 0.01843 -3.01822 D18 0.10717 -0.00119 0.00000 0.02105 0.02097 0.12815 D19 -0.82541 0.00312 0.00000 0.03128 0.03133 -0.79408 D20 2.34391 0.00243 0.00000 0.12646 0.12641 2.47032 D21 2.19911 0.00497 0.00000 0.00000 0.00001 2.19912 D22 -0.91476 0.00428 0.00000 0.09518 0.09509 -0.81966 D23 -0.01575 -0.00032 0.00000 0.00325 0.00324 -0.01251 D24 3.13132 -0.00020 0.00000 0.00286 0.00287 3.13419 D25 3.12360 -0.00023 0.00000 0.00071 0.00068 3.12427 D26 -0.01252 -0.00011 0.00000 0.00032 0.00031 -0.01221 D27 0.01454 -0.00014 0.00000 0.00337 0.00339 0.01792 D28 -3.12637 0.00005 0.00000 0.00061 0.00062 -3.12574 D29 -3.13256 -0.00026 0.00000 0.00376 0.00376 -3.12880 D30 0.00972 -0.00007 0.00000 0.00100 0.00099 0.01072 D31 0.01284 0.00016 0.00000 -0.00173 -0.00172 0.01112 D32 3.14147 0.00027 0.00000 -0.00318 -0.00320 3.13827 D33 -3.12944 -0.00002 0.00000 0.00102 0.00103 -3.12840 D34 -0.00081 0.00009 0.00000 -0.00044 -0.00045 -0.00125 Item Value Threshold Converged? Maximum Force 0.003629 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.150667 0.001800 NO RMS Displacement 0.026211 0.001200 NO Predicted change in Energy=-3.647368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006601 -0.169259 -0.001594 2 6 0 -0.016272 -0.035340 1.503767 3 6 0 1.166700 0.150767 2.252692 4 6 0 1.118818 0.218611 3.650784 5 6 0 -0.096133 0.130056 4.328457 6 6 0 -1.273181 -0.012686 3.595348 7 6 0 -1.227224 -0.087197 2.200955 8 1 0 -2.152145 -0.201634 1.640652 9 1 0 -2.230945 -0.068490 4.105939 10 1 0 -0.122333 0.176830 5.413344 11 1 0 2.044381 0.346514 4.208759 12 6 0 2.524787 0.091584 1.636870 13 8 0 2.895135 -0.761910 0.856055 14 1 0 3.250434 0.835686 2.037903 15 1 0 0.536808 0.664635 -0.476283 16 1 0 0.525524 -1.083589 -0.304819 17 1 0 -1.010824 -0.194577 -0.403046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511479 0.000000 3 C 2.555396 1.412426 0.000000 4 C 3.837621 2.441844 1.400556 0.000000 5 C 4.341600 2.830655 2.429810 1.393982 0.000000 6 C 3.821041 2.440296 2.789707 2.403795 1.394011 7 C 2.525922 1.398272 2.406277 2.774785 2.419262 8 H 2.712601 2.146705 3.393156 3.862180 3.400221 9 H 4.678525 3.417188 3.876414 3.392713 2.155542 10 H 5.427518 3.916766 3.413503 2.156111 1.086210 11 H 4.705915 3.421854 2.152868 1.088284 2.154758 12 C 3.015603 2.547706 1.492360 2.459418 3.757039 13 O 3.070899 3.069809 2.402304 3.453583 4.669140 14 H 3.961302 3.422770 2.203905 2.743347 4.116316 15 H 1.096279 2.171742 2.847478 4.191701 4.875646 16 H 1.094178 2.159480 2.911289 4.206485 4.829766 17 H 1.094057 2.156485 3.451640 4.597787 4.830029 6 7 8 9 10 6 C 0.000000 7 C 1.397139 0.000000 8 H 2.151538 1.087435 0.000000 9 H 1.086797 2.153316 2.470137 0.000000 10 H 2.159971 3.407335 4.300765 2.493138 0.000000 11 H 3.392863 3.863001 4.950401 4.296652 2.484848 12 C 4.274467 3.798386 4.686115 5.360869 4.612620 13 O 5.043801 4.388375 5.138534 6.108951 5.545740 14 H 4.858854 4.574682 5.515587 5.927885 4.816975 15 H 4.506996 3.293124 3.530199 5.403211 5.946438 16 H 4.426453 3.216182 3.425290 5.299371 5.891160 17 H 4.011119 2.615183 2.340804 4.672851 5.895571 11 12 13 14 15 11 H 0.000000 12 C 2.628762 0.000000 13 O 3.632218 1.214612 0.000000 14 H 2.531100 1.114037 2.018741 0.000000 15 H 4.931896 2.957340 3.061349 3.703263 0.000000 16 H 4.972374 3.024606 2.658225 4.073954 1.756649 17 H 5.558399 4.091906 4.142912 5.017768 1.771659 16 17 16 H 0.000000 17 H 1.777739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8401690 1.4744703 1.0046040 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8965341904 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.008282 0.003565 -0.006443 Rot= 0.999997 0.000379 -0.000794 -0.002201 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.881734496 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053855 0.000083195 0.000093974 2 6 0.000004920 -0.000017272 -0.000087246 3 6 -0.001206149 -0.006994594 -0.002351108 4 6 -0.000011312 0.006463034 -0.000275120 5 6 0.000023654 -0.000013700 -0.000019968 6 6 0.000008041 -0.000005972 -0.000011977 7 6 -0.000017108 0.000011267 0.000049872 8 1 0.000023291 -0.000013285 -0.000010301 9 1 -0.000002332 -0.000006728 0.000013507 10 1 -0.000023240 0.000007366 0.000000884 11 1 0.000002846 -0.000027790 0.000003544 12 6 0.003767997 -0.003919154 0.008951103 13 8 -0.002587475 0.004496068 -0.006228670 14 1 0.000018198 0.000013195 -0.000064819 15 1 0.000013766 -0.000026785 -0.000003585 16 1 -0.000050461 -0.000028059 -0.000029613 17 1 -0.000018490 -0.000020786 -0.000030475 ------------------------------------------------------------------- Cartesian Forces: Max 0.008951103 RMS 0.002314423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008789977 RMS 0.001312782 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-04 DEPred=-3.65D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.1905D+00 5.6319D-01 Trust test= 9.64D-01 RLast= 1.88D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.01064 0.01826 0.02040 0.02087 Eigenvalues --- 0.02161 0.02271 0.02358 0.02482 0.02784 Eigenvalues --- 0.04568 0.06795 0.07031 0.11835 0.14172 Eigenvalues --- 0.14656 0.15401 0.15633 0.15982 0.16084 Eigenvalues --- 0.16219 0.17001 0.21587 0.22129 0.22834 Eigenvalues --- 0.24428 0.25267 0.30683 0.32472 0.32865 Eigenvalues --- 0.33912 0.34147 0.34328 0.35185 0.35216 Eigenvalues --- 0.35273 0.35550 0.37619 0.42101 0.43674 Eigenvalues --- 0.46936 0.47695 0.48993 0.896571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.44193830D-06 EMin= 5.93367580D-04 Quartic linear search produced a step of -0.01066. Iteration 1 RMS(Cart)= 0.01452294 RMS(Int)= 0.00024735 Iteration 2 RMS(Cart)= 0.00025564 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85628 -0.00003 0.00001 -0.00024 -0.00023 2.85605 R2 2.07167 -0.00001 0.00001 -0.00052 -0.00052 2.07115 R3 2.06770 0.00001 0.00000 0.00048 0.00048 2.06818 R4 2.06747 0.00003 -0.00000 0.00018 0.00017 2.06764 R5 2.66910 -0.00004 -0.00003 0.00016 0.00013 2.66923 R6 2.64235 0.00001 0.00000 0.00009 0.00009 2.64244 R7 2.64667 -0.00002 -0.00002 0.00005 0.00004 2.64670 R8 2.82015 -0.00003 0.00006 -0.00051 -0.00045 2.81970 R9 2.63424 -0.00001 0.00001 -0.00008 -0.00007 2.63417 R10 2.05656 0.00000 -0.00000 0.00001 0.00001 2.05657 R11 2.63430 0.00004 0.00001 -0.00004 -0.00003 2.63427 R12 2.05264 0.00000 0.00000 0.00001 0.00001 2.05265 R13 2.64021 0.00004 0.00000 -0.00010 -0.00010 2.64011 R14 2.05375 0.00001 -0.00000 0.00003 0.00003 2.05378 R15 2.05495 -0.00001 -0.00000 -0.00003 -0.00003 2.05492 R16 2.29528 0.00006 -0.00001 0.00010 0.00010 2.29538 R17 2.10523 -0.00000 -0.00000 -0.00007 -0.00007 2.10516 A1 1.95107 0.00002 -0.00000 0.00142 0.00141 1.95248 A2 1.93608 0.00003 0.00000 -0.00019 -0.00019 1.93589 A3 1.93203 0.00002 0.00001 0.00006 0.00007 1.93210 A4 1.86112 -0.00001 0.00003 -0.00092 -0.00089 1.86023 A5 1.88440 -0.00000 -0.00002 0.00090 0.00088 1.88527 A6 1.89654 -0.00005 -0.00002 -0.00134 -0.00136 1.89518 A7 2.12597 0.00008 -0.00002 0.00030 0.00028 2.12625 A8 2.10181 0.00006 0.00003 -0.00039 -0.00037 2.10144 A9 2.05539 -0.00014 -0.00000 0.00011 0.00010 2.05549 A10 2.10256 0.00025 0.00004 -0.00021 -0.00017 2.10239 A11 2.13905 -0.00018 -0.00005 -0.00211 -0.00217 2.13688 A12 2.03192 0.00024 0.00006 0.00225 0.00231 2.03423 A13 2.10832 -0.00013 -0.00003 0.00005 0.00001 2.10833 A14 2.08108 0.00007 0.00003 -0.00008 -0.00005 2.08103 A15 2.09378 0.00006 0.00000 0.00003 0.00003 2.09381 A16 2.07917 -0.00001 0.00001 0.00012 0.00013 2.07930 A17 2.09883 0.00003 -0.00001 0.00013 0.00012 2.09895 A18 2.10517 -0.00002 -0.00000 -0.00024 -0.00025 2.10492 A19 2.09734 0.00005 -0.00000 -0.00005 -0.00005 2.09729 A20 2.09705 -0.00003 -0.00000 -0.00008 -0.00009 2.09696 A21 2.08879 -0.00001 0.00000 0.00013 0.00014 2.08893 A22 2.12250 0.00001 -0.00001 -0.00004 -0.00005 2.12245 A23 2.07556 -0.00003 -0.00000 -0.00017 -0.00017 2.07539 A24 2.08504 0.00002 0.00001 0.00020 0.00021 2.08525 A25 2.17805 0.00025 -0.00004 -0.00093 -0.00096 2.17709 A26 2.00174 0.00033 0.00009 0.00102 0.00112 2.00286 A27 2.09688 0.00023 0.00002 0.00001 0.00004 2.09692 D1 -0.93064 -0.00002 -0.00038 0.03897 0.03859 -0.89204 D2 2.20586 0.00006 -0.00037 0.04131 0.04094 2.24679 D3 1.14417 0.00000 -0.00034 0.03861 0.03827 1.18244 D4 -2.00252 0.00008 -0.00034 0.04095 0.04061 -1.96191 D5 -3.03216 -0.00003 -0.00036 0.03684 0.03648 -2.99568 D6 0.10433 0.00004 -0.00035 0.03917 0.03882 0.14316 D7 -3.09736 -0.00099 -0.00013 0.00292 0.00279 -3.09456 D8 -0.10999 0.00142 0.00022 0.00258 0.00280 -0.10719 D9 0.04921 -0.00107 -0.00014 0.00065 0.00051 0.04972 D10 3.03657 0.00135 0.00021 0.00031 0.00052 3.03709 D11 3.10226 0.00035 0.00006 -0.00307 -0.00301 3.09925 D12 -0.02497 0.00020 0.00004 -0.00275 -0.00270 -0.02767 D13 -0.04423 0.00043 0.00007 -0.00083 -0.00076 -0.04499 D14 3.11173 0.00028 0.00005 -0.00050 -0.00045 3.11128 D15 -0.02171 0.00109 0.00012 -0.00014 -0.00002 -0.02173 D16 3.12465 0.00091 0.00010 -0.00076 -0.00066 3.12399 D17 -3.01822 -0.00115 -0.00020 0.00054 0.00034 -3.01788 D18 0.12815 -0.00132 -0.00022 -0.00008 -0.00030 0.12784 D19 -0.79408 0.00646 -0.00033 0.00051 0.00018 -0.79390 D20 2.47032 -0.00120 -0.00135 -0.00043 -0.00177 2.46855 D21 2.19912 0.00879 -0.00000 0.00000 -0.00000 2.19912 D22 -0.81966 0.00113 -0.00101 -0.00094 -0.00195 -0.82162 D23 -0.01251 -0.00043 -0.00003 -0.00021 -0.00024 -0.01275 D24 3.13419 -0.00029 -0.00003 0.00021 0.00018 3.13438 D25 3.12427 -0.00025 -0.00001 0.00041 0.00041 3.12468 D26 -0.01221 -0.00011 -0.00000 0.00084 0.00083 -0.01138 D27 0.01792 -0.00023 -0.00004 0.00004 0.00001 0.01793 D28 -3.12574 0.00007 -0.00001 0.00026 0.00025 -3.12549 D29 -3.12880 -0.00036 -0.00004 -0.00038 -0.00042 -3.12922 D30 0.01072 -0.00007 -0.00001 -0.00016 -0.00017 0.01054 D31 0.01112 0.00022 0.00002 0.00049 0.00051 0.01163 D32 3.13827 0.00037 0.00003 0.00016 0.00020 3.13847 D33 -3.12840 -0.00007 -0.00001 0.00028 0.00026 -3.12814 D34 -0.00125 0.00008 0.00000 -0.00006 -0.00005 -0.00130 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.063868 0.001800 NO RMS Displacement 0.014523 0.001200 NO Predicted change in Energy=-3.020406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007709 -0.170845 -0.000574 2 6 0 -0.015621 -0.034588 1.504446 3 6 0 1.166836 0.154049 2.253680 4 6 0 1.118395 0.220634 3.651833 5 6 0 -0.096462 0.128350 4.329099 6 6 0 -1.273051 -0.016588 3.595717 7 6 0 -1.226677 -0.089575 2.201308 8 1 0 -2.151099 -0.205569 1.640534 9 1 0 -2.230723 -0.075055 4.106214 10 1 0 -0.123208 0.174335 5.414012 11 1 0 2.043564 0.349903 4.210156 12 6 0 2.523585 0.098358 1.635170 13 8 0 2.893182 -0.754203 0.852900 14 1 0 3.248704 0.844519 2.033223 15 1 0 0.569942 0.641377 -0.475356 16 1 0 0.493700 -1.104323 -0.300930 17 1 0 -1.008645 -0.160780 -0.405648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511355 0.000000 3 C 2.555541 1.412494 0.000000 4 C 3.837572 2.441803 1.400576 0.000000 5 C 4.341249 2.830504 2.429804 1.393945 0.000000 6 C 3.820661 2.440261 2.789844 2.403838 1.393994 7 C 2.525589 1.398320 2.406450 2.774818 2.419168 8 H 2.711991 2.146630 3.393224 3.862197 3.400209 9 H 4.678190 3.417238 3.876568 3.392711 2.155487 10 H 5.427157 3.916623 3.413550 2.156153 1.086216 11 H 4.705967 3.421833 2.152860 1.088289 2.154749 12 C 3.012931 2.546041 1.492121 2.460984 3.758032 13 O 3.065074 3.066511 2.401537 3.454592 4.669136 14 H 3.958704 3.421732 2.204433 2.747244 4.119961 15 H 1.096006 2.172425 2.835738 4.184676 4.877508 16 H 1.094433 2.159426 2.926200 4.215459 4.827520 17 H 1.094149 2.156497 3.450197 4.597057 4.830477 6 7 8 9 10 6 C 0.000000 7 C 1.397088 0.000000 8 H 2.151609 1.087418 0.000000 9 H 1.086812 2.153366 2.470415 0.000000 10 H 2.159812 3.407163 4.300675 2.492820 0.000000 11 H 3.392903 3.863041 4.950425 4.296618 2.484954 12 C 4.274506 3.797406 4.684556 5.360930 4.614211 13 O 5.042283 4.385564 5.134797 6.107348 5.546579 14 H 4.860984 4.574912 5.514958 5.930179 4.821688 15 H 4.516988 3.305550 3.549419 5.417360 5.948382 16 H 4.414571 3.201657 3.401765 5.282499 5.888642 17 H 4.012683 2.617027 2.343943 4.675224 5.896164 11 12 13 14 15 11 H 0.000000 12 C 2.631397 0.000000 13 O 3.634841 1.214664 0.000000 14 H 2.536936 1.114002 2.018779 0.000000 15 H 4.920420 2.926757 3.018170 3.675595 0.000000 16 H 4.986656 3.052106 2.685409 4.103206 1.756049 17 H 5.557195 4.087632 4.142505 5.008366 1.772076 16 17 16 H 0.000000 17 H 1.777156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8431236 1.4745470 1.0049767 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9379267842 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001976 0.001634 0.000286 Rot= 1.000000 -0.000174 -0.000180 -0.000844 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.881737276 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004506 0.000075724 -0.000016191 2 6 0.000066622 0.000005025 0.000010715 3 6 -0.001434701 -0.007071172 -0.002463035 4 6 0.000107233 0.006438079 -0.000274201 5 6 0.000058079 0.000017287 0.000010382 6 6 -0.000034898 -0.000001790 -0.000062032 7 6 -0.000013404 -0.000002496 0.000032533 8 1 -0.000006647 -0.000004779 -0.000001773 9 1 0.000001051 0.000001207 -0.000001731 10 1 0.000003935 -0.000005204 -0.000001865 11 1 -0.000003863 0.000003565 0.000004806 12 6 0.003912332 -0.003919711 0.008924987 13 8 -0.002621863 0.004527609 -0.006168252 14 1 0.000008393 0.000002663 0.000001052 15 1 -0.000019665 -0.000020461 0.000011194 16 1 -0.000017687 -0.000018583 -0.000006716 17 1 -0.000009423 -0.000026965 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008924987 RMS 0.002323925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008781493 RMS 0.001310984 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 22 out of 61 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 DE= -2.78D-06 DEPred=-3.02D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 1.1905D+00 2.8741D-01 Trust test= 9.20D-01 RLast= 9.58D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00063 0.01065 0.01822 0.02041 0.02088 Eigenvalues --- 0.02162 0.02271 0.02365 0.02485 0.02784 Eigenvalues --- 0.04578 0.06781 0.06993 0.11823 0.14163 Eigenvalues --- 0.14650 0.15405 0.15637 0.15984 0.16084 Eigenvalues --- 0.16231 0.17173 0.21618 0.22123 0.22768 Eigenvalues --- 0.24465 0.25576 0.30709 0.32487 0.32864 Eigenvalues --- 0.33917 0.34149 0.34323 0.35186 0.35218 Eigenvalues --- 0.35273 0.35549 0.37638 0.42093 0.43624 Eigenvalues --- 0.46955 0.47705 0.49038 0.896701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.03024266D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90147 0.09853 Iteration 1 RMS(Cart)= 0.00145619 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 0.00001 0.00002 0.00000 0.00003 2.85607 R2 2.07115 -0.00003 0.00005 -0.00008 -0.00003 2.07112 R3 2.06818 0.00001 -0.00005 0.00004 -0.00001 2.06817 R4 2.06764 0.00001 -0.00002 0.00003 0.00002 2.06766 R5 2.66923 -0.00007 -0.00001 -0.00003 -0.00004 2.66919 R6 2.64244 0.00001 -0.00001 0.00005 0.00004 2.64248 R7 2.64670 -0.00005 -0.00000 0.00006 0.00006 2.64676 R8 2.81970 0.00002 0.00004 -0.00002 0.00003 2.81973 R9 2.63417 -0.00003 0.00001 -0.00009 -0.00009 2.63409 R10 2.05657 -0.00000 -0.00000 0.00000 0.00000 2.05657 R11 2.63427 0.00011 0.00000 0.00009 0.00010 2.63436 R12 2.05265 -0.00000 -0.00000 -0.00001 -0.00001 2.05264 R13 2.64011 0.00003 0.00001 -0.00011 -0.00010 2.64002 R14 2.05378 -0.00000 -0.00000 -0.00000 -0.00001 2.05377 R15 2.05492 0.00001 0.00000 0.00001 0.00002 2.05494 R16 2.29538 -0.00000 -0.00001 0.00002 0.00001 2.29540 R17 2.10516 0.00001 0.00001 0.00001 0.00001 2.10517 A1 1.95248 0.00001 -0.00014 0.00016 0.00002 1.95250 A2 1.93589 0.00000 0.00002 0.00002 0.00004 1.93594 A3 1.93210 -0.00001 -0.00001 -0.00008 -0.00009 1.93202 A4 1.86023 0.00001 0.00009 0.00009 0.00018 1.86040 A5 1.88527 0.00001 -0.00009 0.00010 0.00001 1.88528 A6 1.89518 -0.00002 0.00013 -0.00029 -0.00016 1.89502 A7 2.12625 0.00015 -0.00003 0.00027 0.00024 2.12649 A8 2.10144 0.00000 0.00004 -0.00026 -0.00022 2.10122 A9 2.05549 -0.00016 -0.00001 -0.00001 -0.00002 2.05547 A10 2.10239 0.00030 0.00002 -0.00003 -0.00001 2.10238 A11 2.13688 0.00004 0.00021 0.00009 0.00030 2.13718 A12 2.03423 -0.00004 -0.00023 -0.00002 -0.00024 2.03399 A13 2.10833 -0.00015 -0.00000 0.00003 0.00003 2.10836 A14 2.08103 0.00008 0.00000 0.00000 0.00001 2.08104 A15 2.09381 0.00007 -0.00000 -0.00004 -0.00004 2.09377 A16 2.07930 -0.00002 -0.00001 -0.00001 -0.00002 2.07928 A17 2.09895 0.00001 -0.00001 0.00003 0.00002 2.09897 A18 2.10492 0.00001 0.00002 -0.00002 0.00000 2.10493 A19 2.09729 0.00006 0.00000 -0.00001 -0.00001 2.09729 A20 2.09696 -0.00003 0.00001 -0.00003 -0.00002 2.09694 A21 2.08893 -0.00003 -0.00001 0.00004 0.00003 2.08896 A22 2.12245 0.00000 0.00000 0.00003 0.00004 2.12249 A23 2.07539 -0.00000 0.00002 -0.00004 -0.00003 2.07537 A24 2.08525 0.00000 -0.00002 0.00001 -0.00001 2.08524 A25 2.17709 0.00027 0.00009 -0.00002 0.00008 2.17717 A26 2.00286 0.00027 -0.00011 0.00008 -0.00003 2.00283 A27 2.09692 0.00026 -0.00000 -0.00005 -0.00005 2.09688 D1 -0.89204 -0.00004 -0.00380 0.00004 -0.00376 -0.89580 D2 2.24679 0.00003 -0.00403 -0.00007 -0.00410 2.24269 D3 1.18244 -0.00003 -0.00377 0.00027 -0.00350 1.17894 D4 -1.96191 0.00005 -0.00400 0.00016 -0.00384 -1.96575 D5 -2.99568 -0.00005 -0.00359 -0.00014 -0.00373 -2.99941 D6 0.14316 0.00002 -0.00383 -0.00025 -0.00407 0.13909 D7 -3.09456 -0.00099 -0.00028 -0.00034 -0.00062 -3.09518 D8 -0.10719 0.00140 -0.00028 -0.00001 -0.00028 -0.10748 D9 0.04972 -0.00107 -0.00005 -0.00023 -0.00028 0.04943 D10 3.03709 0.00133 -0.00005 0.00010 0.00005 3.03714 D11 3.09925 0.00036 0.00030 0.00033 0.00062 3.09987 D12 -0.02767 0.00020 0.00027 0.00023 0.00050 -0.02717 D13 -0.04499 0.00043 0.00008 0.00022 0.00030 -0.04469 D14 3.11128 0.00027 0.00004 0.00013 0.00017 3.11145 D15 -0.02173 0.00109 0.00000 0.00011 0.00011 -0.02163 D16 3.12399 0.00093 0.00007 0.00012 0.00018 3.12417 D17 -3.01788 -0.00117 -0.00003 -0.00022 -0.00025 -3.01813 D18 0.12784 -0.00133 0.00003 -0.00021 -0.00018 0.12767 D19 -0.79390 0.00645 -0.00002 -0.00031 -0.00034 -0.79424 D20 2.46855 -0.00115 0.00017 -0.00046 -0.00028 2.46827 D21 2.19912 0.00878 0.00000 0.00000 0.00000 2.19912 D22 -0.82162 0.00118 0.00019 -0.00014 0.00005 -0.82156 D23 -0.01275 -0.00043 0.00002 0.00004 0.00006 -0.01269 D24 3.13438 -0.00029 -0.00002 -0.00008 -0.00010 3.13428 D25 3.12468 -0.00027 -0.00004 0.00003 -0.00001 3.12467 D26 -0.01138 -0.00014 -0.00008 -0.00009 -0.00017 -0.01155 D27 0.01793 -0.00022 -0.00000 -0.00005 -0.00005 0.01788 D28 -3.12549 0.00007 -0.00002 -0.00006 -0.00009 -3.12558 D29 -3.12922 -0.00036 0.00004 0.00007 0.00011 -3.12911 D30 0.01054 -0.00006 0.00002 0.00006 0.00008 0.01062 D31 0.01163 0.00022 -0.00005 -0.00008 -0.00013 0.01150 D32 3.13847 0.00038 -0.00002 0.00001 -0.00001 3.13846 D33 -3.12814 -0.00008 -0.00003 -0.00007 -0.00010 -3.12824 D34 -0.00130 0.00008 0.00000 0.00002 0.00003 -0.00127 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006685 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-9.895787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007423 -0.170555 -0.000718 2 6 0 -0.015502 -0.034759 1.504363 3 6 0 1.166970 0.153521 2.253625 4 6 0 1.118454 0.220383 3.651794 5 6 0 -0.096415 0.128607 4.329013 6 6 0 -1.273042 -0.016188 3.595565 7 6 0 -1.226598 -0.089458 2.201224 8 1 0 -2.151025 -0.205339 1.640418 9 1 0 -2.230741 -0.074344 4.106039 10 1 0 -0.123199 0.174711 5.413916 11 1 0 2.043614 0.349541 4.210159 12 6 0 2.523915 0.097643 1.635526 13 8 0 2.893792 -0.755055 0.853526 14 1 0 3.248944 0.843831 2.033711 15 1 0 0.566405 0.643802 -0.475642 16 1 0 0.496378 -1.102299 -0.301636 17 1 0 -1.009244 -0.164041 -0.405101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511368 0.000000 3 C 2.555707 1.412474 0.000000 4 C 3.837716 2.441805 1.400607 0.000000 5 C 4.341296 2.830527 2.429814 1.393899 0.000000 6 C 3.820559 2.440262 2.789850 2.403826 1.394045 7 C 2.525457 1.398342 2.406439 2.774783 2.419163 8 H 2.711722 2.146641 3.393213 3.862171 3.400218 9 H 4.678043 3.417246 3.876570 3.392684 2.155516 10 H 5.427203 3.916641 3.413564 2.156122 1.086213 11 H 4.706172 3.421839 2.152894 1.088290 2.154684 12 C 3.013628 2.546246 1.492135 2.460838 3.757919 13 O 3.066349 3.066987 2.401604 3.454505 4.669176 14 H 3.959209 3.421803 2.204429 2.746974 4.119634 15 H 1.095989 2.172436 2.837244 4.185662 4.877444 16 H 1.094429 2.159466 2.925087 4.214982 4.827985 17 H 1.094158 2.156453 3.450446 4.597094 4.830189 6 7 8 9 10 6 C 0.000000 7 C 1.397037 0.000000 8 H 2.151565 1.087427 0.000000 9 H 1.086809 2.153335 2.470385 0.000000 10 H 2.159857 3.407149 4.300675 2.492850 0.000000 11 H 3.392888 3.863008 4.950400 4.296584 2.484889 12 C 4.274528 3.797547 4.684750 5.360948 4.614042 13 O 5.042540 4.385992 5.135326 6.107622 5.546517 14 H 4.860800 4.574884 5.514989 5.929969 4.821291 15 H 4.515958 3.304261 3.547278 5.415862 5.948318 16 H 4.415728 3.202936 3.403653 5.284077 5.889156 17 H 4.012079 2.616435 2.342972 4.674450 5.895827 11 12 13 14 15 11 H 0.000000 12 C 2.631136 0.000000 13 O 3.634545 1.214671 0.000000 14 H 2.536546 1.114009 2.018764 0.000000 15 H 4.921938 2.930386 3.023280 3.678707 0.000000 16 H 4.985787 3.050141 2.683761 4.100962 1.756147 17 H 5.557368 4.088502 4.143324 5.009569 1.772077 16 17 16 H 0.000000 17 H 1.777057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8424269 1.4745538 1.0048983 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9281451491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000530 -0.000247 -0.000002 Rot= 1.000000 0.000021 0.000038 0.000086 Ang= 0.01 deg. 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) = -384.881737375 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003845 0.000008162 -0.000004245 2 6 0.000030292 0.000003907 0.000002698 3 6 -0.001414506 -0.007037597 -0.002438428 4 6 0.000121353 0.006436390 -0.000294898 5 6 0.000003878 0.000000075 -0.000000288 6 6 -0.000006296 -0.000004327 -0.000007485 7 6 -0.000010901 0.000005453 0.000012012 8 1 -0.000000002 -0.000001701 0.000001529 9 1 -0.000001449 0.000000032 -0.000001132 10 1 0.000002136 0.000000679 0.000000076 11 1 -0.000001563 -0.000000590 -0.000000215 12 6 0.003906607 -0.003931016 0.008888899 13 8 -0.002630908 0.004532238 -0.006161859 14 1 0.000001838 0.000000896 0.000001665 15 1 -0.000001882 -0.000001559 0.000003897 16 1 -0.000002881 -0.000005795 -0.000002554 17 1 0.000000440 -0.000005248 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888899 RMS 0.002318566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008777938 RMS 0.001310339 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 22 out of 61 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= -9.94D-08 DEPred=-9.90D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.52D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00064 0.01067 0.01846 0.02047 0.02090 Eigenvalues --- 0.02161 0.02268 0.02396 0.02497 0.02786 Eigenvalues --- 0.04582 0.06667 0.06805 0.11841 0.14155 Eigenvalues --- 0.14649 0.15417 0.15659 0.15985 0.16081 Eigenvalues --- 0.16253 0.17450 0.21497 0.22137 0.22702 Eigenvalues --- 0.24479 0.24983 0.30697 0.32415 0.32865 Eigenvalues --- 0.33859 0.34162 0.34260 0.35185 0.35214 Eigenvalues --- 0.35275 0.35533 0.36674 0.42085 0.43553 Eigenvalues --- 0.47254 0.47679 0.49703 0.896761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37333450D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96059 0.03657 0.00284 Iteration 1 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85607 0.00000 -0.00000 0.00001 0.00001 2.85608 R2 2.07112 -0.00000 0.00000 -0.00002 -0.00001 2.07111 R3 2.06817 0.00000 -0.00000 0.00001 0.00001 2.06818 R4 2.06766 -0.00000 -0.00000 0.00000 0.00000 2.06766 R5 2.66919 -0.00009 0.00000 -0.00004 -0.00004 2.66915 R6 2.64248 0.00001 -0.00000 0.00004 0.00004 2.64252 R7 2.64676 -0.00006 -0.00000 0.00002 0.00002 2.64678 R8 2.81973 0.00001 0.00000 0.00002 0.00002 2.81975 R9 2.63409 0.00000 0.00000 -0.00001 -0.00001 2.63408 R10 2.05657 -0.00000 -0.00000 -0.00000 -0.00000 2.05657 R11 2.63436 0.00008 -0.00000 0.00002 0.00002 2.63438 R12 2.05264 0.00000 0.00000 -0.00000 -0.00000 2.05264 R13 2.64002 0.00006 0.00000 -0.00003 -0.00002 2.63999 R14 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R15 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R16 2.29540 -0.00002 -0.00000 -0.00001 -0.00001 2.29538 R17 2.10517 0.00000 -0.00000 0.00001 0.00000 2.10518 A1 1.95250 -0.00000 -0.00000 0.00001 0.00001 1.95251 A2 1.93594 0.00000 -0.00000 0.00001 0.00001 1.93595 A3 1.93202 -0.00000 0.00000 -0.00002 -0.00001 1.93201 A4 1.86040 0.00000 -0.00000 0.00004 0.00003 1.86043 A5 1.88528 0.00000 -0.00000 0.00003 0.00003 1.88531 A6 1.89502 -0.00000 0.00001 -0.00007 -0.00006 1.89496 A7 2.12649 0.00008 -0.00001 0.00004 0.00003 2.12652 A8 2.10122 0.00007 0.00001 -0.00004 -0.00003 2.10119 A9 2.05547 -0.00015 0.00000 0.00000 0.00000 2.05547 A10 2.10238 0.00031 0.00000 -0.00001 -0.00001 2.10238 A11 2.13718 -0.00002 -0.00001 -0.00003 -0.00003 2.13715 A12 2.03399 0.00001 0.00000 0.00003 0.00004 2.03403 A13 2.10836 -0.00016 -0.00000 0.00001 0.00001 2.10837 A14 2.08104 0.00008 -0.00000 0.00000 0.00000 2.08104 A15 2.09377 0.00008 0.00000 -0.00001 -0.00001 2.09377 A16 2.07928 -0.00002 0.00000 0.00000 0.00000 2.07928 A17 2.09897 0.00001 -0.00000 -0.00001 -0.00002 2.09895 A18 2.10493 0.00001 0.00000 0.00001 0.00001 2.10494 A19 2.09729 0.00006 0.00000 -0.00001 -0.00001 2.09727 A20 2.09694 -0.00003 0.00000 0.00001 0.00001 2.09695 A21 2.08896 -0.00003 -0.00000 0.00000 0.00000 2.08896 A22 2.12249 -0.00001 -0.00000 0.00001 0.00001 2.12249 A23 2.07537 0.00000 0.00000 -0.00000 0.00000 2.07537 A24 2.08524 0.00001 -0.00000 -0.00001 -0.00001 2.08523 A25 2.17717 0.00026 -0.00000 -0.00001 -0.00002 2.17716 A26 2.00283 0.00027 -0.00000 0.00001 0.00001 2.00283 A27 2.09688 0.00027 0.00000 0.00000 0.00001 2.09688 D1 -0.89580 -0.00004 0.00004 -0.00002 0.00002 -0.89579 D2 2.24269 0.00004 0.00005 -0.00000 0.00004 2.24274 D3 1.17894 -0.00004 0.00003 0.00004 0.00007 1.17900 D4 -1.96575 0.00004 0.00004 0.00006 0.00009 -1.96566 D5 -2.99941 -0.00004 0.00004 -0.00006 -0.00001 -2.99942 D6 0.13909 0.00004 0.00005 -0.00003 0.00002 0.13910 D7 -3.09518 -0.00098 0.00002 0.00004 0.00006 -3.09512 D8 -0.10748 0.00141 0.00000 0.00003 0.00003 -0.10744 D9 0.04943 -0.00106 0.00001 0.00002 0.00003 0.04947 D10 3.03714 0.00133 -0.00000 0.00001 0.00001 3.03714 D11 3.09987 0.00035 -0.00002 -0.00006 -0.00008 3.09979 D12 -0.02717 0.00019 -0.00001 0.00001 -0.00000 -0.02717 D13 -0.04469 0.00043 -0.00001 -0.00004 -0.00005 -0.04475 D14 3.11145 0.00027 -0.00001 0.00003 0.00002 3.11147 D15 -0.02163 0.00108 -0.00000 0.00000 -0.00000 -0.02163 D16 3.12417 0.00092 -0.00001 -0.00003 -0.00003 3.12414 D17 -3.01813 -0.00116 0.00001 0.00002 0.00003 -3.01810 D18 0.12767 -0.00132 0.00001 -0.00001 -0.00000 0.12767 D19 -0.79424 0.00645 0.00001 0.00002 0.00003 -0.79421 D20 2.46827 -0.00115 0.00002 0.00002 0.00004 2.46831 D21 2.19912 0.00878 -0.00000 0.00000 0.00000 2.19912 D22 -0.82156 0.00118 0.00000 0.00001 0.00001 -0.82155 D23 -0.01269 -0.00043 -0.00000 -0.00001 -0.00002 -0.01271 D24 3.13428 -0.00029 0.00000 -0.00001 -0.00001 3.13427 D25 3.12467 -0.00027 -0.00000 0.00002 0.00002 3.12468 D26 -0.01155 -0.00013 0.00000 0.00002 0.00002 -0.01153 D27 0.01788 -0.00022 0.00000 -0.00001 -0.00000 0.01787 D28 -3.12558 0.00007 0.00000 0.00001 0.00001 -3.12557 D29 -3.12911 -0.00036 -0.00000 -0.00000 -0.00001 -3.12912 D30 0.01062 -0.00006 -0.00000 0.00001 0.00000 0.01062 D31 0.01150 0.00022 0.00000 0.00003 0.00004 0.01154 D32 3.13846 0.00038 -0.00000 -0.00004 -0.00004 3.13843 D33 -3.12824 -0.00007 0.00000 0.00002 0.00003 -3.12821 D34 -0.00127 0.00008 -0.00000 -0.00005 -0.00005 -0.00133 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-6.568724D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,15) 1.096 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4125 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.394 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.397 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2147 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.87 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.921 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6964 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5933 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0188 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8389 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.391 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.7699 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 120.4577 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.4515 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.5389 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8002 -DE/DX = -0.0002 ! ! A14 A(3,4,11) 119.2349 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.9644 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.1339 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.262 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6033 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1656 -DE/DX = 0.0001 ! ! A20 A(5,6,9) 120.1459 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6884 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6096 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9098 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4755 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.7428 -DE/DX = 0.0003 ! ! A26 A(3,12,14) 114.7535 -DE/DX = 0.0003 ! ! A27 A(13,12,14) 120.1421 -DE/DX = 0.0003 ! ! D1 D(15,1,2,3) -51.3258 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 128.4968 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 67.5482 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -112.6292 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -171.8535 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 7.969 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.3406 -DE/DX = -0.001 ! ! D8 D(1,2,3,12) -6.1579 -DE/DX = 0.0014 ! ! D9 D(7,2,3,4) 2.8323 -DE/DX = -0.0011 ! ! D10 D(7,2,3,12) 174.0151 -DE/DX = 0.0013 ! ! D11 D(1,2,7,6) 177.6097 -DE/DX = 0.0004 ! ! D12 D(1,2,7,8) -1.5567 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.5607 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.2729 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -1.2391 -DE/DX = 0.0011 ! ! D16 D(2,3,4,11) 179.0018 -DE/DX = 0.0009 ! ! D17 D(12,3,4,5) -172.926 -DE/DX = -0.0012 ! ! D18 D(12,3,4,11) 7.3149 -DE/DX = -0.0013 ! ! D19 D(2,3,12,13) -45.5066 -DE/DX = 0.0065 ! ! D20 D(2,3,12,14) 141.4212 -DE/DX = -0.0011 ! ! D21 D(4,3,12,13) 126.0001 -DE/DX = 0.0088 ! ! D22 D(4,3,12,14) -47.0721 -DE/DX = 0.0012 ! ! D23 D(3,4,5,6) -0.7271 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.5809 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 179.0303 -DE/DX = -0.0003 ! ! D26 D(11,4,5,10) -0.6618 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 1.0242 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.0825 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.2848 -DE/DX = -0.0004 ! ! D30 D(10,5,6,9) 0.6084 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.659 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) 179.8207 -DE/DX = 0.0004 ! ! D33 D(9,6,7,2) -179.2348 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) -0.073 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01128501 RMS(Int)= 0.00772858 Iteration 2 RMS(Cart)= 0.00023934 RMS(Int)= 0.00772420 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00772420 Iteration 1 RMS(Cart)= 0.00479457 RMS(Int)= 0.00327655 Iteration 2 RMS(Cart)= 0.00203559 RMS(Int)= 0.00365466 Iteration 3 RMS(Cart)= 0.00086355 RMS(Int)= 0.00400652 Iteration 4 RMS(Cart)= 0.00036625 RMS(Int)= 0.00418095 Iteration 5 RMS(Cart)= 0.00015533 RMS(Int)= 0.00425878 Iteration 6 RMS(Cart)= 0.00006587 RMS(Int)= 0.00429244 Iteration 7 RMS(Cart)= 0.00002794 RMS(Int)= 0.00430682 Iteration 8 RMS(Cart)= 0.00001185 RMS(Int)= 0.00431294 Iteration 9 RMS(Cart)= 0.00000502 RMS(Int)= 0.00431554 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00431664 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013429 -0.178083 0.002365 2 6 0 -0.012722 -0.043501 1.507506 3 6 0 1.168085 0.134395 2.261118 4 6 0 1.117871 0.214757 3.658149 5 6 0 -0.099158 0.131190 4.332576 6 6 0 -1.274613 -0.012642 3.596283 7 6 0 -1.225608 -0.089962 2.201879 8 1 0 -2.149551 -0.200817 1.639261 9 1 0 -2.233900 -0.063612 4.104544 10 1 0 -0.128885 0.184325 5.417083 11 1 0 2.042219 0.345990 4.217373 12 6 0 2.525941 0.088903 1.644135 13 8 0 2.875660 -0.704584 0.793186 14 1 0 3.247368 0.837972 2.043464 15 1 0 0.580024 0.632365 -0.470208 16 1 0 0.495985 -1.113326 -0.298056 17 1 0 -1.002015 -0.163372 -0.404876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511372 0.000000 3 C 2.555942 1.412049 0.000000 4 C 3.839123 2.443399 1.400240 0.000000 5 C 4.342701 2.831785 2.428343 1.393914 0.000000 6 C 3.821344 2.440555 2.787661 2.404062 1.394456 7 C 2.526032 1.398357 2.404913 2.775873 2.420262 8 H 2.712642 2.146659 3.392017 3.863244 3.401218 9 H 4.678831 3.417403 3.874394 3.392806 2.155707 10 H 5.428698 3.917932 3.412438 2.156195 1.086215 11 H 4.707115 3.423136 2.153094 1.088289 2.155204 12 C 3.013206 2.545783 1.492150 2.460640 3.757745 13 O 3.015787 3.047956 2.403024 3.484683 4.698440 14 H 3.956870 3.419420 2.205859 2.744150 4.115679 15 H 1.095984 2.172440 2.837946 4.184137 4.876393 16 H 1.094437 2.159482 2.925389 4.219253 4.831746 17 H 1.094161 2.156450 3.450438 4.598377 4.831705 6 7 8 9 10 6 C 0.000000 7 C 1.397406 0.000000 8 H 2.151944 1.087427 0.000000 9 H 1.086812 2.153482 2.470538 0.000000 10 H 2.160278 3.408163 4.301554 2.493055 0.000000 11 H 3.393485 3.864060 4.951423 4.297173 2.485786 12 C 4.273804 3.796997 4.684462 5.360314 4.614362 13 O 5.055779 4.379791 5.120778 6.122380 5.585505 14 H 4.856244 4.570960 5.510826 5.924965 4.817431 15 H 4.515758 3.304862 3.548892 5.415802 5.946721 16 H 4.417284 3.203253 3.403635 5.285552 5.893825 17 H 4.013266 2.617356 2.344513 4.675721 5.897326 11 12 13 14 15 11 H 0.000000 12 C 2.630899 0.000000 13 O 3.677415 1.214923 0.000000 14 H 2.533833 1.114013 2.020109 0.000000 15 H 4.918683 2.924447 2.941690 3.670906 0.000000 16 H 4.990945 3.055844 2.649666 4.106141 1.756171 17 H 5.558057 4.087611 4.094463 5.005429 1.772093 16 17 16 H 0.000000 17 H 1.777028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8743823 1.4697989 1.0023018 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0521034102 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.016980 0.013779 -0.003308 Rot= 0.999996 -0.001667 -0.001720 -0.001682 Ang= -0.34 deg. 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) = -384.882999052 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299982 -0.000272227 -0.000075079 2 6 -0.000169806 -0.000755938 -0.000390973 3 6 0.002074867 -0.006491898 -0.000749751 4 6 -0.001091303 0.005563791 0.000203222 5 6 0.000092678 0.000134676 0.000122548 6 6 0.000191850 0.000101939 -0.000177114 7 6 -0.000027474 0.000143242 0.000261503 8 1 0.000008190 0.000016902 0.000017262 9 1 0.000003094 -0.000057523 0.000004454 10 1 -0.000097587 0.000007557 0.000016062 11 1 0.000002390 -0.000126079 -0.000079820 12 6 -0.000130454 0.000968978 0.001224962 13 8 -0.001195517 0.002929770 -0.003060270 14 1 0.000753537 -0.002248811 0.002524363 15 1 0.000076168 -0.000202470 0.000084331 16 1 -0.000042596 0.000243574 -0.000064674 17 1 -0.000148056 0.000044516 0.000138974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006491898 RMS 0.001497470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005096448 RMS 0.000974589 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.01060 0.01846 0.02046 0.02090 Eigenvalues --- 0.02161 0.02268 0.02395 0.02497 0.02786 Eigenvalues --- 0.04570 0.06667 0.06805 0.11841 0.14164 Eigenvalues --- 0.14650 0.15418 0.15658 0.15985 0.16081 Eigenvalues --- 0.16252 0.17462 0.21497 0.22138 0.22710 Eigenvalues --- 0.24497 0.24988 0.30699 0.32414 0.32866 Eigenvalues --- 0.33859 0.34162 0.34260 0.35185 0.35214 Eigenvalues --- 0.35275 0.35533 0.36676 0.42094 0.43563 Eigenvalues --- 0.47255 0.47680 0.49705 0.896761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.45886322D-04 EMin= 6.38242080D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375609 RMS(Int)= 0.00100627 Iteration 2 RMS(Cart)= 0.00093233 RMS(Int)= 0.00022546 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022546 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85608 -0.00007 0.00000 -0.00069 -0.00069 2.85539 R2 2.07111 -0.00015 0.00000 -0.00088 -0.00088 2.07023 R3 2.06819 -0.00021 0.00000 -0.00010 -0.00010 2.06809 R4 2.06766 0.00009 0.00000 0.00024 0.00024 2.06790 R5 2.66839 0.00084 0.00000 0.00254 0.00254 2.67093 R6 2.64251 0.00013 0.00000 -0.00000 -0.00000 2.64251 R7 2.64607 0.00068 0.00000 0.00184 0.00185 2.64792 R8 2.81976 -0.00086 0.00000 -0.00578 -0.00578 2.81398 R9 2.63412 -0.00017 0.00000 -0.00099 -0.00099 2.63313 R10 2.05657 -0.00005 0.00000 0.00006 0.00006 2.05663 R11 2.63514 -0.00029 0.00000 -0.00034 -0.00035 2.63479 R12 2.05265 0.00002 0.00000 -0.00006 -0.00006 2.05258 R13 2.64072 -0.00023 0.00000 -0.00058 -0.00058 2.64013 R14 2.05378 0.00000 0.00000 0.00004 0.00004 2.05382 R15 2.05494 -0.00002 0.00000 -0.00001 -0.00001 2.05493 R16 2.29587 -0.00011 0.00000 0.00062 0.00062 2.29649 R17 2.10518 -0.00012 0.00000 0.00009 0.00009 2.10527 A1 1.95250 -0.00002 0.00000 0.00077 0.00077 1.95327 A2 1.93595 0.00022 0.00000 0.00011 0.00011 1.93606 A3 1.93201 -0.00027 0.00000 -0.00138 -0.00138 1.93063 A4 1.86044 -0.00014 0.00000 -0.00260 -0.00260 1.85784 A5 1.88531 0.00015 0.00000 0.00244 0.00244 1.88775 A6 1.89496 0.00007 0.00000 0.00069 0.00069 1.89566 A7 2.12733 0.00086 0.00000 0.00252 0.00252 2.12985 A8 2.10199 -0.00068 0.00000 -0.00301 -0.00302 2.09898 A9 2.05386 -0.00018 0.00000 0.00049 0.00050 2.05436 A10 2.10566 -0.00057 0.00000 -0.00348 -0.00354 2.10212 A11 2.13703 0.00032 0.00000 0.00426 0.00416 2.14119 A12 2.03412 0.00046 0.00000 -0.00328 -0.00337 2.03075 A13 2.10668 0.00044 0.00000 0.00284 0.00285 2.10953 A14 2.08190 -0.00029 0.00000 -0.00274 -0.00274 2.07916 A15 2.09461 -0.00015 0.00000 -0.00011 -0.00012 2.09449 A16 2.07909 -0.00013 0.00000 -0.00100 -0.00100 2.07809 A17 2.09906 0.00017 0.00000 0.00094 0.00094 2.10001 A18 2.10501 -0.00003 0.00000 0.00006 0.00006 2.10507 A19 2.09789 0.00013 0.00000 0.00017 0.00016 2.09805 A20 2.09664 -0.00006 0.00000 -0.00000 0.00000 2.09664 A21 2.08865 -0.00006 0.00000 -0.00017 -0.00016 2.08849 A22 2.12243 0.00033 0.00000 0.00072 0.00071 2.12314 A23 2.07537 -0.00016 0.00000 -0.00016 -0.00016 2.07521 A24 2.08532 -0.00017 0.00000 -0.00057 -0.00057 2.08475 A25 2.17909 0.00048 0.00000 0.00499 0.00385 2.18294 A26 2.00489 -0.00051 0.00000 -0.00666 -0.00781 1.99709 A27 2.09881 0.00005 0.00000 -0.00064 -0.00179 2.09702 D1 -0.89625 0.00005 0.00000 0.03433 0.03433 -0.86192 D2 2.24320 0.00006 0.00000 0.03379 0.03379 2.27699 D3 1.17854 0.00000 0.00000 0.03163 0.03163 1.21017 D4 -1.96519 0.00001 0.00000 0.03108 0.03109 -1.93411 D5 -2.99989 0.00005 0.00000 0.03166 0.03166 -2.96823 D6 0.13957 0.00006 0.00000 0.03111 0.03112 0.17068 D7 -3.10689 -0.00075 0.00000 0.01065 0.01064 -3.09624 D8 -0.09070 0.00131 0.00000 -0.01402 -0.01406 -0.10476 D9 0.03679 -0.00076 0.00000 0.01119 0.01118 0.04797 D10 3.05297 0.00130 0.00000 -0.01348 -0.01353 3.03945 D11 3.10398 0.00027 0.00000 -0.00455 -0.00457 3.09941 D12 -0.02486 0.00016 0.00000 -0.00330 -0.00331 -0.02817 D13 -0.03967 0.00028 0.00000 -0.00507 -0.00509 -0.04475 D14 3.11468 0.00017 0.00000 -0.00382 -0.00383 3.11085 D15 -0.00869 0.00078 0.00000 -0.01056 -0.01055 -0.01924 D16 3.13518 0.00069 0.00000 -0.00883 -0.00881 3.12637 D17 -3.03201 -0.00116 0.00000 0.01218 0.01212 -3.01989 D18 0.11186 -0.00125 0.00000 0.01391 0.01386 0.12572 D19 -0.71718 0.00319 0.00000 0.02376 0.02381 -0.69337 D20 2.45453 0.00234 0.00000 0.11306 0.11302 2.56755 D21 2.30383 0.00510 0.00000 0.00000 0.00001 2.30384 D22 -0.80765 0.00425 0.00000 0.08930 0.08922 -0.71843 D23 -0.01779 -0.00031 0.00000 0.00335 0.00335 -0.01444 D24 3.13080 -0.00020 0.00000 0.00265 0.00265 3.13345 D25 3.12151 -0.00022 0.00000 0.00160 0.00159 3.12310 D26 -0.01309 -0.00011 0.00000 0.00090 0.00089 -0.01220 D27 0.01523 -0.00015 0.00000 0.00288 0.00289 0.01812 D28 -3.12470 0.00004 0.00000 -0.00004 -0.00003 -3.12474 D29 -3.13338 -0.00026 0.00000 0.00358 0.00359 -3.12979 D30 0.00987 -0.00007 0.00000 0.00067 0.00067 0.01054 D31 0.01415 0.00016 0.00000 -0.00196 -0.00196 0.01218 D32 -3.14027 0.00027 0.00000 -0.00321 -0.00323 3.13969 D33 -3.12910 -0.00002 0.00000 0.00094 0.00094 -3.12815 D34 -0.00033 0.00009 0.00000 -0.00031 -0.00032 -0.00065 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.129123 0.001800 NO RMS Displacement 0.023665 0.001200 NO Predicted change in Energy=-3.321595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004280 -0.180296 -0.001805 2 6 0 -0.014419 -0.038703 1.502435 3 6 0 1.168064 0.155728 2.251846 4 6 0 1.118393 0.228697 3.650283 5 6 0 -0.095211 0.134506 4.328395 6 6 0 -1.271116 -0.016979 3.594708 7 6 0 -1.224758 -0.094632 2.200541 8 1 0 -2.149285 -0.214545 1.640753 9 1 0 -2.228781 -0.076435 4.105153 10 1 0 -0.122623 0.184621 5.413072 11 1 0 2.043716 0.364538 4.206852 12 6 0 2.524876 0.106051 1.640294 13 8 0 2.877260 -0.682988 0.785848 14 1 0 3.267977 0.789148 2.111793 15 1 0 0.587994 0.613909 -0.480013 16 1 0 0.466313 -1.126599 -0.299650 17 1 0 -1.012550 -0.146021 -0.404721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511005 0.000000 3 C 2.558564 1.413395 0.000000 4 C 3.840087 2.442953 1.401220 0.000000 5 C 4.342767 2.832415 2.430714 1.393392 0.000000 6 C 3.819452 2.440772 2.789751 2.402749 1.394273 7 C 2.523529 1.398356 2.406431 2.774284 2.419947 8 H 2.708691 2.146556 3.393426 3.861657 3.400658 9 H 4.675944 3.417450 3.876494 3.391694 2.155563 10 H 5.428643 3.918503 3.414683 2.156268 1.086180 11 H 4.708390 3.422338 2.152305 1.088322 2.154692 12 C 3.021901 2.547150 1.489094 2.456276 3.753871 13 O 3.021110 3.048016 2.402903 3.482782 4.696117 14 H 4.007348 3.439590 2.197833 2.702178 4.080798 15 H 1.095521 2.172303 2.830099 4.181992 4.880305 16 H 1.094384 2.159197 2.940570 4.226584 4.829544 17 H 1.094285 2.155232 3.450142 4.596128 4.829347 6 7 8 9 10 6 C 0.000000 7 C 1.397098 0.000000 8 H 2.151314 1.087424 0.000000 9 H 1.086835 2.153124 2.469547 0.000000 10 H 2.160122 3.407791 4.300823 2.492930 0.000000 11 H 3.392402 3.862518 4.949895 4.296397 2.486034 12 C 4.271349 3.796564 4.685142 5.357805 4.609694 13 O 5.053938 4.378820 5.120200 6.120240 5.582405 14 H 4.842752 4.579696 5.529557 5.910758 4.770751 15 H 4.523014 3.312622 3.560432 5.425361 5.951278 16 H 4.406353 3.189926 3.382064 5.269598 5.890785 17 H 4.009855 2.614395 2.341116 4.671512 5.894744 11 12 13 14 15 11 H 0.000000 12 C 2.624033 0.000000 13 O 3.673605 1.215251 0.000000 14 H 2.463408 1.114061 2.019400 0.000000 15 H 4.914063 2.916356 2.919774 3.732355 0.000000 16 H 5.002025 3.085530 2.681000 4.163469 1.754054 17 H 5.555901 4.093777 4.103219 5.052752 1.773388 16 17 16 H 0.000000 17 H 1.777529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8667626 1.4726087 1.0021792 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0641138439 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.006086 0.004507 -0.005604 Rot= 0.999997 0.000246 -0.000670 -0.002382 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.883318294 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013982 0.000065969 0.000044975 2 6 0.000040127 0.000037058 -0.000032258 3 6 -0.001145808 -0.006520990 -0.002092288 4 6 -0.000041776 0.006279004 -0.000330713 5 6 -0.000010816 -0.000003881 -0.000005613 6 6 -0.000012849 -0.000009707 0.000006622 7 6 -0.000008601 -0.000004468 0.000052044 8 1 0.000011856 -0.000012909 -0.000002326 9 1 -0.000002311 -0.000002884 0.000001933 10 1 -0.000003837 0.000011963 0.000002970 11 1 -0.000016274 -0.000023005 0.000007756 12 6 0.003496734 -0.004865430 0.008076104 13 8 -0.002369709 0.005089452 -0.005630347 14 1 0.000028840 0.000024895 -0.000077948 15 1 0.000022039 -0.000005593 0.000004128 16 1 -0.000012460 -0.000045198 -0.000020381 17 1 0.000010863 -0.000014276 -0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.008076104 RMS 0.002223400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008597113 RMS 0.001284163 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-04 DEPred=-3.32D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.1905D+00 5.1135D-01 Trust test= 9.61D-01 RLast= 1.70D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.01095 0.01849 0.02049 0.02089 Eigenvalues --- 0.02161 0.02268 0.02397 0.02499 0.02786 Eigenvalues --- 0.04644 0.06668 0.06805 0.11841 0.14130 Eigenvalues --- 0.14647 0.15419 0.15660 0.15984 0.16081 Eigenvalues --- 0.16254 0.17429 0.21505 0.22135 0.22701 Eigenvalues --- 0.24478 0.25009 0.30697 0.32414 0.32864 Eigenvalues --- 0.33859 0.34164 0.34261 0.35185 0.35214 Eigenvalues --- 0.35275 0.35534 0.36695 0.42082 0.43550 Eigenvalues --- 0.47262 0.47680 0.49707 0.896741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.10276670D-06 EMin= 6.41049001D-04 Quartic linear search produced a step of -0.01743. Iteration 1 RMS(Cart)= 0.00877343 RMS(Int)= 0.00008956 Iteration 2 RMS(Cart)= 0.00009245 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000380 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 -0.00002 0.00001 -0.00015 -0.00014 2.85525 R2 2.07023 0.00001 0.00002 -0.00034 -0.00032 2.06991 R3 2.06809 0.00004 0.00000 0.00038 0.00039 2.06847 R4 2.06790 -0.00001 -0.00000 0.00006 0.00006 2.06795 R5 2.67093 -0.00012 -0.00004 0.00009 0.00004 2.67097 R6 2.64251 0.00003 0.00000 0.00005 0.00005 2.64256 R7 2.64792 -0.00003 -0.00003 0.00000 -0.00003 2.64789 R8 2.81398 0.00007 0.00010 -0.00011 -0.00001 2.81397 R9 2.63313 0.00002 0.00002 -0.00004 -0.00002 2.63311 R10 2.05663 -0.00001 -0.00000 -0.00002 -0.00002 2.05661 R11 2.63479 0.00004 0.00001 0.00000 0.00001 2.63480 R12 2.05258 0.00000 0.00000 0.00001 0.00001 2.05259 R13 2.64013 0.00004 0.00001 -0.00010 -0.00009 2.64004 R14 2.05382 0.00000 -0.00000 -0.00000 -0.00000 2.05382 R15 2.05493 -0.00001 0.00000 0.00001 0.00001 2.05494 R16 2.29649 -0.00003 -0.00001 0.00003 0.00001 2.29651 R17 2.10527 0.00000 -0.00000 -0.00004 -0.00004 2.10523 A1 1.95327 -0.00001 -0.00001 0.00089 0.00088 1.95415 A2 1.93606 0.00001 -0.00000 -0.00018 -0.00018 1.93587 A3 1.93063 0.00001 0.00002 -0.00001 0.00002 1.93065 A4 1.85784 0.00000 0.00005 -0.00056 -0.00052 1.85732 A5 1.88775 0.00001 -0.00004 0.00069 0.00064 1.88840 A6 1.89566 -0.00003 -0.00001 -0.00087 -0.00089 1.89477 A7 2.12985 -0.00000 -0.00004 0.00019 0.00015 2.13000 A8 2.09898 0.00010 0.00005 -0.00033 -0.00027 2.09870 A9 2.05436 -0.00010 -0.00001 0.00014 0.00013 2.05449 A10 2.10212 0.00023 0.00006 -0.00024 -0.00018 2.10194 A11 2.14119 -0.00022 -0.00007 -0.00157 -0.00164 2.13955 A12 2.03075 0.00028 0.00006 0.00183 0.00189 2.03265 A13 2.10953 -0.00011 -0.00005 0.00012 0.00007 2.10960 A14 2.07916 0.00007 0.00005 0.00005 0.00010 2.07926 A15 2.09449 0.00004 0.00000 -0.00017 -0.00017 2.09432 A16 2.07809 -0.00001 0.00002 0.00007 0.00009 2.07818 A17 2.10001 0.00001 -0.00002 0.00001 -0.00001 2.10000 A18 2.10507 0.00000 -0.00000 -0.00008 -0.00008 2.10499 A19 2.09805 0.00002 -0.00000 -0.00009 -0.00010 2.09796 A20 2.09664 -0.00001 -0.00000 0.00000 0.00000 2.09665 A21 2.08849 -0.00001 0.00000 0.00009 0.00009 2.08858 A22 2.12314 0.00001 -0.00001 0.00001 0.00000 2.12314 A23 2.07521 -0.00002 0.00000 -0.00009 -0.00009 2.07513 A24 2.08475 0.00001 0.00001 0.00008 0.00009 2.08484 A25 2.18294 0.00022 -0.00007 -0.00068 -0.00072 2.18222 A26 1.99709 0.00034 0.00014 0.00086 0.00101 1.99810 A27 2.09702 0.00021 0.00003 -0.00013 -0.00008 2.09694 D1 -0.86192 -0.00002 -0.00060 0.02371 0.02311 -0.83881 D2 2.27699 0.00006 -0.00059 0.02524 0.02465 2.30164 D3 1.21017 -0.00002 -0.00055 0.02347 0.02292 1.23309 D4 -1.93411 0.00006 -0.00054 0.02500 0.02445 -1.90965 D5 -2.96823 -0.00004 -0.00055 0.02224 0.02169 -2.94654 D6 0.17068 0.00004 -0.00054 0.02377 0.02323 0.19391 D7 -3.09624 -0.00097 -0.00019 0.00142 0.00124 -3.09500 D8 -0.10476 0.00140 0.00025 0.00180 0.00204 -0.10272 D9 0.04797 -0.00105 -0.00019 -0.00007 -0.00026 0.04771 D10 3.03945 0.00132 0.00024 0.00031 0.00054 3.03999 D11 3.09941 0.00035 0.00008 -0.00133 -0.00125 3.09816 D12 -0.02817 0.00020 0.00006 -0.00149 -0.00143 -0.02960 D13 -0.04475 0.00043 0.00009 0.00014 0.00022 -0.04453 D14 3.11085 0.00027 0.00007 -0.00002 0.00005 3.11090 D15 -0.01924 0.00106 0.00018 -0.00012 0.00006 -0.01918 D16 3.12637 0.00089 0.00015 -0.00031 -0.00016 3.12621 D17 -3.01989 -0.00112 -0.00021 -0.00020 -0.00041 -3.02030 D18 0.12572 -0.00129 -0.00024 -0.00039 -0.00063 0.12509 D19 -0.69337 0.00632 -0.00042 -0.00021 -0.00062 -0.69399 D20 2.56755 -0.00118 -0.00197 -0.00074 -0.00271 2.56484 D21 2.30384 0.00860 -0.00000 0.00000 -0.00000 2.30384 D22 -0.71843 0.00109 -0.00156 -0.00054 -0.00209 -0.72052 D23 -0.01444 -0.00041 -0.00006 0.00024 0.00018 -0.01426 D24 3.13345 -0.00028 -0.00005 0.00029 0.00024 3.13369 D25 3.12310 -0.00024 -0.00003 0.00043 0.00041 3.12350 D26 -0.01220 -0.00011 -0.00002 0.00048 0.00047 -0.01173 D27 0.01812 -0.00023 -0.00005 -0.00017 -0.00022 0.01790 D28 -3.12474 0.00006 0.00000 -0.00004 -0.00004 -3.12478 D29 -3.12979 -0.00035 -0.00006 -0.00021 -0.00028 -3.13007 D30 0.01054 -0.00006 -0.00001 -0.00009 -0.00010 0.01044 D31 0.01218 0.00021 0.00003 -0.00002 0.00001 0.01219 D32 3.13969 0.00037 0.00006 0.00013 0.00019 3.13988 D33 -3.12815 -0.00008 -0.00002 -0.00015 -0.00017 -3.12832 D34 -0.00065 0.00008 0.00001 0.00001 0.00001 -0.00063 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.038735 0.001800 NO RMS Displacement 0.008773 0.001200 NO Predicted change in Energy=-1.487874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005177 -0.181021 -0.001034 2 6 0 -0.013875 -0.038386 1.503029 3 6 0 1.168269 0.157207 2.252712 4 6 0 1.118039 0.229598 3.651143 5 6 0 -0.095614 0.133623 4.328892 6 6 0 -1.271175 -0.019312 3.594947 7 6 0 -1.224337 -0.096358 2.200809 8 1 0 -2.148508 -0.217240 1.640636 9 1 0 -2.228854 -0.080202 4.105195 10 1 0 -0.123394 0.183539 5.413573 11 1 0 2.042962 0.366199 4.208171 12 6 0 2.524187 0.109910 1.639003 13 8 0 2.875675 -0.678621 0.783709 14 1 0 3.267163 0.795173 2.107497 15 1 0 0.607428 0.599156 -0.478955 16 1 0 0.446815 -1.137742 -0.297286 17 1 0 -1.009829 -0.125523 -0.406258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510931 0.000000 3 C 2.558623 1.413417 0.000000 4 C 3.839982 2.442834 1.401204 0.000000 5 C 4.342513 2.832273 2.430736 1.393380 0.000000 6 C 3.819202 2.440756 2.789919 2.402803 1.394277 7 C 2.523288 1.398383 2.406565 2.774246 2.419845 8 H 2.708275 2.146528 3.393503 3.861623 3.400618 9 H 4.675701 3.417477 3.876661 3.391730 2.155569 10 H 5.428389 3.918367 3.414694 2.156256 1.086185 11 H 4.708441 3.422289 2.152344 1.088312 2.154570 12 C 3.019896 2.546025 1.489090 2.457699 3.754920 13 O 3.017148 3.045788 2.402460 3.483723 4.696447 14 H 4.004923 3.438810 2.198509 2.705818 4.084178 15 H 1.095349 2.172726 2.823449 4.177918 4.881227 16 H 1.094588 2.159156 2.949556 4.232050 4.828263 17 H 1.094315 2.155202 3.448793 4.595262 4.829554 6 7 8 9 10 6 C 0.000000 7 C 1.397052 0.000000 8 H 2.151330 1.087427 0.000000 9 H 1.086834 2.153138 2.469674 0.000000 10 H 2.160081 3.407679 4.300787 2.492864 0.000000 11 H 3.392369 3.862474 4.949855 4.296311 2.485852 12 C 4.271674 3.795999 4.684134 5.358139 4.611127 13 O 5.053129 4.376905 5.117578 6.119362 5.583313 14 H 4.844834 4.580078 5.529235 5.912976 4.774947 15 H 4.528613 3.319674 3.571323 5.433273 5.952203 16 H 4.399075 3.180834 3.367279 5.259224 5.889383 17 H 4.011138 2.616039 2.344094 4.673466 5.895059 11 12 13 14 15 11 H 0.000000 12 C 2.626383 0.000000 13 O 3.675867 1.215258 0.000000 14 H 2.468910 1.114040 2.019343 0.000000 15 H 4.907563 2.898115 2.893437 3.715152 0.000000 16 H 5.010855 3.101826 2.697906 4.180132 1.753742 17 H 5.554663 4.089962 4.101107 5.045722 1.773686 16 17 16 H 0.000000 17 H 1.777153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8690713 1.4724910 1.0023884 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0900074838 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001271 0.000928 0.000247 Rot= 1.000000 -0.000117 -0.000115 -0.000482 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.883319485 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015600 0.000049394 -0.000029569 2 6 0.000088221 -0.000001197 0.000013501 3 6 -0.001244875 -0.006550832 -0.002212415 4 6 0.000047394 0.006274422 -0.000291947 5 6 0.000020782 -0.000002431 -0.000003626 6 6 -0.000021944 -0.000009467 -0.000029791 7 6 -0.000035994 0.000025470 0.000045541 8 1 0.000001311 -0.000006364 0.000002287 9 1 -0.000003804 -0.000001660 -0.000001821 10 1 0.000007074 0.000003222 0.000000280 11 1 -0.000001439 -0.000005046 -0.000000134 12 6 0.003526168 -0.004779845 0.008076399 13 8 -0.002367767 0.005051887 -0.005586292 14 1 0.000004861 -0.000001656 0.000001831 15 1 -0.000018474 -0.000001523 0.000015800 16 1 -0.000014348 -0.000019951 -0.000002770 17 1 -0.000002764 -0.000024426 0.000002727 ------------------------------------------------------------------- Cartesian Forces: Max 0.008076399 RMS 0.002221449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008545094 RMS 0.001275537 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 23 out of 61 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 DE= -1.19D-06 DEPred=-1.49D-06 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 1.1905D+00 1.7257D-01 Trust test= 8.01D-01 RLast= 5.75D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00079 0.01094 0.01842 0.02049 0.02083 Eigenvalues --- 0.02161 0.02266 0.02396 0.02494 0.02786 Eigenvalues --- 0.04653 0.06608 0.06809 0.11840 0.13982 Eigenvalues --- 0.14628 0.15417 0.15641 0.15988 0.16086 Eigenvalues --- 0.16254 0.17286 0.21580 0.22146 0.22696 Eigenvalues --- 0.24427 0.25431 0.30698 0.32424 0.32858 Eigenvalues --- 0.33852 0.34150 0.34281 0.35185 0.35213 Eigenvalues --- 0.35274 0.35533 0.36313 0.42072 0.43560 Eigenvalues --- 0.47268 0.47696 0.49543 0.896331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.84816124D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72824 0.27176 Iteration 1 RMS(Cart)= 0.00234017 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85525 0.00001 0.00004 0.00001 0.00004 2.85529 R2 2.06991 -0.00002 0.00009 -0.00005 0.00003 2.06995 R3 2.06847 0.00001 -0.00011 0.00007 -0.00004 2.06844 R4 2.06795 0.00000 -0.00002 0.00001 -0.00001 2.06795 R5 2.67097 -0.00010 -0.00001 -0.00008 -0.00009 2.67088 R6 2.64256 0.00005 -0.00001 0.00013 0.00011 2.64267 R7 2.64789 -0.00004 0.00001 0.00005 0.00006 2.64795 R8 2.81397 0.00002 0.00000 0.00010 0.00010 2.81407 R9 2.63311 -0.00001 0.00001 -0.00003 -0.00003 2.63308 R10 2.05661 -0.00000 0.00001 -0.00001 -0.00001 2.05661 R11 2.63480 0.00008 -0.00000 0.00003 0.00003 2.63483 R12 2.05259 0.00000 -0.00000 0.00000 0.00000 2.05259 R13 2.64004 0.00003 0.00002 -0.00009 -0.00007 2.63997 R14 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R15 2.05494 -0.00000 -0.00000 -0.00001 -0.00001 2.05493 R16 2.29651 -0.00003 -0.00000 -0.00003 -0.00003 2.29648 R17 2.10523 0.00000 0.00001 -0.00000 0.00001 2.10524 A1 1.95415 -0.00001 -0.00024 0.00006 -0.00018 1.95396 A2 1.93587 0.00000 0.00005 0.00003 0.00008 1.93595 A3 1.93065 -0.00000 -0.00000 -0.00004 -0.00005 1.93060 A4 1.85732 0.00002 0.00014 0.00016 0.00030 1.85762 A5 1.88840 0.00001 -0.00018 0.00011 -0.00006 1.88833 A6 1.89477 -0.00002 0.00024 -0.00031 -0.00007 1.89470 A7 2.13000 0.00011 -0.00004 0.00011 0.00007 2.13006 A8 2.09870 0.00004 0.00007 -0.00014 -0.00006 2.09864 A9 2.05449 -0.00014 -0.00003 0.00003 -0.00000 2.05448 A10 2.10194 0.00027 0.00005 -0.00010 -0.00005 2.10189 A11 2.13955 0.00001 0.00045 -0.00030 0.00015 2.13969 A12 2.03265 -0.00000 -0.00051 0.00046 -0.00006 2.03259 A13 2.10960 -0.00014 -0.00002 0.00007 0.00005 2.10965 A14 2.07926 0.00007 -0.00003 0.00001 -0.00002 2.07924 A15 2.09432 0.00007 0.00005 -0.00008 -0.00003 2.09429 A16 2.07818 -0.00001 -0.00002 0.00003 0.00001 2.07819 A17 2.10000 0.00000 0.00000 -0.00004 -0.00004 2.09996 A18 2.10499 0.00001 0.00002 0.00001 0.00003 2.10502 A19 2.09796 0.00004 0.00003 -0.00008 -0.00006 2.09790 A20 2.09665 -0.00002 -0.00000 0.00004 0.00004 2.09669 A21 2.08858 -0.00002 -0.00002 0.00005 0.00002 2.08860 A22 2.12314 0.00001 -0.00000 0.00005 0.00005 2.12320 A23 2.07513 -0.00000 0.00002 -0.00006 -0.00003 2.07509 A24 2.08484 0.00000 -0.00002 -0.00000 -0.00003 2.08481 A25 2.18222 0.00025 0.00020 -0.00010 0.00010 2.18231 A26 1.99810 0.00025 -0.00028 0.00021 -0.00006 1.99804 A27 2.09694 0.00025 0.00002 -0.00006 -0.00004 2.09690 D1 -0.83881 -0.00005 -0.00628 -0.00005 -0.00633 -0.84514 D2 2.30164 0.00003 -0.00670 -0.00011 -0.00681 2.29483 D3 1.23309 -0.00003 -0.00623 0.00020 -0.00603 1.22706 D4 -1.90965 0.00004 -0.00665 0.00014 -0.00651 -1.91616 D5 -2.94654 -0.00005 -0.00589 -0.00020 -0.00610 -2.95263 D6 0.19391 0.00002 -0.00631 -0.00026 -0.00658 0.18733 D7 -3.09500 -0.00097 -0.00034 -0.00028 -0.00062 -3.09562 D8 -0.10272 0.00137 -0.00055 0.00024 -0.00032 -0.10304 D9 0.04771 -0.00104 0.00007 -0.00022 -0.00015 0.04756 D10 3.03999 0.00130 -0.00015 0.00030 0.00015 3.04014 D11 3.09816 0.00034 0.00034 0.00010 0.00044 3.09860 D12 -0.02960 0.00020 0.00039 0.00031 0.00070 -0.02890 D13 -0.04453 0.00041 -0.00006 0.00004 -0.00002 -0.04455 D14 3.11090 0.00027 -0.00001 0.00025 0.00024 3.11114 D15 -0.01918 0.00106 -0.00002 0.00022 0.00020 -0.01897 D16 3.12621 0.00090 0.00004 -0.00008 -0.00004 3.12617 D17 -3.02030 -0.00113 0.00011 -0.00021 -0.00009 -3.02040 D18 0.12509 -0.00129 0.00017 -0.00051 -0.00034 0.12475 D19 -0.69399 0.00628 0.00017 -0.00045 -0.00029 -0.69428 D20 2.56484 -0.00112 0.00074 -0.00095 -0.00022 2.56462 D21 2.30384 0.00855 0.00000 0.00000 0.00000 2.30384 D22 -0.72052 0.00115 0.00057 -0.00049 0.00007 -0.72045 D23 -0.01426 -0.00042 -0.00005 -0.00005 -0.00009 -0.01435 D24 3.13369 -0.00029 -0.00007 -0.00004 -0.00011 3.13358 D25 3.12350 -0.00026 -0.00011 0.00026 0.00015 3.12365 D26 -0.01173 -0.00012 -0.00013 0.00026 0.00014 -0.01159 D27 0.01790 -0.00022 0.00006 -0.00013 -0.00007 0.01783 D28 -3.12478 0.00007 0.00001 -0.00010 -0.00008 -3.12486 D29 -3.13007 -0.00035 0.00008 -0.00013 -0.00006 -3.13012 D30 0.01044 -0.00006 0.00003 -0.00010 -0.00007 0.01037 D31 0.01219 0.00022 -0.00000 0.00013 0.00013 0.01232 D32 3.13988 0.00037 -0.00005 -0.00008 -0.00013 3.13974 D33 -3.12832 -0.00007 0.00004 0.00010 0.00014 -3.12818 D34 -0.00063 0.00008 -0.00000 -0.00011 -0.00012 -0.00075 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010463 0.001800 NO RMS Displacement 0.002340 0.001200 NO Predicted change in Energy=-1.476463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005082 -0.180722 -0.001126 2 6 0 -0.013792 -0.038516 1.503002 3 6 0 1.168382 0.156585 2.252680 4 6 0 1.118044 0.229304 3.651121 5 6 0 -0.095658 0.133903 4.328833 6 6 0 -1.271273 -0.018678 3.594870 7 6 0 -1.224355 -0.095851 2.200778 8 1 0 -2.148523 -0.216577 1.640577 9 1 0 -2.229005 -0.079200 4.105070 10 1 0 -0.123410 0.183979 5.413508 11 1 0 2.042995 0.365481 4.208200 12 6 0 2.524426 0.108813 1.639157 13 8 0 2.875943 -0.679939 0.784100 14 1 0 3.267475 0.793969 2.107700 15 1 0 0.602301 0.603289 -0.479128 16 1 0 0.452015 -1.134779 -0.297954 17 1 0 -1.010518 -0.131060 -0.405606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510954 0.000000 3 C 2.558649 1.413371 0.000000 4 C 3.840015 2.442784 1.401234 0.000000 5 C 4.342543 2.832269 2.430786 1.393365 0.000000 6 C 3.819231 2.440812 2.790001 2.402810 1.394294 7 C 2.523312 1.398442 2.406576 2.774176 2.419785 8 H 2.708227 2.146558 3.393491 3.861549 3.400561 9 H 4.675714 3.417540 3.876749 3.391752 2.155610 10 H 5.428423 3.918364 3.414719 2.156217 1.086185 11 H 4.708487 3.422234 2.152357 1.088309 2.154534 12 C 3.020174 2.546134 1.489144 2.457728 3.754973 13 O 3.017887 3.046115 2.402554 3.483782 4.696582 14 H 4.005045 3.438809 2.198516 2.705744 4.084089 15 H 1.095368 2.172631 2.825380 4.179092 4.880979 16 H 1.094569 2.159216 2.947294 4.230781 4.828733 17 H 1.094310 2.155183 3.449179 4.595397 4.829295 6 7 8 9 10 6 C 0.000000 7 C 1.397014 0.000000 8 H 2.151277 1.087423 0.000000 9 H 1.086838 2.153120 2.469631 0.000000 10 H 2.160117 3.407640 4.300760 2.492950 0.000000 11 H 3.392363 3.862401 4.949779 4.296320 2.485764 12 C 4.271815 3.796138 4.684265 5.358282 4.611118 13 O 5.053424 4.377280 5.117961 6.119659 5.583358 14 H 4.844823 4.580064 5.529236 5.912969 4.774783 15 H 4.527094 3.317736 3.568244 5.431110 5.951944 16 H 4.401078 3.183277 3.371023 5.262009 5.889910 17 H 4.010540 2.615379 2.342911 4.672644 5.894769 11 12 13 14 15 11 H 0.000000 12 C 2.626335 0.000000 13 O 3.675753 1.215243 0.000000 14 H 2.468816 1.114044 2.019312 0.000000 15 H 4.909501 2.902792 2.900323 3.719031 0.000000 16 H 5.008734 3.097387 2.693167 4.175411 1.753936 17 H 5.554971 4.090773 4.101372 5.047140 1.773658 16 17 16 H 0.000000 17 H 1.777089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8687976 1.4724028 1.0023230 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0823437396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000359 -0.000209 -0.000018 Rot= 1.000000 0.000024 0.000030 0.000148 Ang= 0.02 deg. 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) = -384.883319626 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004965 -0.000010570 -0.000010946 2 6 0.000006409 0.000005808 0.000010581 3 6 -0.001220138 -0.006519586 -0.002183995 4 6 0.000067032 0.006248867 -0.000316627 5 6 0.000003790 -0.000000278 -0.000001766 6 6 -0.000003658 -0.000001128 0.000000389 7 6 -0.000002836 -0.000001259 0.000003678 8 1 0.000001271 0.000000193 -0.000001124 9 1 -0.000000149 0.000000081 -0.000001813 10 1 0.000003481 0.000002496 0.000000418 11 1 0.000000821 0.000000457 0.000000138 12 6 0.003504751 -0.004769163 0.008093811 13 8 -0.002362334 0.005037829 -0.005598630 14 1 0.000003040 -0.000000680 0.000000490 15 1 0.000001195 0.000001895 0.000001483 16 1 0.000000705 0.000002041 0.000001866 17 1 0.000001584 0.000002997 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.008093811 RMS 0.002217401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008540954 RMS 0.001274852 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 23 out of 61 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= -1.41D-07 DEPred=-1.48D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.57D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00086 0.01094 0.01851 0.02049 0.02076 Eigenvalues --- 0.02159 0.02268 0.02397 0.02515 0.02788 Eigenvalues --- 0.04669 0.06697 0.06804 0.11841 0.14081 Eigenvalues --- 0.14606 0.15406 0.15609 0.15982 0.16058 Eigenvalues --- 0.16255 0.17386 0.21419 0.22133 0.22453 Eigenvalues --- 0.24385 0.25207 0.30609 0.32401 0.32864 Eigenvalues --- 0.33881 0.34153 0.34251 0.35183 0.35207 Eigenvalues --- 0.35272 0.35438 0.35801 0.42073 0.43486 Eigenvalues --- 0.47268 0.47724 0.49503 0.892121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.29211614D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90903 0.08421 0.00676 Iteration 1 RMS(Cart)= 0.00016052 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 0.00001 -0.00000 0.00002 0.00002 2.85531 R2 2.06995 0.00000 -0.00000 -0.00000 -0.00000 2.06994 R3 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R4 2.06795 -0.00000 0.00000 -0.00001 -0.00001 2.06794 R5 2.67088 -0.00007 0.00001 -0.00003 -0.00002 2.67086 R6 2.64267 0.00000 -0.00001 0.00002 0.00001 2.64268 R7 2.64795 -0.00006 -0.00001 0.00002 0.00001 2.64796 R8 2.81407 0.00001 -0.00001 0.00002 0.00001 2.81409 R9 2.63308 -0.00000 0.00000 -0.00002 -0.00001 2.63306 R10 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R11 2.63483 0.00007 -0.00000 0.00001 0.00001 2.63484 R12 2.05259 0.00000 -0.00000 0.00000 0.00000 2.05259 R13 2.63997 0.00006 0.00001 -0.00001 -0.00000 2.63997 R14 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R15 2.05493 -0.00000 0.00000 -0.00000 -0.00000 2.05493 R16 2.29648 -0.00001 0.00000 -0.00002 -0.00001 2.29646 R17 2.10524 0.00000 -0.00000 0.00001 0.00001 2.10524 A1 1.95396 -0.00000 0.00001 -0.00003 -0.00002 1.95395 A2 1.93595 -0.00000 -0.00001 -0.00000 -0.00001 1.93594 A3 1.93060 -0.00000 0.00000 -0.00001 -0.00001 1.93059 A4 1.85762 0.00000 -0.00002 0.00002 0.00000 1.85762 A5 1.88833 0.00000 0.00000 0.00001 0.00001 1.88834 A6 1.89470 0.00000 0.00001 0.00001 0.00002 1.89472 A7 2.13006 0.00007 -0.00001 0.00001 0.00000 2.13007 A8 2.09864 0.00007 0.00001 -0.00002 -0.00001 2.09863 A9 2.05448 -0.00014 -0.00000 0.00001 0.00001 2.05449 A10 2.10189 0.00029 0.00001 -0.00002 -0.00002 2.10188 A11 2.13969 -0.00000 -0.00000 0.00006 0.00006 2.13975 A12 2.03259 -0.00000 -0.00001 -0.00004 -0.00004 2.03254 A13 2.10965 -0.00014 -0.00001 0.00002 0.00002 2.10967 A14 2.07924 0.00007 0.00000 -0.00001 -0.00001 2.07923 A15 2.09429 0.00007 0.00000 -0.00001 -0.00001 2.09428 A16 2.07819 -0.00002 -0.00000 -0.00000 -0.00000 2.07819 A17 2.09996 0.00001 0.00000 -0.00003 -0.00002 2.09993 A18 2.10502 0.00001 -0.00000 0.00003 0.00003 2.10505 A19 2.09790 0.00005 0.00001 -0.00002 -0.00001 2.09789 A20 2.09669 -0.00002 -0.00000 0.00002 0.00002 2.09670 A21 2.08860 -0.00003 -0.00000 -0.00000 -0.00000 2.08860 A22 2.12320 -0.00000 -0.00000 0.00001 0.00001 2.12320 A23 2.07509 -0.00000 0.00000 -0.00002 -0.00001 2.07508 A24 2.08481 0.00001 0.00000 0.00000 0.00001 2.08482 A25 2.18231 0.00025 -0.00000 0.00001 0.00001 2.18232 A26 1.99804 0.00025 -0.00000 0.00000 0.00000 1.99804 A27 2.09690 0.00025 0.00000 -0.00002 -0.00001 2.09689 D1 -0.84514 -0.00004 0.00042 -0.00002 0.00040 -0.84474 D2 2.29483 0.00004 0.00045 0.00000 0.00045 2.29528 D3 1.22706 -0.00004 0.00039 -0.00000 0.00039 1.22745 D4 -1.91616 0.00004 0.00043 0.00001 0.00044 -1.91572 D5 -2.95263 -0.00004 0.00041 -0.00000 0.00040 -2.95223 D6 0.18733 0.00004 0.00044 0.00002 0.00046 0.18779 D7 -3.09562 -0.00096 0.00005 0.00001 0.00006 -3.09556 D8 -0.10304 0.00137 0.00002 0.00003 0.00005 -0.10299 D9 0.04756 -0.00103 0.00002 -0.00001 0.00001 0.04757 D10 3.04014 0.00130 -0.00002 0.00001 -0.00000 3.04013 D11 3.09860 0.00034 -0.00003 0.00000 -0.00003 3.09857 D12 -0.02890 0.00019 -0.00005 -0.00000 -0.00006 -0.02896 D13 -0.04455 0.00042 0.00000 0.00002 0.00002 -0.04453 D14 3.11114 0.00026 -0.00002 0.00001 -0.00001 3.11113 D15 -0.01897 0.00105 -0.00002 -0.00002 -0.00004 -0.01901 D16 3.12617 0.00090 0.00000 0.00001 0.00001 3.12619 D17 -3.02040 -0.00113 0.00001 -0.00004 -0.00003 -3.02043 D18 0.12475 -0.00129 0.00003 -0.00002 0.00002 0.12477 D19 -0.69428 0.00628 0.00003 -0.00001 0.00001 -0.69427 D20 2.56462 -0.00112 0.00004 0.00001 0.00004 2.56467 D21 2.30384 0.00854 -0.00000 0.00000 0.00000 2.30384 D22 -0.72045 0.00115 0.00001 0.00003 0.00003 -0.72041 D23 -0.01435 -0.00041 0.00001 0.00002 0.00003 -0.01432 D24 3.13358 -0.00028 0.00001 0.00006 0.00007 3.13365 D25 3.12365 -0.00026 -0.00002 -0.00000 -0.00002 3.12364 D26 -0.01159 -0.00013 -0.00002 0.00004 0.00002 -0.01157 D27 0.01783 -0.00022 0.00001 -0.00001 -0.00000 0.01783 D28 -3.12486 0.00007 0.00001 0.00001 0.00001 -3.12485 D29 -3.13012 -0.00035 0.00001 -0.00005 -0.00004 -3.13017 D30 0.01037 -0.00006 0.00001 -0.00003 -0.00002 0.01034 D31 0.01232 0.00021 -0.00001 -0.00001 -0.00002 0.01230 D32 3.13974 0.00037 0.00001 -0.00001 0.00000 3.13975 D33 -3.12818 -0.00007 -0.00001 -0.00003 -0.00004 -3.12822 D34 -0.00075 0.00008 0.00001 -0.00002 -0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-5.637666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4134 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3984 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4012 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4891 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.397 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2152 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9539 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9218 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.615 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4337 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1935 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0437 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.2429 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.7133 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4295 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.5954 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4588 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8741 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.1316 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.994 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.0715 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3186 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6089 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2008 -DE/DX = 0.0001 ! ! A20 A(5,6,9) 120.1313 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.668 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6501 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8941 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4509 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.0373 -DE/DX = 0.0003 ! ! A26 A(3,12,14) 114.4791 -DE/DX = 0.0003 ! ! A27 A(13,12,14) 120.1437 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -48.4229 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 131.484 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 70.3053 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -109.7879 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -169.1734 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 10.7334 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.3661 -DE/DX = -0.001 ! ! D8 D(1,2,3,12) -5.9038 -DE/DX = 0.0014 ! ! D9 D(7,2,3,4) 2.7248 -DE/DX = -0.001 ! ! D10 D(7,2,3,12) 174.1871 -DE/DX = 0.0013 ! ! D11 D(1,2,7,6) 177.5369 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -1.6558 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.5523 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.255 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -1.0871 -DE/DX = 0.0011 ! ! D16 D(2,3,4,11) 179.1165 -DE/DX = 0.0009 ! ! D17 D(12,3,4,5) -173.0559 -DE/DX = -0.0011 ! ! D18 D(12,3,4,11) 7.1476 -DE/DX = -0.0013 ! ! D19 D(2,3,12,13) -39.7791 -DE/DX = 0.0063 ! ! D20 D(2,3,12,14) 146.9421 -DE/DX = -0.0011 ! ! D21 D(4,3,12,13) 132.0001 -DE/DX = 0.0085 ! ! D22 D(4,3,12,14) -41.2787 -DE/DX = 0.0011 ! ! D23 D(3,4,5,6) -0.8224 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.541 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 178.9722 -DE/DX = -0.0003 ! ! D26 D(11,4,5,10) -0.6643 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 1.0216 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.0415 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.3429 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.5939 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.7058 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) 179.8941 -DE/DX = 0.0004 ! ! D33 D(9,6,7,2) -179.2313 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) -0.043 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127966 RMS(Int)= 0.00772780 Iteration 2 RMS(Cart)= 0.00024077 RMS(Int)= 0.00772340 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00772340 Iteration 1 RMS(Cart)= 0.00478965 RMS(Int)= 0.00327562 Iteration 2 RMS(Cart)= 0.00203285 RMS(Int)= 0.00365361 Iteration 3 RMS(Cart)= 0.00086219 RMS(Int)= 0.00400529 Iteration 4 RMS(Cart)= 0.00036561 RMS(Int)= 0.00417959 Iteration 5 RMS(Cart)= 0.00015503 RMS(Int)= 0.00425736 Iteration 6 RMS(Cart)= 0.00006574 RMS(Int)= 0.00429098 Iteration 7 RMS(Cart)= 0.00002787 RMS(Int)= 0.00430535 Iteration 8 RMS(Cart)= 0.00001182 RMS(Int)= 0.00431146 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00431405 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00431516 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010514 -0.188577 0.001707 2 6 0 -0.011260 -0.047583 1.505919 3 6 0 1.169540 0.136744 2.259718 4 6 0 1.117642 0.223034 3.656973 5 6 0 -0.098169 0.136338 4.332098 6 6 0 -1.272787 -0.014916 3.595518 7 6 0 -1.223534 -0.096267 2.201378 8 1 0 -2.147363 -0.211629 1.639487 9 1 0 -2.232074 -0.067864 4.103637 10 1 0 -0.128672 0.193567 5.416347 11 1 0 2.041914 0.361001 4.214742 12 6 0 2.526346 0.098880 1.647166 13 8 0 2.859400 -0.624191 0.728650 14 1 0 3.266323 0.786732 2.116631 15 1 0 0.615647 0.590797 -0.473924 16 1 0 0.450189 -1.146109 -0.294783 17 1 0 -1.003525 -0.129957 -0.405482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510963 0.000000 3 C 2.558865 1.412967 0.000000 4 C 3.841371 2.444317 1.400879 0.000000 5 C 4.343923 2.833490 2.429371 1.393379 0.000000 6 C 3.820014 2.441095 2.787889 2.403029 1.394688 7 C 2.523876 1.398442 2.405099 2.775214 2.420850 8 H 2.709112 2.146552 3.392328 3.862569 3.401533 9 H 4.676495 3.417684 3.874646 3.391862 2.155793 10 H 5.429893 3.919615 3.413633 2.156285 1.086187 11 H 4.709383 3.423476 2.152544 1.088310 2.155040 12 C 3.019864 2.545751 1.489153 2.457476 3.754776 13 O 2.972264 3.029408 2.403917 3.510924 4.723394 14 H 4.003052 3.436801 2.199877 2.703191 4.080577 15 H 1.095370 2.172630 2.825909 4.177507 4.879950 16 H 1.094571 2.159219 2.947652 4.235142 4.832535 17 H 1.094310 2.155186 3.449149 4.596465 4.830656 6 7 8 9 10 6 C 0.000000 7 C 1.397380 0.000000 8 H 2.151659 1.087423 0.000000 9 H 1.086839 2.153265 2.469793 0.000000 10 H 2.160528 3.408629 4.301623 2.493161 0.000000 11 H 3.392933 3.863402 4.950745 4.296887 2.486630 12 C 4.271117 3.795634 4.684019 5.357669 4.611379 13 O 5.066075 4.372411 5.105634 6.133771 5.618880 14 H 4.840792 4.576645 5.525612 5.908544 4.771369 15 H 4.526967 3.318416 3.569960 5.431152 5.950387 16 H 4.402578 3.183447 3.370746 5.263387 5.894644 17 H 4.011700 2.616344 2.344554 4.673900 5.896077 11 12 13 14 15 11 H 0.000000 12 C 2.625992 0.000000 13 O 3.713721 1.215495 0.000000 14 H 2.466272 1.114048 2.020589 0.000000 15 H 4.906184 2.896857 2.820782 3.711530 0.000000 16 H 5.014059 3.103481 2.669103 4.181077 1.753941 17 H 5.555376 4.089709 4.056194 5.043112 1.773665 16 17 16 H 0.000000 17 H 1.777105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8986932 1.4681327 0.9997075 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1979164994 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.015750 0.013852 -0.002980 Rot= 0.999995 -0.001670 -0.001605 -0.001936 Ang= -0.35 deg. 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) = -384.884533677 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294542 -0.000157304 -0.000020228 2 6 -0.000168513 -0.000689846 -0.000387717 3 6 0.002112095 -0.006268883 -0.000665575 4 6 -0.001107910 0.005292629 0.000224932 5 6 0.000132497 0.000191347 0.000096012 6 6 0.000163529 0.000095158 -0.000216350 7 6 -0.000068171 0.000155360 0.000289906 8 1 0.000006922 0.000013654 0.000016521 9 1 0.000004116 -0.000064838 0.000004580 10 1 -0.000091368 0.000014260 0.000014862 11 1 0.000003915 -0.000153362 -0.000079450 12 6 -0.000259138 0.001007806 0.000947579 13 8 -0.000985777 0.003042849 -0.002626651 14 1 0.000660298 -0.002439586 0.002264623 15 1 0.000061227 -0.000226173 0.000096893 16 1 -0.000008495 0.000191912 -0.000105273 17 1 -0.000160683 -0.000004983 0.000145336 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268883 RMS 0.001437233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809038 RMS 0.000935982 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.01089 0.01851 0.02049 0.02076 Eigenvalues --- 0.02159 0.02268 0.02396 0.02515 0.02788 Eigenvalues --- 0.04658 0.06697 0.06804 0.11841 0.14091 Eigenvalues --- 0.14607 0.15407 0.15609 0.15982 0.16059 Eigenvalues --- 0.16255 0.17395 0.21423 0.22133 0.22462 Eigenvalues --- 0.24398 0.25215 0.30611 0.32401 0.32865 Eigenvalues --- 0.33881 0.34153 0.34251 0.35183 0.35208 Eigenvalues --- 0.35272 0.35438 0.35801 0.42081 0.43495 Eigenvalues --- 0.47269 0.47724 0.49503 0.892121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.87005284D-04 EMin= 8.56429162D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01976299 RMS(Int)= 0.00083813 Iteration 2 RMS(Cart)= 0.00077620 RMS(Int)= 0.00019761 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019761 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85531 -0.00010 0.00000 -0.00088 -0.00088 2.85443 R2 2.06995 -0.00017 0.00000 -0.00078 -0.00078 2.06917 R3 2.06844 -0.00014 0.00000 0.00008 0.00008 2.06852 R4 2.06795 0.00009 0.00000 0.00027 0.00027 2.06821 R5 2.67012 0.00083 0.00000 0.00248 0.00248 2.67261 R6 2.64267 0.00015 0.00000 0.00022 0.00022 2.64289 R7 2.64728 0.00068 0.00000 0.00179 0.00180 2.64907 R8 2.81409 -0.00081 0.00000 -0.00519 -0.00519 2.80890 R9 2.63310 -0.00020 0.00000 -0.00095 -0.00095 2.63215 R10 2.05661 -0.00006 0.00000 -0.00003 -0.00003 2.05658 R11 2.63558 -0.00026 0.00000 -0.00030 -0.00031 2.63527 R12 2.05260 0.00002 0.00000 -0.00006 -0.00006 2.05254 R13 2.64067 -0.00027 0.00000 -0.00074 -0.00074 2.63992 R14 2.05383 0.00000 0.00000 0.00006 0.00006 2.05389 R15 2.05493 -0.00002 0.00000 -0.00002 -0.00002 2.05492 R16 2.29695 -0.00010 0.00000 0.00062 0.00062 2.29758 R17 2.10525 -0.00011 0.00000 0.00006 0.00006 2.10530 A1 1.95395 -0.00001 0.00000 0.00069 0.00069 1.95463 A2 1.93594 0.00024 0.00000 0.00050 0.00050 1.93644 A3 1.93059 -0.00028 0.00000 -0.00135 -0.00135 1.92924 A4 1.85762 -0.00016 0.00000 -0.00232 -0.00232 1.85530 A5 1.88834 0.00018 0.00000 0.00254 0.00254 1.89088 A6 1.89472 0.00004 0.00000 -0.00004 -0.00004 1.89469 A7 2.13085 0.00084 0.00000 0.00225 0.00225 2.13310 A8 2.09940 -0.00068 0.00000 -0.00282 -0.00282 2.09658 A9 2.05293 -0.00015 0.00000 0.00057 0.00058 2.05350 A10 2.10503 -0.00059 0.00000 -0.00343 -0.00346 2.10157 A11 2.13964 0.00040 0.00000 0.00282 0.00277 2.14240 A12 2.03264 0.00038 0.00000 -0.00113 -0.00118 2.03146 A13 2.10803 0.00044 0.00000 0.00270 0.00271 2.11074 A14 2.08005 -0.00029 0.00000 -0.00249 -0.00249 2.07757 A15 2.09510 -0.00015 0.00000 -0.00022 -0.00022 2.09488 A16 2.07800 -0.00011 0.00000 -0.00079 -0.00079 2.07721 A17 2.10004 0.00015 0.00000 0.00087 0.00087 2.10091 A18 2.10511 -0.00004 0.00000 -0.00007 -0.00007 2.10504 A19 2.09848 0.00012 0.00000 0.00008 0.00007 2.09855 A20 2.09640 -0.00006 0.00000 0.00001 0.00001 2.09642 A21 2.08830 -0.00006 0.00000 -0.00009 -0.00008 2.08821 A22 2.12314 0.00031 0.00000 0.00069 0.00069 2.12383 A23 2.07508 -0.00015 0.00000 -0.00017 -0.00016 2.07492 A24 2.08490 -0.00016 0.00000 -0.00054 -0.00054 2.08436 A25 2.18416 0.00047 0.00000 0.00479 0.00379 2.18795 A26 2.00000 -0.00048 0.00000 -0.00596 -0.00697 1.99304 A27 2.09872 0.00003 0.00000 -0.00074 -0.00175 2.09697 D1 -0.84520 0.00004 0.00000 0.01866 0.01866 -0.82653 D2 2.29574 0.00005 0.00000 0.01775 0.01775 2.31349 D3 1.22699 -0.00000 0.00000 0.01652 0.01652 1.24351 D4 -1.91526 0.00001 0.00000 0.01561 0.01561 -1.89965 D5 -2.95269 0.00002 0.00000 0.01590 0.01590 -2.93679 D6 0.18825 0.00003 0.00000 0.01499 0.01499 0.20324 D7 -3.10734 -0.00071 0.00000 0.00834 0.00833 -3.09901 D8 -0.08622 0.00128 0.00000 -0.00956 -0.00958 -0.09580 D9 0.03489 -0.00072 0.00000 0.00923 0.00922 0.04411 D10 3.05601 0.00127 0.00000 -0.00867 -0.00869 3.04732 D11 3.10278 0.00027 0.00000 -0.00272 -0.00273 3.10005 D12 -0.02663 0.00016 0.00000 -0.00142 -0.00143 -0.02806 D13 -0.03944 0.00028 0.00000 -0.00359 -0.00360 -0.04304 D14 3.11433 0.00017 0.00000 -0.00229 -0.00230 3.11203 D15 -0.00607 0.00072 0.00000 -0.00945 -0.00945 -0.01552 D16 3.13723 0.00065 0.00000 -0.00874 -0.00873 3.12849 D17 -3.03431 -0.00116 0.00000 0.00711 0.00708 -3.02723 D18 0.10898 -0.00123 0.00000 0.00782 0.00780 0.11678 D19 -0.61725 0.00295 0.00000 0.01737 0.01741 -0.59984 D20 2.55087 0.00231 0.00000 0.10118 0.10114 2.65202 D21 2.40855 0.00481 0.00000 0.00000 0.00001 2.40856 D22 -0.70651 0.00417 0.00000 0.08380 0.08374 -0.62277 D23 -0.01940 -0.00027 0.00000 0.00362 0.00363 -0.01577 D24 3.13018 -0.00018 0.00000 0.00230 0.00231 3.13249 D25 3.12048 -0.00020 0.00000 0.00290 0.00290 3.12338 D26 -0.01313 -0.00011 0.00000 0.00158 0.00158 -0.01154 D27 0.01518 -0.00016 0.00000 0.00212 0.00212 0.01731 D28 -3.12399 0.00002 0.00000 -0.00097 -0.00096 -3.12495 D29 -3.13442 -0.00025 0.00000 0.00344 0.00345 -3.13097 D30 0.00959 -0.00007 0.00000 0.00036 0.00036 0.00995 D31 0.01490 0.00015 0.00000 -0.00210 -0.00211 0.01279 D32 -3.13894 0.00026 0.00000 -0.00340 -0.00341 3.14083 D33 -3.12911 -0.00002 0.00000 0.00096 0.00097 -3.12814 D34 0.00024 0.00009 0.00000 -0.00033 -0.00034 -0.00010 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.106714 0.001800 NO RMS Displacement 0.019690 0.001200 NO Predicted change in Energy=-2.992733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003075 -0.190106 -0.001400 2 6 0 -0.012225 -0.043617 1.501900 3 6 0 1.170170 0.153979 2.252294 4 6 0 1.117940 0.234292 3.650846 5 6 0 -0.095245 0.140314 4.328674 6 6 0 -1.270099 -0.016998 3.594050 7 6 0 -1.222621 -0.099510 2.200311 8 1 0 -2.146771 -0.222839 1.640660 9 1 0 -2.228157 -0.076683 4.103808 10 1 0 -0.124184 0.195280 5.413055 11 1 0 2.042975 0.374357 4.206796 12 6 0 2.525318 0.114884 1.642829 13 8 0 2.862017 -0.603513 0.721542 14 1 0 3.282517 0.736681 2.173102 15 1 0 0.613955 0.580913 -0.482319 16 1 0 0.434108 -1.152024 -0.296531 17 1 0 -1.012644 -0.125409 -0.403835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510498 0.000000 3 C 2.561181 1.414282 0.000000 4 C 3.842127 2.443865 1.401829 0.000000 5 C 4.343776 2.833968 2.431628 1.392876 0.000000 6 C 3.818142 2.441321 2.790064 2.401896 1.394525 7 C 2.521522 1.398557 2.406742 2.773753 2.420418 8 H 2.705416 2.146546 3.393845 3.861108 3.400890 9 H 4.673756 3.417803 3.876846 3.390907 2.155682 10 H 5.429645 3.920043 3.415767 2.156334 1.086158 11 H 4.710491 3.422720 2.151843 1.088296 2.154441 12 C 3.026255 2.546391 1.486406 2.455015 3.752567 13 O 2.977768 3.030464 2.404027 3.510633 4.723355 14 H 4.042540 3.451767 2.192674 2.668616 4.051101 15 H 1.094956 2.172387 2.823076 4.178181 4.882904 16 H 1.094613 2.159197 2.957016 4.239255 4.831447 17 H 1.094452 2.153916 3.449313 4.594476 4.827926 6 7 8 9 10 6 C 0.000000 7 C 1.396987 0.000000 8 H 2.150966 1.087415 0.000000 9 H 1.086872 2.152887 2.468821 0.000000 10 H 2.160315 3.408106 4.300772 2.492950 0.000000 11 H 3.391913 3.861949 4.949309 4.296116 2.486706 12 C 4.269642 3.795233 4.684279 5.356178 4.608787 13 O 5.066526 4.373220 5.106628 6.134097 5.618341 14 H 4.828399 4.582163 5.539073 5.895482 4.732443 15 H 4.530336 3.321519 3.574167 5.435310 5.953906 16 H 4.396502 3.175966 3.358129 5.254236 5.892901 17 H 4.007633 2.612726 2.340020 4.668906 5.893081 11 12 13 14 15 11 H 0.000000 12 C 2.621813 0.000000 13 O 3.711341 1.215825 0.000000 14 H 2.409077 1.114078 2.019892 0.000000 15 H 4.906379 2.895988 2.811749 3.767856 0.000000 16 H 5.019785 3.120790 2.689252 4.216600 1.752123 17 H 5.553782 4.094356 4.063011 5.082540 1.775071 16 17 16 H 0.000000 17 H 1.777230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8933293 1.4697920 0.9992584 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1908009203 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.004720 0.004956 -0.004832 Rot= 0.999998 0.000175 -0.000566 -0.002112 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.884825196 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040592 -0.000021011 -0.000027619 2 6 -0.000036689 0.000058537 0.000043387 3 6 -0.000976517 -0.005851261 -0.001838644 4 6 -0.000086241 0.005802375 -0.000347372 5 6 0.000020800 0.000007297 -0.000008674 6 6 -0.000022995 -0.000002048 0.000011896 7 6 0.000025593 -0.000026355 0.000024577 8 1 0.000014692 -0.000003214 -0.000012439 9 1 0.000004759 0.000001534 -0.000003224 10 1 0.000007015 0.000021247 0.000002872 11 1 -0.000000915 -0.000008209 0.000013038 12 6 0.003040652 -0.005294400 0.006967059 13 8 -0.002035365 0.005291739 -0.004770470 14 1 0.000045540 0.000006384 -0.000067978 15 1 0.000013464 0.000004158 -0.000000181 16 1 0.000013541 0.000000793 0.000004672 17 1 0.000013259 0.000012435 0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967059 RMS 0.002044156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007995184 RMS 0.001193528 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-04 DEPred=-2.99D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.1905D+00 4.2494D-01 Trust test= 9.74D-01 RLast= 1.42D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01113 0.01854 0.02052 0.02075 Eigenvalues --- 0.02160 0.02268 0.02398 0.02513 0.02788 Eigenvalues --- 0.04701 0.06699 0.06803 0.11841 0.14074 Eigenvalues --- 0.14605 0.15422 0.15609 0.15982 0.16058 Eigenvalues --- 0.16254 0.17389 0.21410 0.22133 0.22444 Eigenvalues --- 0.24388 0.25223 0.30624 0.32401 0.32864 Eigenvalues --- 0.33880 0.34154 0.34251 0.35183 0.35208 Eigenvalues --- 0.35272 0.35441 0.35807 0.42072 0.43478 Eigenvalues --- 0.47261 0.47726 0.49503 0.892091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.88868264D-07 EMin= 8.58585776D-04 Quartic linear search produced a step of -0.01138. Iteration 1 RMS(Cart)= 0.00153293 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85443 0.00001 0.00001 0.00003 0.00004 2.85447 R2 2.06917 0.00001 0.00001 -0.00005 -0.00004 2.06912 R3 2.06852 0.00000 -0.00000 0.00008 0.00008 2.06860 R4 2.06821 -0.00001 -0.00000 -0.00003 -0.00003 2.06819 R5 2.67261 -0.00006 -0.00003 -0.00000 -0.00003 2.67258 R6 2.64289 -0.00001 -0.00000 -0.00000 -0.00000 2.64288 R7 2.64907 -0.00004 -0.00002 0.00002 -0.00000 2.64907 R8 2.80890 0.00009 0.00006 0.00018 0.00023 2.80913 R9 2.63215 -0.00002 0.00001 -0.00007 -0.00006 2.63210 R10 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R11 2.63527 0.00005 0.00000 -0.00001 -0.00000 2.63527 R12 2.05254 0.00000 0.00000 0.00001 0.00001 2.05255 R13 2.63992 0.00005 0.00001 -0.00004 -0.00003 2.63989 R14 2.05389 -0.00001 -0.00000 -0.00002 -0.00002 2.05387 R15 2.05492 -0.00001 0.00000 -0.00001 -0.00001 2.05491 R16 2.29758 -0.00008 -0.00001 -0.00007 -0.00008 2.29750 R17 2.10530 0.00000 -0.00000 -0.00002 -0.00002 2.10528 A1 1.95463 -0.00001 -0.00001 0.00009 0.00008 1.95471 A2 1.93644 -0.00001 -0.00001 -0.00006 -0.00007 1.93637 A3 1.92924 -0.00000 0.00002 -0.00002 -0.00000 1.92924 A4 1.85530 -0.00000 0.00003 -0.00014 -0.00012 1.85519 A5 1.89088 0.00000 -0.00003 0.00017 0.00014 1.89102 A6 1.89469 0.00001 0.00000 -0.00003 -0.00003 1.89465 A7 2.13310 0.00004 -0.00003 0.00006 0.00003 2.13313 A8 2.09658 0.00006 0.00003 -0.00015 -0.00012 2.09646 A9 2.05350 -0.00010 -0.00001 0.00009 0.00009 2.05359 A10 2.10157 0.00019 0.00004 -0.00026 -0.00022 2.10135 A11 2.14240 -0.00001 -0.00003 -0.00011 -0.00014 2.14226 A12 2.03146 0.00007 0.00001 0.00046 0.00047 2.03193 A13 2.11074 -0.00008 -0.00003 0.00022 0.00019 2.11093 A14 2.07757 0.00005 0.00003 -0.00001 0.00002 2.07758 A15 2.09488 0.00003 0.00000 -0.00021 -0.00021 2.09467 A16 2.07721 -0.00001 0.00001 -0.00000 0.00001 2.07722 A17 2.10091 -0.00000 -0.00001 -0.00007 -0.00008 2.10083 A18 2.10504 0.00002 0.00000 0.00008 0.00008 2.10512 A19 2.09855 0.00002 -0.00000 -0.00014 -0.00014 2.09841 A20 2.09642 -0.00001 -0.00000 0.00008 0.00008 2.09649 A21 2.08821 -0.00001 0.00000 0.00006 0.00006 2.08828 A22 2.12383 0.00002 -0.00001 0.00012 0.00011 2.12394 A23 2.07492 -0.00003 0.00000 -0.00016 -0.00016 2.07476 A24 2.08436 0.00001 0.00001 0.00005 0.00006 2.08442 A25 2.18795 0.00018 -0.00004 -0.00030 -0.00034 2.18761 A26 1.99304 0.00032 0.00008 0.00059 0.00068 1.99372 A27 2.09697 0.00016 0.00002 -0.00029 -0.00026 2.09672 D1 -0.82653 -0.00003 -0.00021 0.00390 0.00369 -0.82285 D2 2.31349 0.00004 -0.00020 0.00433 0.00413 2.31762 D3 1.24351 -0.00004 -0.00019 0.00373 0.00355 1.24705 D4 -1.89965 0.00003 -0.00018 0.00417 0.00399 -1.89566 D5 -2.93679 -0.00003 -0.00018 0.00364 0.00346 -2.93333 D6 0.20324 0.00005 -0.00017 0.00407 0.00390 0.20714 D7 -3.09901 -0.00090 -0.00009 -0.00003 -0.00013 -3.09914 D8 -0.09580 0.00129 0.00011 0.00079 0.00090 -0.09490 D9 0.04411 -0.00098 -0.00010 -0.00045 -0.00056 0.04355 D10 3.04732 0.00122 0.00010 0.00037 0.00047 3.04779 D11 3.10005 0.00033 0.00003 0.00030 0.00033 3.10038 D12 -0.02806 0.00018 0.00002 -0.00016 -0.00015 -0.02821 D13 -0.04304 0.00041 0.00004 0.00072 0.00076 -0.04228 D14 3.11203 0.00025 0.00003 0.00025 0.00027 3.11231 D15 -0.01552 0.00098 0.00011 -0.00015 -0.00005 -0.01556 D16 3.12849 0.00084 0.00010 0.00007 0.00017 3.12867 D17 -3.02723 -0.00107 -0.00008 -0.00088 -0.00096 -3.02820 D18 0.11678 -0.00121 -0.00009 -0.00066 -0.00075 0.11603 D19 -0.59984 0.00587 -0.00020 -0.00074 -0.00094 -0.60078 D20 2.65202 -0.00109 -0.00115 -0.00075 -0.00190 2.65012 D21 2.40856 0.00800 -0.00000 0.00000 -0.00000 2.40856 D22 -0.62277 0.00104 -0.00095 -0.00001 -0.00096 -0.62374 D23 -0.01577 -0.00037 -0.00004 0.00051 0.00046 -0.01531 D24 3.13249 -0.00025 -0.00003 0.00062 0.00060 3.13309 D25 3.12338 -0.00023 -0.00003 0.00028 0.00024 3.12362 D26 -0.01154 -0.00011 -0.00002 0.00039 0.00038 -0.01117 D27 0.01731 -0.00021 -0.00002 -0.00024 -0.00027 0.01704 D28 -3.12495 0.00006 0.00001 -0.00013 -0.00012 -3.12507 D29 -3.13097 -0.00033 -0.00004 -0.00036 -0.00040 -3.13138 D30 0.00995 -0.00006 -0.00000 -0.00025 -0.00025 0.00970 D31 0.01279 0.00019 0.00002 -0.00038 -0.00036 0.01243 D32 3.14083 0.00035 0.00004 0.00009 0.00012 3.14096 D33 -3.12814 -0.00008 -0.00001 -0.00050 -0.00051 -3.12865 D34 -0.00010 0.00008 0.00000 -0.00003 -0.00003 -0.00012 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006867 0.001800 NO RMS Displacement 0.001533 0.001200 NO Predicted change in Energy=-2.079127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003161 -0.190131 -0.001239 2 6 0 -0.012082 -0.043762 1.502097 3 6 0 1.170317 0.153637 2.252508 4 6 0 1.117764 0.233948 3.651045 5 6 0 -0.095456 0.140249 4.328791 6 6 0 -1.270248 -0.017373 3.594139 7 6 0 -1.222492 -0.100125 2.200441 8 1 0 -2.146488 -0.223579 1.640576 9 1 0 -2.228368 -0.076965 4.103771 10 1 0 -0.124412 0.195801 5.413146 11 1 0 2.042666 0.374021 4.207232 12 6 0 2.525435 0.115505 1.642613 13 8 0 2.862010 -0.602807 0.721268 14 1 0 3.282619 0.738409 2.171581 15 1 0 0.617083 0.578579 -0.481928 16 1 0 0.430806 -1.153631 -0.296288 17 1 0 -1.012184 -0.121775 -0.403971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510521 0.000000 3 C 2.561211 1.414266 0.000000 4 C 3.842052 2.443697 1.401827 0.000000 5 C 4.343735 2.833905 2.431730 1.392846 0.000000 6 C 3.818135 2.441377 2.790264 2.401874 1.394523 7 C 2.521452 1.398554 2.406790 2.773563 2.420303 8 H 2.705119 2.146440 3.393810 3.860914 3.400825 9 H 4.673717 3.417856 3.877036 3.390903 2.155720 10 H 5.429621 3.919989 3.415806 2.156259 1.086163 11 H 4.710528 3.422614 2.151862 1.088305 2.154296 12 C 3.026141 2.546390 1.486530 2.455477 3.753030 13 O 2.977471 3.030285 2.403899 3.510862 4.723660 14 H 4.042051 3.451818 2.193246 2.670186 4.052498 15 H 1.094932 2.172444 2.822018 4.177430 4.882916 16 H 1.094654 2.159201 2.958410 4.240133 4.831402 17 H 1.094437 2.153924 3.449065 4.594168 4.827846 6 7 8 9 10 6 C 0.000000 7 C 1.396969 0.000000 8 H 2.150983 1.087410 0.000000 9 H 1.086862 2.152903 2.468913 0.000000 10 H 2.160364 3.408053 4.300809 2.493089 0.000000 11 H 3.391824 3.861771 4.949127 4.296024 2.486406 12 C 4.270049 3.795342 4.684213 5.356583 4.609236 13 O 5.066722 4.373076 5.106270 6.134312 5.618738 14 H 4.829438 4.582575 5.539187 5.896538 4.733922 15 H 4.531170 3.322616 3.575725 5.436448 5.953842 16 H 4.395463 3.174417 3.355426 5.252708 5.892951 17 H 4.007790 2.612979 2.340338 4.669138 5.893034 11 12 13 14 15 11 H 0.000000 12 C 2.622435 0.000000 13 O 3.711801 1.215785 0.000000 14 H 2.411252 1.114066 2.019698 0.000000 15 H 4.905340 2.893082 2.807677 3.764537 0.000000 16 H 5.021306 3.123703 2.692504 4.219364 1.752060 17 H 5.553478 4.093844 4.062873 5.081213 1.775129 16 17 16 H 0.000000 17 H 1.777229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8937873 1.4696245 0.9992221 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1893651412 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000070 0.000036 0.000099 Rot= 1.000000 -0.000031 -0.000009 -0.000078 Ang= -0.01 deg. 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) = -384.884825402 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007523 -0.000016809 -0.000016594 2 6 -0.000005183 0.000002425 0.000013095 3 6 -0.000960122 -0.005797426 -0.001814152 4 6 -0.000008487 0.005820139 -0.000327679 5 6 0.000010654 -0.000002159 -0.000002675 6 6 -0.000008704 -0.000001945 -0.000003878 7 6 0.000000634 0.000008162 0.000013774 8 1 0.000003711 -0.000002890 -0.000006023 9 1 0.000000614 -0.000001843 -0.000001224 10 1 0.000003007 0.000004193 0.000000227 11 1 0.000002855 -0.000001893 0.000001838 12 6 0.002977785 -0.005244394 0.006949462 13 8 -0.002017587 0.005221120 -0.004808001 14 1 0.000001939 -0.000001076 -0.000004248 15 1 -0.000000895 0.000005512 -0.000000058 16 1 0.000003268 0.000004940 0.000003847 17 1 0.000004033 0.000003942 0.000002290 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949462 RMS 0.002033637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007959851 RMS 0.001187952 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 24 out of 61 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 DE= -2.06D-07 DEPred=-2.08D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 9.91D-03 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00095 0.01130 0.01845 0.02038 0.02056 Eigenvalues --- 0.02156 0.02269 0.02404 0.02517 0.02783 Eigenvalues --- 0.04729 0.06692 0.06806 0.11826 0.13762 Eigenvalues --- 0.14483 0.15211 0.15610 0.15984 0.16063 Eigenvalues --- 0.16252 0.17385 0.21063 0.22133 0.22305 Eigenvalues --- 0.24198 0.25078 0.30591 0.32409 0.32920 Eigenvalues --- 0.33882 0.34159 0.34262 0.35166 0.35191 Eigenvalues --- 0.35257 0.35338 0.35734 0.42041 0.43432 Eigenvalues --- 0.47243 0.47687 0.49518 0.891881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32846492D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62072 0.37928 Iteration 1 RMS(Cart)= 0.00061576 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85447 0.00001 -0.00002 0.00006 0.00004 2.85451 R2 2.06912 0.00000 0.00002 0.00002 0.00004 2.06916 R3 2.06860 -0.00000 -0.00003 -0.00000 -0.00003 2.06856 R4 2.06819 -0.00000 0.00001 -0.00003 -0.00002 2.06817 R5 2.67258 -0.00006 0.00001 -0.00001 -0.00000 2.67257 R6 2.64288 -0.00000 0.00000 -0.00000 0.00000 2.64289 R7 2.64907 -0.00005 0.00000 0.00001 0.00001 2.64908 R8 2.80913 0.00000 -0.00009 0.00011 0.00002 2.80916 R9 2.63210 -0.00001 0.00002 -0.00004 -0.00002 2.63208 R10 2.05660 0.00000 -0.00001 0.00002 0.00001 2.05661 R11 2.63527 0.00006 0.00000 0.00001 0.00001 2.63528 R12 2.05255 0.00000 -0.00000 0.00000 0.00000 2.05255 R13 2.63989 0.00005 0.00001 -0.00002 -0.00001 2.63988 R14 2.05387 -0.00000 0.00001 -0.00001 -0.00000 2.05387 R15 2.05491 0.00000 0.00000 -0.00000 -0.00000 2.05491 R16 2.29750 0.00000 0.00003 -0.00003 -0.00000 2.29750 R17 2.10528 -0.00000 0.00001 -0.00001 -0.00001 2.10527 A1 1.95471 -0.00000 -0.00003 -0.00006 -0.00009 1.95462 A2 1.93637 -0.00000 0.00003 -0.00001 0.00001 1.93639 A3 1.92924 -0.00000 0.00000 0.00000 0.00000 1.92924 A4 1.85519 0.00000 0.00004 -0.00001 0.00004 1.85522 A5 1.89102 -0.00000 -0.00005 -0.00001 -0.00006 1.89095 A6 1.89465 0.00001 0.00001 0.00010 0.00011 1.89476 A7 2.13313 0.00006 -0.00001 -0.00001 -0.00002 2.13311 A8 2.09646 0.00006 0.00005 -0.00004 0.00001 2.09647 A9 2.05359 -0.00012 -0.00003 0.00005 0.00002 2.05361 A10 2.10135 0.00024 0.00008 -0.00013 -0.00005 2.10130 A11 2.14226 -0.00001 0.00005 -0.00001 0.00005 2.14231 A12 2.03193 0.00001 -0.00018 0.00019 0.00002 2.03195 A13 2.11093 -0.00012 -0.00007 0.00011 0.00004 2.11097 A14 2.07758 0.00006 -0.00001 -0.00001 -0.00002 2.07757 A15 2.09467 0.00006 0.00008 -0.00010 -0.00002 2.09465 A16 2.07722 -0.00001 -0.00000 0.00001 0.00000 2.07722 A17 2.10083 0.00000 0.00003 -0.00006 -0.00003 2.10080 A18 2.10512 0.00001 -0.00003 0.00006 0.00003 2.10515 A19 2.09841 0.00004 0.00005 -0.00009 -0.00003 2.09838 A20 2.09649 -0.00002 -0.00003 0.00005 0.00003 2.09652 A21 2.08828 -0.00002 -0.00002 0.00003 0.00001 2.08829 A22 2.12394 -0.00000 -0.00004 0.00007 0.00003 2.12397 A23 2.07476 -0.00001 0.00006 -0.00013 -0.00006 2.07470 A24 2.08442 0.00001 -0.00002 0.00006 0.00004 2.08445 A25 2.18761 0.00021 0.00013 -0.00013 -0.00001 2.18761 A26 1.99372 0.00022 -0.00026 0.00030 0.00004 1.99376 A27 2.09672 0.00021 0.00010 -0.00013 -0.00003 2.09668 D1 -0.82285 -0.00004 -0.00140 -0.00029 -0.00169 -0.82454 D2 2.31762 0.00003 -0.00157 -0.00019 -0.00176 2.31586 D3 1.24705 -0.00004 -0.00135 -0.00035 -0.00170 1.24536 D4 -1.89566 0.00003 -0.00151 -0.00025 -0.00177 -1.89743 D5 -2.93333 -0.00003 -0.00131 -0.00023 -0.00155 -2.93487 D6 0.20714 0.00004 -0.00148 -0.00014 -0.00162 0.20553 D7 -3.09914 -0.00090 0.00005 -0.00019 -0.00014 -3.09927 D8 -0.09490 0.00128 -0.00034 0.00032 -0.00002 -0.09492 D9 0.04355 -0.00096 0.00021 -0.00028 -0.00007 0.04348 D10 3.04779 0.00121 -0.00018 0.00023 0.00005 3.04784 D11 3.10038 0.00032 -0.00013 0.00025 0.00012 3.10050 D12 -0.02821 0.00018 0.00006 0.00012 0.00018 -0.02803 D13 -0.04228 0.00039 -0.00029 0.00034 0.00006 -0.04223 D14 3.11231 0.00025 -0.00010 0.00022 0.00011 3.11242 D15 -0.01556 0.00098 0.00002 0.00001 0.00003 -0.01554 D16 3.12867 0.00084 -0.00007 0.00005 -0.00001 3.12865 D17 -3.02820 -0.00105 0.00037 -0.00045 -0.00009 -3.02828 D18 0.11603 -0.00120 0.00028 -0.00041 -0.00013 0.11591 D19 -0.60078 0.00585 0.00036 -0.00046 -0.00011 -0.60088 D20 2.65012 -0.00105 0.00072 -0.00087 -0.00015 2.64997 D21 2.40856 0.00796 0.00000 0.00000 0.00000 2.40856 D22 -0.62374 0.00106 0.00037 -0.00041 -0.00004 -0.62378 D23 -0.01531 -0.00039 -0.00018 0.00021 0.00004 -0.01527 D24 3.13309 -0.00026 -0.00023 0.00030 0.00007 3.13316 D25 3.12362 -0.00024 -0.00009 0.00017 0.00007 3.12369 D26 -0.01117 -0.00012 -0.00014 0.00025 0.00011 -0.01106 D27 0.01704 -0.00020 0.00010 -0.00015 -0.00005 0.01699 D28 -3.12507 0.00006 0.00004 -0.00011 -0.00006 -3.12513 D29 -3.13138 -0.00033 0.00015 -0.00024 -0.00009 -3.13146 D30 0.00970 -0.00006 0.00009 -0.00020 -0.00010 0.00960 D31 0.01243 0.00020 0.00014 -0.00013 0.00000 0.01244 D32 3.14096 0.00034 -0.00005 -0.00001 -0.00005 3.14090 D33 -3.12865 -0.00007 0.00019 -0.00018 0.00002 -3.12863 D34 -0.00012 0.00008 0.00001 -0.00005 -0.00004 -0.00016 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002758 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-2.764936D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003139 -0.190070 -0.001255 2 6 0 -0.012089 -0.043797 1.502111 3 6 0 1.170345 0.153445 2.252505 4 6 0 1.117743 0.233829 3.651043 5 6 0 -0.095482 0.140333 4.328787 6 6 0 -1.270296 -0.017206 3.594143 7 6 0 -1.222507 -0.100014 2.200455 8 1 0 -2.146473 -0.223453 1.640538 9 1 0 -2.228429 -0.076703 4.103758 10 1 0 -0.124405 0.196014 5.413136 11 1 0 2.042658 0.373766 4.207251 12 6 0 2.525484 0.115216 1.642636 13 8 0 2.862036 -0.603160 0.721333 14 1 0 3.282710 0.738125 2.171531 15 1 0 0.615788 0.579694 -0.481925 16 1 0 0.432266 -1.152851 -0.296433 17 1 0 -1.012356 -0.123167 -0.403829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510542 0.000000 3 C 2.561212 1.414265 0.000000 4 C 3.842046 2.443666 1.401833 0.000000 5 C 4.343749 2.833894 2.431755 1.392836 0.000000 6 C 3.818169 2.441392 2.790313 2.401872 1.394528 7 C 2.521477 1.398555 2.406800 2.773522 2.420278 8 H 2.705075 2.146400 3.393794 3.860873 3.400821 9 H 4.673744 3.417867 3.877083 3.390907 2.155738 10 H 5.429638 3.919981 3.415813 2.156231 1.086164 11 H 4.710528 3.422591 2.151860 1.088310 2.154277 12 C 3.026187 2.546431 1.486542 2.455505 3.753066 13 O 2.977595 3.030363 2.403906 3.510885 4.723709 14 H 4.042045 3.451844 2.193284 2.670272 4.052566 15 H 1.094952 2.172411 2.822469 4.177680 4.882816 16 H 1.094636 2.159216 2.957746 4.239732 4.831512 17 H 1.094427 2.153936 3.449175 4.594209 4.827809 6 7 8 9 10 6 C 0.000000 7 C 1.396964 0.000000 8 H 2.151000 1.087409 0.000000 9 H 1.086860 2.152902 2.468949 0.000000 10 H 2.160386 3.408047 4.300839 2.493144 0.000000 11 H 3.391818 3.861735 4.949092 4.296024 2.486346 12 C 4.270114 3.795382 4.684217 5.356645 4.609242 13 O 5.066809 4.373151 5.106298 6.134395 5.618766 14 H 4.829515 4.582607 5.539188 5.896618 4.733954 15 H 4.530777 3.322122 3.574910 5.435892 5.953726 16 H 4.396020 3.175089 3.356416 5.253482 5.893090 17 H 4.007686 2.612852 2.340025 4.668976 5.892998 11 12 13 14 15 11 H 0.000000 12 C 2.622445 0.000000 13 O 3.711791 1.215784 0.000000 14 H 2.411357 1.114063 2.019675 0.000000 15 H 4.905786 2.894208 2.809378 3.765422 0.000000 16 H 5.020667 3.122427 2.691058 4.218017 1.752085 17 H 5.553568 4.094039 4.062917 5.081524 1.775096 16 17 16 H 0.000000 17 H 1.777277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8937738 1.4695889 0.9992055 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1875788872 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000049 -0.000065 0.000004 Rot= 1.000000 0.000006 0.000006 0.000040 Ang= 0.00 deg. 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) = -384.884825428 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001339 -0.000008936 -0.000001977 2 6 -0.000004563 -0.000001117 0.000002024 3 6 -0.000965673 -0.005786498 -0.001800911 4 6 0.000012184 0.005818042 -0.000334073 5 6 0.000000744 -0.000001061 -0.000000477 6 6 -0.000001022 -0.000000056 -0.000000130 7 6 0.000001154 0.000001107 0.000001585 8 1 0.000000414 -0.000000582 -0.000001567 9 1 0.000000138 -0.000000430 -0.000000117 10 1 0.000000124 0.000000357 -0.000000200 11 1 0.000000407 0.000000136 0.000000454 12 6 0.002971767 -0.005245663 0.006943259 13 8 -0.002015500 0.005218087 -0.004809261 14 1 -0.000001151 -0.000000466 0.000001099 15 1 0.000000844 0.000001487 -0.000000768 16 1 0.000000805 0.000002831 0.000000998 17 1 0.000000665 0.000002762 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943259 RMS 0.002032085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007957501 RMS 0.001187591 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 24 out of 61 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= -2.65D-08 DEPred=-2.76D-08 R= 9.58D-01 Trust test= 9.58D-01 RLast= 4.15D-03 DXMaxT set to 7.08D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00110 0.01149 0.01858 0.02012 0.02058 Eigenvalues --- 0.02157 0.02268 0.02414 0.02520 0.02784 Eigenvalues --- 0.04693 0.06521 0.06807 0.11833 0.13592 Eigenvalues --- 0.14434 0.15149 0.15613 0.15930 0.16001 Eigenvalues --- 0.16252 0.17368 0.20793 0.22107 0.22186 Eigenvalues --- 0.24009 0.25030 0.30762 0.32402 0.32799 Eigenvalues --- 0.33780 0.34154 0.34254 0.35171 0.35193 Eigenvalues --- 0.35268 0.35360 0.35841 0.42030 0.43435 Eigenvalues --- 0.47212 0.47689 0.49477 0.893451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.10381547D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84164 0.14772 0.01064 Iteration 1 RMS(Cart)= 0.00008303 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 0.00000 -0.00001 0.00001 0.00001 2.85452 R2 2.06916 0.00000 -0.00001 0.00001 0.00000 2.06916 R3 2.06856 -0.00000 0.00000 -0.00001 -0.00000 2.06856 R4 2.06817 -0.00000 0.00000 -0.00000 -0.00000 2.06817 R5 2.67257 -0.00006 0.00000 0.00001 0.00001 2.67258 R6 2.64289 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R7 2.64908 -0.00005 -0.00000 0.00000 0.00000 2.64908 R8 2.80916 -0.00000 -0.00001 -0.00001 -0.00002 2.80914 R9 2.63208 0.00000 0.00000 -0.00001 -0.00000 2.63208 R10 2.05661 0.00000 -0.00000 0.00000 0.00000 2.05661 R11 2.63528 0.00006 -0.00000 0.00000 0.00000 2.63528 R12 2.05255 -0.00000 -0.00000 -0.00000 -0.00000 2.05255 R13 2.63988 0.00005 0.00000 -0.00000 -0.00000 2.63988 R14 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R15 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R16 2.29750 0.00000 0.00000 0.00000 0.00001 2.29750 R17 2.10527 -0.00000 0.00000 -0.00000 -0.00000 2.10527 A1 1.95462 -0.00000 0.00001 -0.00002 -0.00000 1.95461 A2 1.93639 0.00000 -0.00000 0.00000 0.00000 1.93639 A3 1.92924 -0.00000 -0.00000 0.00000 0.00000 1.92924 A4 1.85522 -0.00000 -0.00000 -0.00000 -0.00001 1.85521 A5 1.89095 -0.00000 0.00001 -0.00002 -0.00001 1.89094 A6 1.89476 0.00000 -0.00002 0.00004 0.00002 1.89478 A7 2.13311 0.00006 0.00000 -0.00001 -0.00000 2.13311 A8 2.09647 0.00006 -0.00000 -0.00000 -0.00000 2.09647 A9 2.05361 -0.00012 -0.00000 0.00001 0.00000 2.05361 A10 2.10130 0.00025 0.00001 -0.00002 -0.00001 2.10129 A11 2.14231 -0.00001 -0.00001 0.00000 -0.00000 2.14231 A12 2.03195 0.00001 -0.00001 0.00001 0.00000 2.03195 A13 2.11097 -0.00013 -0.00001 0.00001 0.00000 2.11097 A14 2.07757 0.00006 0.00000 -0.00000 -0.00000 2.07757 A15 2.09465 0.00006 0.00001 -0.00001 -0.00000 2.09465 A16 2.07722 -0.00001 -0.00000 0.00000 0.00000 2.07722 A17 2.10080 0.00001 0.00001 -0.00001 -0.00000 2.10079 A18 2.10515 0.00001 -0.00001 0.00000 -0.00000 2.10515 A19 2.09838 0.00005 0.00001 -0.00001 -0.00000 2.09837 A20 2.09652 -0.00002 -0.00000 0.00001 0.00000 2.09652 A21 2.08829 -0.00002 -0.00000 0.00000 0.00000 2.08829 A22 2.12397 -0.00000 -0.00001 0.00001 0.00000 2.12397 A23 2.07470 -0.00000 0.00001 -0.00002 -0.00001 2.07468 A24 2.08445 0.00001 -0.00001 0.00002 0.00001 2.08446 A25 2.18761 0.00022 0.00000 -0.00001 -0.00000 2.18760 A26 1.99376 0.00021 -0.00001 0.00001 -0.00000 1.99376 A27 2.09668 0.00022 0.00001 -0.00000 0.00000 2.09669 D1 -0.82454 -0.00003 0.00023 -0.00001 0.00022 -0.82432 D2 2.31586 0.00003 0.00023 -0.00000 0.00023 2.31610 D3 1.24536 -0.00004 0.00023 -0.00002 0.00021 1.24557 D4 -1.89743 0.00003 0.00024 -0.00002 0.00022 -1.89721 D5 -2.93487 -0.00003 0.00021 0.00003 0.00023 -2.93464 D6 0.20553 0.00004 0.00021 0.00003 0.00025 0.20578 D7 -3.09927 -0.00089 0.00002 0.00002 0.00004 -3.09923 D8 -0.09492 0.00128 -0.00001 -0.00001 -0.00001 -0.09493 D9 0.04348 -0.00096 0.00002 0.00001 0.00003 0.04351 D10 3.04784 0.00121 -0.00001 -0.00001 -0.00003 3.04781 D11 3.10050 0.00032 -0.00002 -0.00002 -0.00004 3.10047 D12 -0.02803 0.00018 -0.00003 0.00001 -0.00002 -0.02805 D13 -0.04223 0.00039 -0.00002 -0.00001 -0.00003 -0.04225 D14 3.11242 0.00024 -0.00002 0.00002 -0.00000 3.11242 D15 -0.01554 0.00098 -0.00000 -0.00001 -0.00001 -0.01555 D16 3.12865 0.00084 0.00000 -0.00002 -0.00002 3.12864 D17 -3.02828 -0.00105 0.00002 0.00001 0.00004 -3.02825 D18 0.11591 -0.00120 0.00003 0.00000 0.00003 0.11594 D19 -0.60088 0.00585 0.00003 0.00003 0.00005 -0.60083 D20 2.64997 -0.00104 0.00004 0.00003 0.00007 2.65004 D21 2.40856 0.00796 -0.00000 0.00000 0.00000 2.40856 D22 -0.62378 0.00107 0.00002 0.00000 0.00002 -0.62376 D23 -0.01527 -0.00039 -0.00001 0.00000 -0.00001 -0.01528 D24 3.13316 -0.00026 -0.00002 0.00002 0.00000 3.13316 D25 3.12369 -0.00024 -0.00001 0.00002 0.00000 3.12370 D26 -0.01106 -0.00012 -0.00002 0.00003 0.00001 -0.01105 D27 0.01699 -0.00020 0.00001 -0.00000 0.00001 0.01700 D28 -3.12513 0.00007 0.00001 -0.00001 0.00000 -3.12513 D29 -3.13146 -0.00032 0.00002 -0.00002 -0.00000 -3.13146 D30 0.00960 -0.00006 0.00002 -0.00003 -0.00001 0.00959 D31 0.01244 0.00020 0.00000 0.00001 0.00001 0.01245 D32 3.14090 0.00034 0.00001 -0.00002 -0.00001 3.14089 D33 -3.12863 -0.00007 0.00000 0.00001 0.00002 -3.12861 D34 -0.00016 0.00008 0.00001 -0.00001 -0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.950818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 -DE/DX = 0.0 ! ! R2 R(1,15) 1.095 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4143 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4018 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3928 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3945 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.397 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2158 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9913 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9467 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.5374 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.2964 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.3436 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2182 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.1187 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.663 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3956 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 122.7453 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4219 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9496 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.0358 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.0144 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.016 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3667 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6161 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2282 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1218 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.65 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6943 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8713 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4302 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.3405 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 114.2342 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 120.131 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -47.2425 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 132.6892 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 71.3537 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -108.7146 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -168.1558 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 11.7759 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.5753 -DE/DX = -0.0009 ! ! D8 D(1,2,3,12) -5.4385 -DE/DX = 0.0013 ! ! D9 D(7,2,3,4) 2.4913 -DE/DX = -0.001 ! ! D10 D(7,2,3,12) 174.6282 -DE/DX = 0.0012 ! ! D11 D(1,2,7,6) 177.6458 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -1.6062 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.4195 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.3286 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.8902 -DE/DX = 0.001 ! ! D16 D(2,3,4,11) 179.2587 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -173.5079 -DE/DX = -0.0011 ! ! D18 D(12,3,4,11) 6.641 -DE/DX = -0.0012 ! ! D19 D(2,3,12,13) -34.4281 -DE/DX = 0.0058 ! ! D20 D(2,3,12,14) 151.832 -DE/DX = -0.001 ! ! D21 D(4,3,12,13) 138.0001 -DE/DX = 0.008 ! ! D22 D(4,3,12,14) -35.7398 -DE/DX = 0.0011 ! ! D23 D(3,4,5,6) -0.8751 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.5168 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 178.9745 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.6335 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.9734 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.0569 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.4195 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.5502 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.7126 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) 179.9605 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.2572 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) -0.0093 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01126544 RMS(Int)= 0.00772651 Iteration 2 RMS(Cart)= 0.00024176 RMS(Int)= 0.00772211 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00772211 Iteration 1 RMS(Cart)= 0.00478081 RMS(Int)= 0.00327416 Iteration 2 RMS(Cart)= 0.00202832 RMS(Int)= 0.00365197 Iteration 3 RMS(Cart)= 0.00086002 RMS(Int)= 0.00400338 Iteration 4 RMS(Cart)= 0.00036460 RMS(Int)= 0.00417750 Iteration 5 RMS(Cart)= 0.00015457 RMS(Int)= 0.00425516 Iteration 6 RMS(Cart)= 0.00006552 RMS(Int)= 0.00428873 Iteration 7 RMS(Cart)= 0.00002778 RMS(Int)= 0.00430308 Iteration 8 RMS(Cart)= 0.00001178 RMS(Int)= 0.00430918 Iteration 9 RMS(Cart)= 0.00000499 RMS(Int)= 0.00431177 Iteration 10 RMS(Cart)= 0.00000212 RMS(Int)= 0.00431286 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008045 -0.198189 0.001373 2 6 0 -0.009752 -0.053115 1.504830 3 6 0 1.171605 0.133008 2.259082 4 6 0 1.117510 0.227041 3.656382 5 6 0 -0.097756 0.142651 4.331700 6 6 0 -1.271726 -0.013203 3.594673 7 6 0 -1.221811 -0.100241 2.200982 8 1 0 -2.145554 -0.218049 1.639482 9 1 0 -2.231352 -0.064824 4.102336 10 1 0 -0.129251 0.205488 5.415589 11 1 0 2.041851 0.368448 4.213177 12 6 0 2.527284 0.104145 1.649912 13 8 0 2.846755 -0.542908 0.671122 14 1 0 3.281936 0.729591 2.179490 15 1 0 0.628508 0.566710 -0.477044 16 1 0 0.429648 -1.164356 -0.293584 17 1 0 -1.005810 -0.122196 -0.403718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510545 0.000000 3 C 2.561409 1.413911 0.000000 4 C 3.843283 2.445073 1.401504 0.000000 5 C 4.345009 2.835007 2.430456 1.392857 0.000000 6 C 3.818879 2.441642 2.788377 2.402077 1.394885 7 C 2.521987 1.398548 2.405457 2.774478 2.421251 8 H 2.705880 2.146389 3.392741 3.861811 3.401709 9 H 4.674461 3.417994 3.875157 3.391009 2.155896 10 H 5.430980 3.921121 3.414823 2.156314 1.086165 11 H 4.711341 3.423731 2.152033 1.088311 2.154750 12 C 3.025831 2.546042 1.486535 2.455298 3.752906 13 O 2.936949 3.015725 2.405121 3.534810 4.747628 14 H 4.040214 3.450073 2.194480 2.668052 4.049546 15 H 1.094956 2.172414 2.823020 4.176088 4.881732 16 H 1.094636 2.159218 2.957999 4.243981 4.835254 17 H 1.094430 2.153940 3.449170 4.595091 4.828964 6 7 8 9 10 6 C 0.000000 7 C 1.397298 0.000000 8 H 2.151351 1.087411 0.000000 9 H 1.086862 2.153039 2.469107 0.000000 10 H 2.160743 3.408938 4.301610 2.493297 0.000000 11 H 3.392343 3.862653 4.949974 4.296542 2.487174 12 C 4.269466 3.794887 4.683945 5.356077 4.609531 13 O 5.078348 4.369171 5.095725 6.147274 5.650369 14 H 4.826004 4.579609 5.535998 5.892773 4.731091 15 H 4.530571 3.322699 3.576444 5.435841 5.952126 16 H 4.397541 3.175298 3.356175 5.254903 5.897754 17 H 4.008706 2.613733 2.341553 4.670093 5.894070 11 12 13 14 15 11 H 0.000000 12 C 2.622180 0.000000 13 O 3.744942 1.216046 0.000000 14 H 2.409174 1.114062 2.020843 0.000000 15 H 4.902553 2.888470 2.733160 3.758242 0.000000 16 H 5.025891 3.128314 2.675680 4.223586 1.752083 17 H 5.553799 4.092845 4.021758 5.077722 1.775095 16 17 16 H 0.000000 17 H 1.777292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9211757 1.4658567 0.9967361 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2960835755 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.014483 0.013915 -0.002620 Rot= 0.999995 -0.001668 -0.001482 -0.002141 Ang= -0.35 deg. 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) = -384.885928452 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281798 -0.000048374 0.000018474 2 6 -0.000152146 -0.000630728 -0.000376511 3 6 0.002086660 -0.005808570 -0.000461767 4 6 -0.001082195 0.004777020 0.000222370 5 6 0.000161709 0.000240245 0.000073188 6 6 0.000131621 0.000085324 -0.000236704 7 6 -0.000096515 0.000163415 0.000296358 8 1 0.000005992 0.000011536 0.000015104 9 1 0.000004926 -0.000069845 0.000004966 10 1 -0.000083016 0.000022478 0.000013049 11 1 0.000005915 -0.000175318 -0.000072934 12 6 -0.000489302 0.001327107 0.000387859 13 8 -0.000698184 0.002847388 -0.002008708 14 1 0.000590928 -0.002592990 0.002004065 15 1 0.000044296 -0.000231952 0.000112350 16 1 0.000019841 0.000139368 -0.000137233 17 1 -0.000168731 -0.000056102 0.000146073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808570 RMS 0.001323728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004172578 RMS 0.000857498 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00110 0.01144 0.01858 0.02012 0.02057 Eigenvalues --- 0.02157 0.02268 0.02413 0.02520 0.02784 Eigenvalues --- 0.04685 0.06521 0.06807 0.11833 0.13597 Eigenvalues --- 0.14435 0.15152 0.15613 0.15930 0.16001 Eigenvalues --- 0.16251 0.17374 0.20808 0.22107 0.22188 Eigenvalues --- 0.24018 0.25033 0.30764 0.32402 0.32800 Eigenvalues --- 0.33780 0.34154 0.34254 0.35171 0.35193 Eigenvalues --- 0.35268 0.35360 0.35841 0.42037 0.43443 Eigenvalues --- 0.47213 0.47689 0.49477 0.893461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43519598D-04 EMin= 1.09689432D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01789302 RMS(Int)= 0.00072252 Iteration 2 RMS(Cart)= 0.00067039 RMS(Int)= 0.00017902 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017902 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85452 -0.00012 0.00000 -0.00102 -0.00102 2.85350 R2 2.06917 -0.00019 0.00000 -0.00072 -0.00072 2.06844 R3 2.06856 -0.00008 0.00000 0.00032 0.00032 2.06889 R4 2.06817 0.00010 0.00000 0.00025 0.00025 2.06842 R5 2.67190 0.00080 0.00000 0.00205 0.00206 2.67396 R6 2.64287 0.00017 0.00000 0.00033 0.00033 2.64320 R7 2.64846 0.00065 0.00000 0.00166 0.00166 2.65012 R8 2.80914 -0.00073 0.00000 -0.00375 -0.00375 2.80540 R9 2.63212 -0.00022 0.00000 -0.00092 -0.00092 2.63120 R10 2.05661 -0.00006 0.00000 -0.00011 -0.00011 2.05650 R11 2.63595 -0.00023 0.00000 -0.00032 -0.00033 2.63563 R12 2.05256 0.00002 0.00000 -0.00002 -0.00002 2.05253 R13 2.64051 -0.00028 0.00000 -0.00065 -0.00065 2.63986 R14 2.05387 0.00000 0.00000 0.00005 0.00005 2.05392 R15 2.05491 -0.00001 0.00000 -0.00008 -0.00008 2.05483 R16 2.29799 -0.00008 0.00000 0.00025 0.00025 2.29825 R17 2.10527 -0.00010 0.00000 0.00017 0.00017 2.10544 A1 1.95461 -0.00002 0.00000 0.00034 0.00034 1.95495 A2 1.93639 0.00026 0.00000 0.00060 0.00060 1.93699 A3 1.92924 -0.00028 0.00000 -0.00126 -0.00126 1.92798 A4 1.85521 -0.00016 0.00000 -0.00199 -0.00199 1.85323 A5 1.89094 0.00020 0.00000 0.00287 0.00287 1.89381 A6 1.89478 0.00001 0.00000 -0.00054 -0.00054 1.89424 A7 2.13382 0.00080 0.00000 0.00201 0.00201 2.13583 A8 2.09718 -0.00067 0.00000 -0.00255 -0.00255 2.09463 A9 2.05219 -0.00013 0.00000 0.00054 0.00053 2.05272 A10 2.10416 -0.00059 0.00000 -0.00318 -0.00319 2.10097 A11 2.14220 0.00047 0.00000 0.00325 0.00323 2.14544 A12 2.03204 0.00028 0.00000 -0.00104 -0.00105 2.03099 A13 2.10947 0.00043 0.00000 0.00265 0.00265 2.11212 A14 2.07832 -0.00028 0.00000 -0.00221 -0.00221 2.07611 A15 2.09539 -0.00015 0.00000 -0.00044 -0.00044 2.09495 A16 2.07705 -0.00009 0.00000 -0.00079 -0.00080 2.07625 A17 2.10090 0.00013 0.00000 0.00069 0.00069 2.10159 A18 2.10520 -0.00004 0.00000 0.00012 0.00012 2.10532 A19 2.09892 0.00010 0.00000 0.00004 0.00004 2.09895 A20 2.09625 -0.00005 0.00000 0.00012 0.00012 2.09637 A21 2.08802 -0.00005 0.00000 -0.00016 -0.00016 2.08786 A22 2.12391 0.00029 0.00000 0.00072 0.00072 2.12463 A23 2.07469 -0.00013 0.00000 0.00011 0.00011 2.07479 A24 2.08453 -0.00015 0.00000 -0.00082 -0.00082 2.08372 A25 2.18923 0.00048 0.00000 0.00493 0.00402 2.19325 A26 1.99551 -0.00046 0.00000 -0.00490 -0.00581 1.98970 A27 2.09830 -0.00002 0.00000 -0.00130 -0.00221 2.09609 D1 -0.82477 0.00003 0.00000 0.00046 0.00046 -0.82431 D2 2.31655 0.00004 0.00000 -0.00062 -0.00062 2.31593 D3 1.24511 -0.00001 0.00000 -0.00142 -0.00142 1.24369 D4 -1.89675 -0.00000 0.00000 -0.00250 -0.00250 -1.89926 D5 -2.93509 -0.00002 0.00000 -0.00254 -0.00254 -2.93763 D6 0.20623 -0.00001 0.00000 -0.00362 -0.00362 0.20261 D7 -3.11103 -0.00064 0.00000 0.00536 0.00536 -3.10567 D8 -0.07812 0.00119 0.00000 -0.00564 -0.00565 -0.08378 D9 0.03083 -0.00065 0.00000 0.00642 0.00642 0.03724 D10 3.06374 0.00118 0.00000 -0.00458 -0.00460 3.05914 D11 3.10469 0.00026 0.00000 0.00074 0.00072 3.10541 D12 -0.02572 0.00015 0.00000 -0.00017 -0.00017 -0.02589 D13 -0.03716 0.00026 0.00000 -0.00030 -0.00031 -0.03747 D14 3.11562 0.00016 0.00000 -0.00120 -0.00121 3.11441 D15 -0.00260 0.00063 0.00000 -0.00897 -0.00897 -0.01157 D16 3.13968 0.00058 0.00000 -0.00746 -0.00745 3.13223 D17 -3.04212 -0.00110 0.00000 0.00109 0.00107 -3.04105 D18 0.10015 -0.00115 0.00000 0.00261 0.00259 0.10275 D19 -0.52383 0.00247 0.00000 0.01072 0.01075 -0.51308 D20 2.63623 0.00233 0.00000 0.09065 0.09062 2.72685 D21 2.51327 0.00417 0.00000 0.00000 0.00001 2.51328 D22 -0.60986 0.00404 0.00000 0.07993 0.07988 -0.52998 D23 -0.02036 -0.00022 0.00000 0.00508 0.00509 -0.01527 D24 3.12969 -0.00015 0.00000 0.00326 0.00326 3.13295 D25 3.12055 -0.00017 0.00000 0.00355 0.00355 3.12409 D26 -0.01259 -0.00010 0.00000 0.00172 0.00172 -0.01087 D27 0.01435 -0.00015 0.00000 0.00110 0.00111 0.01546 D28 -3.12427 0.00000 0.00000 -0.00154 -0.00154 -3.12582 D29 -3.13572 -0.00023 0.00000 0.00293 0.00294 -3.13278 D30 0.00884 -0.00007 0.00000 0.00029 0.00029 0.00913 D31 0.01504 0.00013 0.00000 -0.00352 -0.00352 0.01152 D32 -3.13780 0.00024 0.00000 -0.00261 -0.00262 -3.14041 D33 -3.12951 -0.00003 0.00000 -0.00089 -0.00088 -3.13039 D34 0.00084 0.00008 0.00000 0.00003 0.00002 0.00086 Item Value Threshold Converged? Maximum Force 0.003487 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.097250 0.001800 NO RMS Displacement 0.017823 0.001200 NO Predicted change in Energy=-2.758394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001174 -0.198618 -0.001354 2 6 0 -0.010573 -0.050452 1.501318 3 6 0 1.172413 0.145270 2.252622 4 6 0 1.117699 0.234790 3.651074 5 6 0 -0.095550 0.147595 4.328657 6 6 0 -1.269722 -0.013039 3.593306 7 6 0 -1.221080 -0.103192 2.200114 8 1 0 -2.145309 -0.227179 1.640832 9 1 0 -2.228537 -0.068475 4.102150 10 1 0 -0.125696 0.210171 5.412586 11 1 0 2.042749 0.376629 4.206469 12 6 0 2.527181 0.118277 1.646180 13 8 0 2.852612 -0.523924 0.665993 14 1 0 3.295204 0.678128 2.227589 15 1 0 0.614457 0.568595 -0.484428 16 1 0 0.429020 -1.162040 -0.296936 17 1 0 -1.015914 -0.132537 -0.400388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510005 0.000000 3 C 2.563292 1.414999 0.000000 4 C 3.843788 2.444548 1.402383 0.000000 5 C 4.344906 2.835540 2.432624 1.392370 0.000000 6 C 3.817223 2.441980 2.790434 2.400945 1.394713 7 C 2.519816 1.398722 2.406928 2.772978 2.420828 8 H 2.702772 2.146577 3.394155 3.860274 3.400937 9 H 4.671969 3.418189 3.877230 3.390094 2.155836 10 H 5.430833 3.921631 3.416822 2.156284 1.086152 11 H 4.712188 3.422919 2.151402 1.088255 2.153998 12 C 3.032408 2.547479 1.484552 2.453531 3.751701 13 O 2.946502 3.019896 2.405884 3.535008 4.749495 14 H 4.072776 3.462147 2.188791 2.639012 4.024072 15 H 1.094574 2.171882 2.825236 4.179361 4.883353 16 H 1.094807 2.159303 2.960057 4.244078 4.835952 17 H 1.094561 2.152658 3.450277 4.593646 4.825910 6 7 8 9 10 6 C 0.000000 7 C 1.396953 0.000000 8 H 2.150503 1.087368 0.000000 9 H 1.086887 2.152654 2.467834 0.000000 10 H 2.160648 3.408524 4.300726 2.493357 0.000000 11 H 3.391205 3.861123 4.948425 4.295683 2.486881 12 C 4.269076 3.795438 4.685246 5.355700 4.607821 13 O 5.081712 4.373272 5.100743 6.150828 5.651492 14 H 4.814711 4.583452 5.546444 5.880741 4.697418 15 H 4.529496 3.320731 3.572994 5.433707 5.954080 16 H 4.397717 3.174783 3.355008 5.254566 5.898247 17 H 4.003535 2.608748 2.334752 4.663412 5.890722 11 12 13 14 15 11 H 0.000000 12 C 2.618493 0.000000 13 O 3.741904 1.216180 0.000000 14 H 2.361252 1.114150 2.019753 0.000000 15 H 4.907279 2.898411 2.743429 3.814897 0.000000 16 H 5.025165 3.133239 2.684813 4.239629 1.750610 17 H 5.553180 4.099374 4.031853 5.113627 1.776726 16 17 16 H 0.000000 17 H 1.777192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9157278 1.4664389 0.9957580 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2389503682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002411 0.004620 -0.004235 Rot= 0.999998 0.000130 -0.000381 -0.001802 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.886200069 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033085 -0.000260606 -0.000034914 2 6 -0.000122704 -0.000032567 0.000037945 3 6 -0.000470678 -0.004845360 -0.001353362 4 6 -0.000161635 0.005205174 -0.000348079 5 6 0.000037845 -0.000039755 -0.000015753 6 6 -0.000040115 -0.000015155 -0.000023830 7 6 0.000037802 0.000105582 0.000102240 8 1 0.000022739 -0.000030150 -0.000053696 9 1 0.000005743 -0.000017185 0.000005272 10 1 -0.000006701 0.000015958 -0.000006251 11 1 0.000022422 -0.000019861 0.000015641 12 6 0.002351453 -0.005290964 0.005743747 13 8 -0.001694527 0.005022906 -0.004031158 14 1 -0.000037784 -0.000005791 -0.000016662 15 1 0.000016017 0.000054596 -0.000033492 16 1 0.000032712 0.000078746 0.000015837 17 1 0.000040496 0.000074432 -0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743747 RMS 0.001792034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007133525 RMS 0.001065758 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-04 DEPred=-2.76D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.1905D+00 3.7025D-01 Trust test= 9.85D-01 RLast= 1.23D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01146 0.01857 0.02009 0.02056 Eigenvalues --- 0.02156 0.02268 0.02410 0.02528 0.02784 Eigenvalues --- 0.04778 0.06525 0.06805 0.11832 0.13578 Eigenvalues --- 0.14433 0.15148 0.15613 0.15929 0.15998 Eigenvalues --- 0.16254 0.17359 0.20800 0.22108 0.22200 Eigenvalues --- 0.24033 0.25086 0.30741 0.32403 0.32809 Eigenvalues --- 0.33780 0.34154 0.34254 0.35172 0.35193 Eigenvalues --- 0.35268 0.35361 0.35839 0.42028 0.43464 Eigenvalues --- 0.47226 0.47691 0.49477 0.893561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42230961D-06 EMin= 1.09685635D-03 Quartic linear search produced a step of -0.00323. Iteration 1 RMS(Cart)= 0.00122961 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85350 0.00006 0.00000 0.00021 0.00021 2.85371 R2 2.06844 0.00006 0.00000 0.00023 0.00023 2.06868 R3 2.06889 -0.00006 -0.00000 -0.00026 -0.00026 2.06863 R4 2.06842 -0.00003 -0.00000 -0.00010 -0.00010 2.06832 R5 2.67396 -0.00003 -0.00001 0.00026 0.00025 2.67421 R6 2.64320 -0.00005 -0.00000 -0.00009 -0.00009 2.64311 R7 2.65012 -0.00005 -0.00001 -0.00002 -0.00002 2.65010 R8 2.80540 -0.00012 0.00001 -0.00040 -0.00038 2.80501 R9 2.63120 0.00000 0.00000 -0.00004 -0.00004 2.63116 R10 2.05650 0.00002 0.00000 0.00009 0.00009 2.05659 R11 2.63563 0.00007 0.00000 0.00003 0.00003 2.63565 R12 2.05253 -0.00001 0.00000 -0.00001 -0.00001 2.05252 R13 2.63986 0.00001 0.00000 -0.00012 -0.00012 2.63974 R14 2.05392 -0.00000 -0.00000 -0.00001 -0.00001 2.05391 R15 2.05483 0.00001 0.00000 0.00003 0.00003 2.05486 R16 2.29825 0.00014 -0.00000 0.00023 0.00023 2.29848 R17 2.10544 -0.00004 -0.00000 -0.00019 -0.00019 2.10525 A1 1.95495 -0.00002 -0.00000 -0.00029 -0.00029 1.95466 A2 1.93699 0.00001 -0.00000 0.00022 0.00022 1.93721 A3 1.92798 0.00002 0.00000 0.00011 0.00011 1.92809 A4 1.85323 -0.00002 0.00001 -0.00023 -0.00022 1.85301 A5 1.89381 -0.00004 -0.00001 -0.00060 -0.00061 1.89320 A6 1.89424 0.00005 0.00000 0.00079 0.00079 1.89503 A7 2.13583 -0.00007 -0.00001 -0.00023 -0.00024 2.13559 A8 2.09463 0.00013 0.00001 0.00009 0.00010 2.09473 A9 2.05272 -0.00006 -0.00000 0.00014 0.00014 2.05286 A10 2.10097 0.00016 0.00001 -0.00033 -0.00032 2.10065 A11 2.14544 -0.00019 -0.00001 -0.00099 -0.00100 2.14444 A12 2.03099 0.00023 0.00000 0.00114 0.00114 2.03213 A13 2.11212 -0.00010 -0.00001 0.00012 0.00011 2.11223 A14 2.07611 0.00005 0.00001 -0.00005 -0.00004 2.07607 A15 2.09495 0.00005 0.00000 -0.00007 -0.00007 2.09489 A16 2.07625 0.00001 0.00000 0.00014 0.00014 2.07639 A17 2.10159 0.00000 -0.00000 -0.00004 -0.00004 2.10155 A18 2.10532 -0.00001 -0.00000 -0.00010 -0.00010 2.10522 A19 2.09895 0.00001 -0.00000 -0.00019 -0.00019 2.09876 A20 2.09637 -0.00001 -0.00000 0.00002 0.00002 2.09639 A21 2.08786 0.00000 0.00000 0.00017 0.00017 2.08803 A22 2.12463 0.00001 -0.00000 0.00009 0.00009 2.12472 A23 2.07479 -0.00007 -0.00000 -0.00052 -0.00052 2.07428 A24 2.08372 0.00006 0.00000 0.00041 0.00042 2.08413 A25 2.19325 0.00004 -0.00001 -0.00068 -0.00069 2.19255 A26 1.98970 0.00023 0.00002 0.00050 0.00052 1.99022 A27 2.09609 0.00026 0.00001 0.00018 0.00019 2.09628 D1 -0.82431 -0.00005 -0.00000 -0.00182 -0.00183 -0.82613 D2 2.31593 0.00002 0.00000 -0.00165 -0.00165 2.31429 D3 1.24369 -0.00007 0.00000 -0.00215 -0.00215 1.24154 D4 -1.89926 -0.00000 0.00001 -0.00198 -0.00197 -1.90123 D5 -2.93763 0.00001 0.00001 -0.00094 -0.00093 -2.93857 D6 0.20261 0.00008 0.00001 -0.00077 -0.00075 0.20185 D7 -3.10567 -0.00078 -0.00002 0.00109 0.00108 -3.10459 D8 -0.08378 0.00116 0.00002 -0.00059 -0.00057 -0.08435 D9 0.03724 -0.00084 -0.00002 0.00092 0.00090 0.03815 D10 3.05914 0.00109 0.00001 -0.00076 -0.00075 3.05839 D11 3.10541 0.00026 -0.00000 -0.00125 -0.00125 3.10416 D12 -0.02589 0.00016 0.00000 0.00042 0.00042 -0.02547 D13 -0.03747 0.00033 0.00000 -0.00108 -0.00108 -0.03855 D14 3.11441 0.00023 0.00000 0.00059 0.00059 3.11500 D15 -0.01157 0.00088 0.00003 -0.00032 -0.00029 -0.01186 D16 3.13223 0.00073 0.00002 -0.00118 -0.00116 3.13108 D17 -3.04105 -0.00091 -0.00000 0.00139 0.00139 -3.03966 D18 0.10275 -0.00106 -0.00001 0.00053 0.00053 0.10327 D19 -0.51308 0.00528 -0.00003 0.00171 0.00168 -0.51140 D20 2.72685 -0.00093 -0.00029 0.00176 0.00147 2.72831 D21 2.51328 0.00713 -0.00000 0.00000 -0.00000 2.51327 D22 -0.52998 0.00093 -0.00026 0.00005 -0.00021 -0.53019 D23 -0.01527 -0.00035 -0.00002 -0.00016 -0.00018 -0.01545 D24 3.13295 -0.00024 -0.00001 0.00005 0.00004 3.13300 D25 3.12409 -0.00020 -0.00001 0.00071 0.00070 3.12479 D26 -0.01087 -0.00009 -0.00001 0.00092 0.00092 -0.00995 D27 0.01546 -0.00018 -0.00000 0.00002 0.00001 0.01547 D28 -3.12582 0.00005 0.00000 -0.00047 -0.00047 -3.12628 D29 -3.13278 -0.00029 -0.00001 -0.00020 -0.00021 -3.13299 D30 0.00913 -0.00006 -0.00000 -0.00069 -0.00069 0.00844 D31 0.01152 0.00019 0.00001 0.00062 0.00064 0.01216 D32 -3.14041 0.00028 0.00001 -0.00106 -0.00105 -3.14147 D33 -3.13039 -0.00004 0.00000 0.00111 0.00112 -3.12927 D34 0.00086 0.00006 -0.00000 -0.00057 -0.00057 0.00029 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005319 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-6.936022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001759 -0.198830 -0.001015 2 6 0 -0.010460 -0.049793 1.501679 3 6 0 1.172584 0.146392 2.253022 4 6 0 1.117488 0.235401 3.651479 5 6 0 -0.095817 0.147624 4.328843 6 6 0 -1.269971 -0.012890 3.593409 7 6 0 -1.221049 -0.102352 2.200248 8 1 0 -2.144832 -0.227251 1.640402 9 1 0 -2.228743 -0.069198 4.102235 10 1 0 -0.126100 0.209868 5.412780 11 1 0 2.042507 0.376510 4.207201 12 6 0 2.526649 0.118071 1.645571 13 8 0 2.849797 -0.524484 0.664707 14 1 0 3.296070 0.676785 2.226036 15 1 0 0.613833 0.569436 -0.484227 16 1 0 0.431626 -1.161323 -0.296182 17 1 0 -1.015209 -0.133965 -0.400405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510117 0.000000 3 C 2.563336 1.415131 0.000000 4 C 3.843712 2.444431 1.402370 0.000000 5 C 4.344793 2.835333 2.432668 1.392348 0.000000 6 C 3.817297 2.441938 2.790714 2.401037 1.394728 7 C 2.519946 1.398673 2.407102 2.772887 2.420651 8 H 2.702389 2.146224 3.394136 3.860208 3.400986 9 H 4.672109 3.418193 3.877511 3.390165 2.155860 10 H 5.430706 3.921417 3.416824 2.156234 1.086145 11 H 4.712192 3.422902 2.151404 1.088301 2.153976 12 C 3.030964 2.546724 1.484349 2.454215 3.752086 13 O 2.942883 3.017768 2.405382 3.535410 4.749133 14 H 4.071725 3.462044 2.188890 2.640631 4.025756 15 H 1.094697 2.171868 2.825544 4.179631 4.883356 16 H 1.094670 2.159455 2.959321 4.243263 4.835535 17 H 1.094506 2.152796 3.450465 4.593756 4.826009 6 7 8 9 10 6 C 0.000000 7 C 1.396888 0.000000 8 H 2.150714 1.087383 0.000000 9 H 1.086884 2.152696 2.468329 0.000000 10 H 2.160596 3.408337 4.300836 2.493293 0.000000 11 H 3.391295 3.861084 4.948413 4.295724 2.486775 12 C 4.269139 3.794930 4.684229 5.355746 4.608402 13 O 5.080503 4.371255 5.097709 6.149426 5.651498 14 H 4.816025 4.583894 5.546500 5.882191 4.699426 15 H 4.529342 3.320315 3.571972 5.433574 5.954115 16 H 4.398096 3.175676 3.355738 5.255128 5.897752 17 H 4.003762 2.608978 2.334447 4.663757 5.890828 11 12 13 14 15 11 H 0.000000 12 C 2.619758 0.000000 13 O 3.743363 1.216304 0.000000 14 H 2.363599 1.114052 2.019890 0.000000 15 H 4.907935 2.898040 2.741578 3.814636 0.000000 16 H 5.023976 3.129916 2.678885 4.236186 1.750453 17 H 5.553399 4.098084 4.028056 5.112987 1.776394 16 17 16 H 0.000000 17 H 1.777542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9173911 1.4665618 0.9960335 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2681994103 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001251 0.000403 0.000097 Rot= 1.000000 0.000010 -0.000077 0.000072 Ang= 0.01 deg. 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) = -384.886200634 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011582 -0.000031530 -0.000009169 2 6 -0.000038404 0.000007970 0.000002645 3 6 -0.000696404 -0.004961503 -0.001408837 4 6 -0.000020455 0.005200008 -0.000342688 5 6 -0.000000359 0.000004762 0.000001657 6 6 -0.000005671 0.000005689 0.000008506 7 6 0.000013088 -0.000016853 -0.000010408 8 1 -0.000002936 0.000003406 -0.000005679 9 1 0.000002546 0.000003229 -0.000000945 10 1 0.000002167 -0.000001435 0.000000376 11 1 -0.000001119 0.000004501 0.000003203 12 6 0.002378909 -0.005385328 0.005631746 13 8 -0.001612366 0.005123841 -0.003881882 14 1 -0.000003489 0.000010045 0.000002476 15 1 0.000000010 0.000003311 -0.000002117 16 1 0.000004610 0.000014545 0.000007982 17 1 -0.000008545 0.000015344 0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631746 RMS 0.001796230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007133218 RMS 0.001064513 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 25 out of 61 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 DE= -5.65D-07 DEPred=-6.94D-07 R= 8.15D-01 Trust test= 8.15D-01 RLast= 6.44D-03 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00109 0.01168 0.01859 0.02017 0.02054 Eigenvalues --- 0.02157 0.02275 0.02407 0.02570 0.02784 Eigenvalues --- 0.04771 0.06182 0.06807 0.11824 0.14059 Eigenvalues --- 0.14597 0.15195 0.15596 0.15870 0.16002 Eigenvalues --- 0.16274 0.18337 0.20785 0.22103 0.22318 Eigenvalues --- 0.24181 0.26383 0.30879 0.32334 0.32772 Eigenvalues --- 0.33666 0.34154 0.34255 0.35183 0.35206 Eigenvalues --- 0.35269 0.35491 0.36048 0.42059 0.43646 Eigenvalues --- 0.47493 0.47844 0.49644 0.892131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.77944786D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94693 0.05307 Iteration 1 RMS(Cart)= 0.00028301 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85371 -0.00000 -0.00001 0.00002 0.00001 2.85372 R2 2.06868 0.00000 -0.00001 0.00004 0.00003 2.06870 R3 2.06863 -0.00001 0.00001 -0.00005 -0.00004 2.06859 R4 2.06832 0.00001 0.00001 0.00000 0.00001 2.06832 R5 2.67421 -0.00000 -0.00001 0.00005 0.00004 2.67425 R6 2.64311 -0.00001 0.00000 -0.00004 -0.00003 2.64308 R7 2.65010 -0.00005 0.00000 0.00000 0.00000 2.65010 R8 2.80501 -0.00002 0.00002 -0.00008 -0.00006 2.80496 R9 2.63116 0.00000 0.00000 0.00000 0.00000 2.63116 R10 2.05659 0.00000 -0.00000 0.00001 0.00000 2.05659 R11 2.63565 0.00005 -0.00000 -0.00000 -0.00000 2.63565 R12 2.05252 0.00000 0.00000 -0.00000 0.00000 2.05252 R13 2.63974 0.00005 0.00001 0.00002 0.00003 2.63976 R14 2.05391 -0.00000 0.00000 -0.00001 -0.00001 2.05391 R15 2.05486 0.00000 -0.00000 0.00001 0.00001 2.05487 R16 2.29848 -0.00000 -0.00001 -0.00000 -0.00001 2.29847 R17 2.10525 0.00000 0.00001 0.00001 0.00002 2.10527 A1 1.95466 0.00000 0.00002 -0.00008 -0.00007 1.95459 A2 1.93721 -0.00000 -0.00001 0.00002 0.00001 1.93722 A3 1.92809 -0.00001 -0.00001 -0.00003 -0.00003 1.92806 A4 1.85301 -0.00000 0.00001 -0.00003 -0.00001 1.85299 A5 1.89320 -0.00000 0.00003 -0.00011 -0.00007 1.89313 A6 1.89503 0.00001 -0.00004 0.00023 0.00019 1.89523 A7 2.13559 0.00008 0.00001 -0.00001 -0.00000 2.13559 A8 2.09473 0.00002 -0.00001 0.00001 0.00000 2.09473 A9 2.05286 -0.00010 -0.00001 0.00001 -0.00000 2.05286 A10 2.10065 0.00019 0.00002 -0.00004 -0.00002 2.10063 A11 2.14444 0.00007 0.00005 0.00028 0.00033 2.14477 A12 2.03213 -0.00007 -0.00006 -0.00021 -0.00027 2.03186 A13 2.11223 -0.00010 -0.00001 0.00003 0.00003 2.11226 A14 2.07607 0.00005 0.00000 -0.00001 -0.00001 2.07606 A15 2.09489 0.00004 0.00000 -0.00002 -0.00002 2.09487 A16 2.07639 -0.00001 -0.00001 0.00000 -0.00001 2.07638 A17 2.10155 0.00000 0.00000 -0.00001 -0.00001 2.10154 A18 2.10522 0.00001 0.00001 0.00001 0.00002 2.10524 A19 2.09876 0.00004 0.00001 -0.00002 -0.00001 2.09875 A20 2.09639 -0.00002 -0.00000 0.00001 0.00001 2.09640 A21 2.08803 -0.00002 -0.00001 0.00001 0.00000 2.08803 A22 2.12472 0.00000 -0.00000 0.00003 0.00002 2.12474 A23 2.07428 -0.00001 0.00003 -0.00006 -0.00003 2.07425 A24 2.08413 0.00001 -0.00002 0.00003 0.00001 2.08414 A25 2.19255 0.00022 0.00004 0.00018 0.00021 2.19276 A26 1.99022 0.00014 -0.00003 -0.00015 -0.00018 1.99004 A27 2.09628 0.00016 -0.00001 -0.00001 -0.00002 2.09626 D1 -0.82613 -0.00003 0.00010 -0.00030 -0.00020 -0.82633 D2 2.31429 0.00003 0.00009 -0.00032 -0.00023 2.31405 D3 1.24154 -0.00003 0.00011 -0.00037 -0.00026 1.24128 D4 -1.90123 0.00003 0.00010 -0.00039 -0.00029 -1.90151 D5 -2.93857 -0.00002 0.00005 -0.00008 -0.00003 -2.93860 D6 0.20185 0.00004 0.00004 -0.00011 -0.00007 0.20179 D7 -3.10459 -0.00081 -0.00006 -0.00004 -0.00010 -3.10469 D8 -0.08435 0.00115 0.00003 0.00018 0.00021 -0.08414 D9 0.03815 -0.00087 -0.00005 -0.00002 -0.00007 0.03808 D10 3.05839 0.00109 0.00004 0.00021 0.00024 3.05863 D11 3.10416 0.00029 0.00007 0.00012 0.00019 3.10434 D12 -0.02547 0.00016 -0.00002 -0.00002 -0.00004 -0.02551 D13 -0.03855 0.00035 0.00006 0.00010 0.00016 -0.03840 D14 3.11500 0.00022 -0.00003 -0.00004 -0.00007 3.11493 D15 -0.01186 0.00088 0.00002 -0.00004 -0.00003 -0.01189 D16 3.13108 0.00076 0.00006 0.00009 0.00015 3.13122 D17 -3.03966 -0.00096 -0.00007 -0.00029 -0.00036 -3.04002 D18 0.10327 -0.00108 -0.00003 -0.00016 -0.00019 0.10309 D19 -0.51140 0.00524 -0.00009 -0.00022 -0.00031 -0.51172 D20 2.72831 -0.00095 -0.00008 -0.00039 -0.00046 2.72785 D21 2.51327 0.00713 0.00000 0.00000 0.00000 2.51328 D22 -0.53019 0.00095 0.00001 -0.00016 -0.00015 -0.53034 D23 -0.01545 -0.00035 0.00001 0.00003 0.00004 -0.01541 D24 3.13300 -0.00024 -0.00000 0.00007 0.00007 3.13307 D25 3.12479 -0.00022 -0.00004 -0.00010 -0.00014 3.12465 D26 -0.00995 -0.00011 -0.00005 -0.00006 -0.00010 -0.01006 D27 0.01547 -0.00018 -0.00000 0.00005 0.00005 0.01552 D28 -3.12628 0.00006 0.00002 0.00005 0.00008 -3.12621 D29 -3.13299 -0.00029 0.00001 0.00001 0.00002 -3.13297 D30 0.00844 -0.00005 0.00004 0.00001 0.00004 0.00848 D31 0.01216 0.00017 -0.00003 -0.00012 -0.00015 0.01201 D32 -3.14147 0.00031 0.00006 0.00003 0.00008 -3.14139 D33 -3.12927 -0.00007 -0.00006 -0.00012 -0.00018 -3.12945 D34 0.00029 0.00007 0.00003 0.00003 0.00006 0.00034 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-5.525898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4151 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2163 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9936 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9939 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4717 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.1695 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.4726 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.3604 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.0192 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.6203 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3584 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 122.8673 -DE/DX = 0.0001 ! ! A12 A(4,3,12) 116.4327 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 121.022 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.9499 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.0281 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9685 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.41 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6203 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2501 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1145 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6354 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.7372 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8473 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.412 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.6239 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 114.0312 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1081 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -47.3339 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 132.5988 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 71.1351 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -108.9322 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -168.3674 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 11.5653 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.8802 -DE/DX = -0.0008 ! ! D8 D(1,2,3,12) -4.8329 -DE/DX = 0.0011 ! ! D9 D(7,2,3,4) 2.1856 -DE/DX = -0.0009 ! ! D10 D(7,2,3,12) 175.2328 -DE/DX = 0.0011 ! ! D11 D(1,2,7,6) 177.8551 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -1.4593 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.209 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.4765 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.6796 -DE/DX = 0.0009 ! ! D16 D(2,3,4,11) 179.3974 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -174.1599 -DE/DX = -0.001 ! ! D18 D(12,3,4,11) 5.9171 -DE/DX = -0.0011 ! ! D19 D(2,3,12,13) -29.3013 -DE/DX = 0.0052 ! ! D20 D(2,3,12,14) 156.3209 -DE/DX = -0.0009 ! ! D21 D(4,3,12,13) 144.0 -DE/DX = 0.0071 ! ! D22 D(4,3,12,14) -30.3777 -DE/DX = 0.0009 ! ! D23 D(3,4,5,6) -0.885 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) 179.5076 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.0372 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.5702 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.8865 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.1228 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.507 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.4837 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.6965 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9928 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.2942 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.0165 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01124629 RMS(Int)= 0.00772503 Iteration 2 RMS(Cart)= 0.00024244 RMS(Int)= 0.00772063 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00772063 Iteration 1 RMS(Cart)= 0.00476990 RMS(Int)= 0.00327242 Iteration 2 RMS(Cart)= 0.00202289 RMS(Int)= 0.00365003 Iteration 3 RMS(Cart)= 0.00085745 RMS(Int)= 0.00400111 Iteration 4 RMS(Cart)= 0.00036342 RMS(Int)= 0.00417502 Iteration 5 RMS(Cart)= 0.00015402 RMS(Int)= 0.00425257 Iteration 6 RMS(Cart)= 0.00006528 RMS(Int)= 0.00428608 Iteration 7 RMS(Cart)= 0.00002767 RMS(Int)= 0.00430039 Iteration 8 RMS(Cart)= 0.00001173 RMS(Int)= 0.00430648 Iteration 9 RMS(Cart)= 0.00000497 RMS(Int)= 0.00430906 Iteration 10 RMS(Cart)= 0.00000211 RMS(Int)= 0.00431016 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00431062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005894 -0.207271 0.001301 2 6 0 -0.008404 -0.059516 1.504110 3 6 0 1.173950 0.125072 2.258922 4 6 0 1.117465 0.227850 3.656095 5 6 0 -0.097743 0.149809 4.331282 6 6 0 -1.271264 -0.008584 3.593796 7 6 0 -1.220491 -0.102506 2.200690 8 1 0 -2.144206 -0.221335 1.639399 9 1 0 -2.231443 -0.056459 4.100825 10 1 0 -0.130280 0.219379 5.414711 11 1 0 2.042033 0.370197 4.212257 12 6 0 2.528504 0.105994 1.652270 13 8 0 2.836586 -0.460142 0.620483 14 1 0 3.295285 0.667560 2.233498 15 1 0 0.625619 0.556215 -0.479767 16 1 0 0.428215 -1.173094 -0.293816 17 1 0 -1.009590 -0.133167 -0.400273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510123 0.000000 3 C 2.563525 1.414841 0.000000 4 C 3.844795 2.445650 1.402087 0.000000 5 C 4.345916 2.836319 2.431561 1.392371 0.000000 6 C 3.817936 2.442171 2.789054 2.401210 1.395036 7 C 2.520379 1.398652 2.405936 2.773694 2.421497 8 H 2.703052 2.146192 3.393223 3.861001 3.401764 9 H 4.672742 3.418310 3.875856 3.390251 2.156000 10 H 5.431905 3.922428 3.415979 2.156309 1.086148 11 H 4.712907 3.423888 2.151552 1.088303 2.154385 12 C 3.031072 2.546615 1.484321 2.453813 3.751826 13 O 2.908633 3.005871 2.406515 3.555791 4.769942 14 H 4.070397 3.460492 2.189750 2.638186 4.022611 15 H 1.094713 2.171837 2.826122 4.177929 4.882071 16 H 1.094652 2.159451 2.959362 4.247295 4.839239 17 H 1.094513 2.152782 3.450485 4.594434 4.826920 6 7 8 9 10 6 C 0.000000 7 C 1.397191 0.000000 8 H 2.151037 1.087391 0.000000 9 H 1.086882 2.152825 2.468484 0.000000 10 H 2.160912 3.409120 4.301524 2.493445 0.000000 11 H 3.391741 3.861853 4.949152 4.296166 2.487486 12 C 4.268594 3.794628 4.684179 5.355269 4.608466 13 O 5.091063 4.368618 5.089548 6.161222 5.678791 14 H 4.812583 4.581082 5.543568 5.878421 4.696327 15 H 4.528916 3.320675 3.573147 5.433231 5.952286 16 H 4.399755 3.175996 3.355669 5.256760 5.902388 17 H 4.004571 2.609680 2.335677 4.664621 5.891648 11 12 13 14 15 11 H 0.000000 12 C 2.619159 0.000000 13 O 3.771156 1.216556 0.000000 14 H 2.361050 1.114062 2.020874 0.000000 15 H 4.904684 2.892965 2.670562 3.808060 0.000000 16 H 5.029001 3.136005 2.672918 4.242100 1.750444 17 H 5.553486 4.097345 3.992733 5.109781 1.776366 16 17 16 H 0.000000 17 H 1.777656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9412995 1.4633442 0.9937249 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3586435943 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.012773 0.013832 -0.002268 Rot= 0.999995 -0.001664 -0.001326 -0.002328 Ang= -0.36 deg. 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) = -384.887148544 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264537 0.000051236 0.000043217 2 6 -0.000126047 -0.000582772 -0.000351464 3 6 0.001988133 -0.005203918 -0.000210530 4 6 -0.001008778 0.004091905 0.000203821 5 6 0.000176466 0.000280269 0.000052737 6 6 0.000098971 0.000073606 -0.000239813 7 6 -0.000113412 0.000167348 0.000283418 8 1 0.000005476 0.000010228 0.000012224 9 1 0.000005887 -0.000072142 0.000005346 10 1 -0.000071626 0.000030223 0.000010887 11 1 0.000006211 -0.000192142 -0.000059888 12 6 -0.000744598 0.001938902 -0.000276711 13 8 -0.000391648 0.002372698 -0.001327946 14 1 0.000540098 -0.002719526 0.001746954 15 1 0.000026188 -0.000228061 0.000130334 16 1 0.000041299 0.000088140 -0.000162750 17 1 -0.000168084 -0.000105994 0.000140164 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203918 RMS 0.001193395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885787 RMS 0.000757870 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00109 0.01165 0.01860 0.02017 0.02053 Eigenvalues --- 0.02157 0.02275 0.02406 0.02569 0.02784 Eigenvalues --- 0.04765 0.06182 0.06808 0.11824 0.14060 Eigenvalues --- 0.14596 0.15197 0.15596 0.15870 0.16002 Eigenvalues --- 0.16274 0.18335 0.20796 0.22103 0.22321 Eigenvalues --- 0.24185 0.26385 0.30881 0.32333 0.32774 Eigenvalues --- 0.33666 0.34154 0.34255 0.35183 0.35206 Eigenvalues --- 0.35269 0.35490 0.36046 0.42063 0.43655 Eigenvalues --- 0.47493 0.47846 0.49644 0.892131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.21257450D-04 EMin= 1.09173245D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01851194 RMS(Int)= 0.00068801 Iteration 2 RMS(Cart)= 0.00064048 RMS(Int)= 0.00016876 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016876 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85372 -0.00013 0.00000 -0.00076 -0.00076 2.85296 R2 2.06871 -0.00020 0.00000 -0.00031 -0.00031 2.06840 R3 2.06859 -0.00002 0.00000 0.00002 0.00002 2.06862 R4 2.06833 0.00010 0.00000 0.00012 0.00012 2.06845 R5 2.67366 0.00075 0.00000 0.00211 0.00211 2.67577 R6 2.64307 0.00017 0.00000 0.00021 0.00021 2.64328 R7 2.64956 0.00059 0.00000 0.00150 0.00150 2.65106 R8 2.80496 -0.00062 0.00000 -0.00359 -0.00359 2.80137 R9 2.63120 -0.00022 0.00000 -0.00090 -0.00090 2.63030 R10 2.05659 -0.00005 0.00000 -0.00003 -0.00003 2.05656 R11 2.63624 -0.00019 0.00000 -0.00022 -0.00023 2.63601 R12 2.05252 0.00001 0.00000 -0.00004 -0.00004 2.05248 R13 2.64031 -0.00028 0.00000 -0.00066 -0.00066 2.63965 R14 2.05391 0.00000 0.00000 0.00003 0.00003 2.05394 R15 2.05487 -0.00001 0.00000 -0.00004 -0.00004 2.05483 R16 2.29896 -0.00008 0.00000 0.00041 0.00041 2.29936 R17 2.10527 -0.00009 0.00000 0.00007 0.00007 2.10534 A1 1.95459 -0.00004 0.00000 -0.00053 -0.00053 1.95406 A2 1.93721 0.00026 0.00000 0.00096 0.00096 1.93817 A3 1.92806 -0.00026 0.00000 -0.00098 -0.00098 1.92708 A4 1.85300 -0.00015 0.00000 -0.00193 -0.00193 1.85107 A5 1.89313 0.00021 0.00000 0.00198 0.00198 1.89511 A6 1.89523 -0.00002 0.00000 0.00054 0.00054 1.89577 A7 2.13621 0.00074 0.00000 0.00135 0.00135 2.13756 A8 2.09535 -0.00064 0.00000 -0.00199 -0.00199 2.09335 A9 2.05163 -0.00010 0.00000 0.00065 0.00065 2.05228 A10 2.10311 -0.00057 0.00000 -0.00314 -0.00315 2.09995 A11 2.14468 0.00051 0.00000 0.00304 0.00302 2.14771 A12 2.03195 0.00017 0.00000 -0.00065 -0.00066 2.03128 A13 2.11095 0.00040 0.00000 0.00249 0.00248 2.11344 A14 2.07671 -0.00026 0.00000 -0.00204 -0.00204 2.07468 A15 2.09552 -0.00014 0.00000 -0.00045 -0.00045 2.09507 A16 2.07623 -0.00007 0.00000 -0.00056 -0.00057 2.07567 A17 2.10164 0.00011 0.00000 0.00047 0.00048 2.10211 A18 2.10528 -0.00003 0.00000 0.00010 0.00010 2.10538 A19 2.09921 0.00008 0.00000 -0.00013 -0.00014 2.09908 A20 2.09617 -0.00004 0.00000 0.00018 0.00018 2.09635 A21 2.08780 -0.00004 0.00000 -0.00004 -0.00004 2.08776 A22 2.12469 0.00026 0.00000 0.00070 0.00070 2.12539 A23 2.07424 -0.00012 0.00000 -0.00036 -0.00036 2.07389 A24 2.08420 -0.00014 0.00000 -0.00034 -0.00034 2.08386 A25 2.19409 0.00049 0.00000 0.00491 0.00405 2.19814 A26 1.99149 -0.00042 0.00000 -0.00431 -0.00517 1.98632 A27 2.09758 -0.00007 0.00000 -0.00107 -0.00194 2.09565 D1 -0.82678 0.00002 0.00000 -0.01318 -0.01318 -0.83997 D2 2.31450 0.00002 0.00000 -0.01441 -0.01441 2.30009 D3 1.24084 -0.00003 0.00000 -0.01533 -0.01533 1.22551 D4 -1.90106 -0.00002 0.00000 -0.01655 -0.01655 -1.91762 D5 -2.93905 -0.00005 0.00000 -0.01467 -0.01467 -2.95371 D6 0.20224 -0.00004 0.00000 -0.01589 -0.01589 0.18635 D7 -3.11651 -0.00053 0.00000 0.00524 0.00523 -3.11127 D8 -0.06729 0.00105 0.00000 -0.00485 -0.00486 -0.07215 D9 0.02539 -0.00054 0.00000 0.00643 0.00643 0.03182 D10 3.07460 0.00104 0.00000 -0.00366 -0.00367 3.07094 D11 3.10858 0.00023 0.00000 0.00085 0.00084 3.10942 D12 -0.02317 0.00013 0.00000 0.00095 0.00094 -0.02223 D13 -0.03330 0.00023 0.00000 -0.00032 -0.00033 -0.03363 D14 3.11813 0.00013 0.00000 -0.00022 -0.00022 3.11790 D15 0.00108 0.00051 0.00000 -0.00912 -0.00912 -0.00804 D16 -3.14091 0.00048 0.00000 -0.00821 -0.00820 3.13408 D17 -3.05390 -0.00100 0.00000 0.00013 0.00012 -3.05378 D18 0.08730 -0.00103 0.00000 0.00105 0.00104 0.08833 D19 -0.43473 0.00181 0.00000 0.00984 0.00987 -0.42487 D20 2.71401 0.00240 0.00000 0.08752 0.08750 2.80151 D21 2.61799 0.00329 0.00000 0.00000 0.00001 2.61800 D22 -0.51645 0.00389 0.00000 0.07768 0.07764 -0.43881 D23 -0.02049 -0.00016 0.00000 0.00537 0.00537 -0.01512 D24 3.12959 -0.00011 0.00000 0.00351 0.00351 3.13310 D25 3.12151 -0.00013 0.00000 0.00444 0.00444 3.12595 D26 -0.01160 -0.00008 0.00000 0.00258 0.00258 -0.00902 D27 0.01287 -0.00014 0.00000 0.00081 0.00082 0.01368 D28 -3.12535 -0.00001 0.00000 -0.00228 -0.00228 -3.12763 D29 -3.13723 -0.00019 0.00000 0.00268 0.00268 -3.13455 D30 0.00773 -0.00006 0.00000 -0.00041 -0.00041 0.00732 D31 0.01460 0.00010 0.00000 -0.00336 -0.00336 0.01124 D32 -3.13689 0.00020 0.00000 -0.00345 -0.00346 -3.14035 D33 -3.13035 -0.00003 0.00000 -0.00028 -0.00027 -3.13063 D34 0.00135 0.00008 0.00000 -0.00038 -0.00038 0.00097 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.104845 0.001800 NO RMS Displacement 0.018464 0.001200 NO Predicted change in Energy=-2.647535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000087 -0.207475 -0.000964 2 6 0 -0.009382 -0.056740 1.501185 3 6 0 1.174738 0.136296 2.253204 4 6 0 1.117516 0.234727 3.651458 5 6 0 -0.096002 0.155320 4.328535 6 6 0 -1.269863 -0.006889 3.592646 7 6 0 -1.220106 -0.104050 2.200076 8 1 0 -2.143964 -0.229098 1.640419 9 1 0 -2.229305 -0.058126 4.100776 10 1 0 -0.127257 0.224974 5.411977 11 1 0 2.042867 0.375903 4.206582 12 6 0 2.528277 0.118696 1.648889 13 8 0 2.842087 -0.442787 0.616032 14 1 0 3.306713 0.612078 2.274846 15 1 0 0.602730 0.566554 -0.486275 16 1 0 0.440593 -1.164689 -0.297333 17 1 0 -1.019424 -0.154695 -0.396272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509722 0.000000 3 C 2.565086 1.415957 0.000000 4 C 3.845096 2.445102 1.402881 0.000000 5 C 4.345732 2.836615 2.433545 1.391893 0.000000 6 C 3.816622 2.442439 2.791179 2.400295 1.394917 7 C 2.518675 1.398764 2.407460 2.772319 2.420996 8 H 2.700151 2.146051 3.394525 3.859619 3.401161 9 H 4.670759 3.418470 3.877993 3.389522 2.156019 10 H 5.431677 3.922697 3.417733 2.156150 1.086128 11 H 4.713537 3.423168 2.150987 1.088287 2.153669 12 C 3.036614 2.548000 1.482422 2.452344 3.750825 13 O 2.917878 3.010549 2.407431 3.556259 4.772083 14 H 4.097061 3.470210 2.184527 2.613435 4.000593 15 H 1.094548 2.170984 2.831442 4.182816 4.882596 16 H 1.094665 2.159790 2.955803 4.243764 4.840353 17 H 1.094578 2.151772 3.452353 4.593721 4.824170 6 7 8 9 10 6 C 0.000000 7 C 1.396842 0.000000 8 H 2.150493 1.087367 0.000000 9 H 1.086899 2.152499 2.467766 0.000000 10 H 2.160850 3.408648 4.300923 2.493592 0.000000 11 H 3.390815 3.860493 4.947805 4.295466 2.487005 12 C 4.268469 3.795233 4.685175 5.355147 4.606950 13 O 5.094936 4.373254 5.094678 6.165260 5.680140 14 H 4.802580 4.583724 5.551573 5.867768 4.667290 15 H 4.524715 3.314955 3.563737 5.426941 5.953061 16 H 4.404327 3.181183 3.363056 5.262718 5.903374 17 H 3.999504 2.604585 2.327710 4.657958 5.888621 11 12 13 14 15 11 H 0.000000 12 C 2.616022 0.000000 13 O 3.768428 1.216771 0.000000 14 H 2.320494 1.114097 2.019970 0.000000 15 H 4.912560 2.909851 2.692317 3.864892 0.000000 16 H 5.022544 3.129421 2.668811 4.241185 1.749054 17 H 5.553865 4.104096 4.002378 5.141816 1.777550 16 17 16 H 0.000000 17 H 1.778068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9366798 1.4635317 0.9927430 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2956927568 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001999 0.004820 -0.003709 Rot= 0.999999 0.000144 -0.000315 -0.001542 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.887408252 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014261 0.000001044 0.000036362 2 6 0.000004792 0.000029421 -0.000023079 3 6 -0.000482487 -0.004100516 -0.000919369 4 6 -0.000116613 0.004448154 -0.000346746 5 6 -0.000015854 0.000014434 0.000001107 6 6 -0.000002417 -0.000003575 0.000003177 7 6 0.000018823 0.000008655 0.000014356 8 1 0.000005463 -0.000009128 -0.000003520 9 1 0.000005246 -0.000000402 0.000005344 10 1 -0.000010743 0.000004707 0.000002315 11 1 -0.000011159 -0.000011798 0.000013897 12 6 0.001913863 -0.005103028 0.004217329 13 8 -0.001352169 0.004738437 -0.002936352 14 1 0.000007531 -0.000000993 -0.000036727 15 1 -0.000000618 -0.000002423 -0.000006302 16 1 0.000013268 -0.000004448 -0.000017106 17 1 0.000008812 -0.000008541 -0.000004687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005103028 RMS 0.001522460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006145066 RMS 0.000917579 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-04 DEPred=-2.65D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.1905D+00 3.7493D-01 Trust test= 9.81D-01 RLast= 1.25D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.01177 0.01861 0.02016 0.02054 Eigenvalues --- 0.02157 0.02274 0.02407 0.02568 0.02784 Eigenvalues --- 0.04807 0.06182 0.06812 0.11825 0.14053 Eigenvalues --- 0.14591 0.15190 0.15596 0.15877 0.16001 Eigenvalues --- 0.16275 0.18317 0.20793 0.22102 0.22339 Eigenvalues --- 0.24186 0.26454 0.30873 0.32334 0.32774 Eigenvalues --- 0.33666 0.34154 0.34255 0.35183 0.35206 Eigenvalues --- 0.35269 0.35491 0.36057 0.42055 0.43671 Eigenvalues --- 0.47501 0.47860 0.49656 0.892111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.24235134D-07 EMin= 1.09306999D-03 Quartic linear search produced a step of -0.00554. Iteration 1 RMS(Cart)= 0.00160471 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85296 -0.00001 0.00000 -0.00000 0.00000 2.85296 R2 2.06840 0.00000 0.00000 0.00006 0.00007 2.06846 R3 2.06862 0.00001 -0.00000 -0.00005 -0.00005 2.06857 R4 2.06845 -0.00001 -0.00000 -0.00002 -0.00002 2.06843 R5 2.67577 -0.00008 -0.00001 0.00007 0.00006 2.67583 R6 2.64328 -0.00001 -0.00000 -0.00004 -0.00004 2.64324 R7 2.65106 -0.00003 -0.00001 -0.00006 -0.00006 2.65100 R8 2.80137 0.00002 0.00002 0.00009 0.00011 2.80148 R9 2.63030 0.00002 0.00001 0.00005 0.00006 2.63035 R10 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 R11 2.63601 0.00002 0.00000 -0.00005 -0.00005 2.63596 R12 2.05248 0.00000 0.00000 0.00001 0.00001 2.05249 R13 2.63965 0.00003 0.00000 -0.00000 0.00000 2.63965 R14 2.05394 -0.00000 -0.00000 -0.00001 -0.00001 2.05393 R15 2.05483 -0.00000 0.00000 -0.00000 0.00000 2.05483 R16 2.29936 -0.00004 -0.00000 -0.00003 -0.00003 2.29933 R17 2.10534 -0.00002 -0.00000 -0.00009 -0.00009 2.10524 A1 1.95406 0.00000 0.00000 -0.00008 -0.00008 1.95398 A2 1.93817 0.00001 -0.00001 0.00017 0.00017 1.93834 A3 1.92708 0.00001 0.00001 0.00001 0.00001 1.92709 A4 1.85107 -0.00001 0.00001 -0.00010 -0.00009 1.85098 A5 1.89511 -0.00001 -0.00001 -0.00011 -0.00013 1.89498 A6 1.89577 -0.00001 -0.00000 0.00012 0.00011 1.89588 A7 2.13756 -0.00002 -0.00001 -0.00004 -0.00005 2.13751 A8 2.09335 0.00008 0.00001 -0.00001 0.00000 2.09335 A9 2.05228 -0.00006 -0.00000 0.00005 0.00005 2.05232 A10 2.09995 0.00014 0.00002 -0.00011 -0.00009 2.09986 A11 2.14771 -0.00018 -0.00002 -0.00069 -0.00071 2.14700 A12 2.03128 0.00018 0.00000 0.00083 0.00084 2.03212 A13 2.11344 -0.00008 -0.00001 0.00005 0.00004 2.11348 A14 2.07468 0.00006 0.00001 0.00015 0.00016 2.07483 A15 2.09507 0.00002 0.00000 -0.00020 -0.00020 2.09487 A16 2.07567 -0.00001 0.00000 0.00004 0.00004 2.07571 A17 2.10211 0.00002 -0.00000 -0.00001 -0.00001 2.10210 A18 2.10538 -0.00001 -0.00000 -0.00003 -0.00003 2.10536 A19 2.09908 0.00002 0.00000 -0.00007 -0.00007 2.09901 A20 2.09635 -0.00002 -0.00000 -0.00001 -0.00001 2.09634 A21 2.08776 -0.00000 0.00000 0.00007 0.00007 2.08783 A22 2.12539 0.00000 -0.00000 0.00004 0.00004 2.12543 A23 2.07389 -0.00001 0.00000 -0.00008 -0.00008 2.07381 A24 2.08386 0.00001 0.00000 0.00004 0.00004 2.08390 A25 2.19814 -0.00002 -0.00002 -0.00058 -0.00060 2.19754 A26 1.98632 0.00024 0.00003 0.00051 0.00055 1.98687 A27 2.09565 0.00017 0.00001 0.00007 0.00008 2.09573 D1 -0.83997 -0.00003 0.00007 -0.00419 -0.00412 -0.84409 D2 2.30009 0.00003 0.00008 -0.00413 -0.00405 2.29605 D3 1.22551 -0.00004 0.00008 -0.00426 -0.00417 1.22134 D4 -1.91762 0.00002 0.00009 -0.00419 -0.00410 -1.92172 D5 -2.95371 -0.00003 0.00008 -0.00400 -0.00391 -2.95763 D6 0.18635 0.00002 0.00009 -0.00393 -0.00384 0.18251 D7 -3.11127 -0.00068 -0.00003 0.00004 0.00001 -3.11126 D8 -0.07215 0.00101 0.00003 0.00045 0.00048 -0.07167 D9 0.03182 -0.00074 -0.00004 -0.00002 -0.00006 0.03176 D10 3.07094 0.00095 0.00002 0.00039 0.00041 3.07135 D11 3.10942 0.00025 -0.00000 0.00030 0.00030 3.10972 D12 -0.02223 0.00014 -0.00001 0.00033 0.00033 -0.02191 D13 -0.03363 0.00031 0.00000 0.00037 0.00037 -0.03326 D14 3.11790 0.00019 0.00000 0.00040 0.00040 3.11830 D15 -0.00804 0.00075 0.00005 -0.00040 -0.00035 -0.00839 D16 3.13408 0.00064 0.00005 -0.00033 -0.00028 3.13380 D17 -3.05378 -0.00081 -0.00000 -0.00071 -0.00071 -3.05449 D18 0.08833 -0.00092 -0.00001 -0.00063 -0.00063 0.08770 D19 -0.42487 0.00452 -0.00005 -0.00035 -0.00041 -0.42527 D20 2.80151 -0.00082 -0.00049 -0.00026 -0.00075 2.80077 D21 2.61800 0.00615 -0.00000 0.00000 -0.00000 2.61800 D22 -0.43881 0.00081 -0.00043 0.00009 -0.00034 -0.43915 D23 -0.01512 -0.00028 -0.00003 0.00049 0.00046 -0.01466 D24 3.13310 -0.00020 -0.00002 0.00030 0.00028 3.13338 D25 3.12595 -0.00017 -0.00002 0.00041 0.00038 3.12633 D26 -0.00902 -0.00009 -0.00001 0.00022 0.00021 -0.00881 D27 0.01368 -0.00016 -0.00000 -0.00014 -0.00015 0.01354 D28 -3.12763 0.00004 0.00001 -0.00028 -0.00027 -3.12790 D29 -3.13455 -0.00025 -0.00001 0.00004 0.00003 -3.13452 D30 0.00732 -0.00004 0.00000 -0.00009 -0.00009 0.00723 D31 0.01124 0.00015 0.00002 -0.00029 -0.00027 0.01097 D32 -3.14035 0.00026 0.00002 -0.00032 -0.00030 -3.14065 D33 -3.13063 -0.00006 0.00000 -0.00016 -0.00015 -3.13078 D34 0.00097 0.00006 0.00000 -0.00018 -0.00018 0.00079 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007480 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-2.900824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000329 -0.207368 -0.000718 2 6 0 -0.009186 -0.056730 1.501439 3 6 0 1.174929 0.135859 2.253641 4 6 0 1.117437 0.234192 3.651857 5 6 0 -0.096297 0.155552 4.328698 6 6 0 -1.270072 -0.006336 3.592652 7 6 0 -1.220022 -0.103767 2.200111 8 1 0 -2.143747 -0.228846 1.640240 9 1 0 -2.229601 -0.057216 4.100640 10 1 0 -0.127738 0.225392 5.412126 11 1 0 2.042653 0.374755 4.207360 12 6 0 2.528131 0.118240 1.648434 13 8 0 2.840565 -0.443430 0.615281 14 1 0 3.307304 0.611719 2.273309 15 1 0 0.600154 0.569003 -0.486072 16 1 0 0.444551 -1.162818 -0.297399 17 1 0 -1.019259 -0.158201 -0.395816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509722 0.000000 3 C 2.565079 1.415990 0.000000 4 C 3.845024 2.445038 1.402848 0.000000 5 C 4.345675 2.836554 2.433570 1.391923 0.000000 6 C 3.816627 2.442447 2.791272 2.400325 1.394890 7 C 2.518658 1.398742 2.407505 2.772273 2.420926 8 H 2.700050 2.145983 3.394538 3.859576 3.401120 9 H 4.670790 3.418492 3.878081 3.389541 2.155983 10 H 5.431626 3.922642 3.417745 2.156174 1.086132 11 H 4.713584 3.423190 2.151054 1.088286 2.153574 12 C 3.035705 2.547586 1.482478 2.452999 3.751377 13 O 2.915839 3.009300 2.407102 3.556561 4.772148 14 H 4.096119 3.470117 2.184915 2.615041 4.002151 15 H 1.094583 2.170953 2.832668 4.183555 4.882417 16 H 1.094640 2.159890 2.954289 4.242763 4.840598 17 H 1.094569 2.151772 3.452617 4.593811 4.824037 6 7 8 9 10 6 C 0.000000 7 C 1.396842 0.000000 8 H 2.150519 1.087368 0.000000 9 H 1.086893 2.152540 2.467873 0.000000 10 H 2.160812 3.408588 4.300900 2.493529 0.000000 11 H 3.390759 3.860451 4.947766 4.295363 2.486839 12 C 4.268706 3.795034 4.684760 5.355381 4.607656 13 O 5.094420 4.372118 5.093128 6.164695 5.680480 14 H 4.803648 4.584099 5.551692 5.868895 4.669147 15 H 4.523798 3.313795 3.561848 5.425642 5.952868 16 H 4.405665 3.182758 3.365418 5.264617 5.903670 17 H 3.999231 2.604248 2.327013 4.657601 5.888476 11 12 13 14 15 11 H 0.000000 12 C 2.617172 0.000000 13 O 3.769498 1.216755 0.000000 14 H 2.322939 1.114048 2.019960 0.000000 15 H 4.913943 2.911426 2.693964 3.865834 0.000000 16 H 5.021047 3.125489 2.662966 4.237084 1.749004 17 H 5.554150 4.103578 4.000239 5.141611 1.777490 16 17 16 H 0.000000 17 H 1.778112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9378524 1.4635030 0.9928545 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3106390123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000555 0.000102 0.000080 Rot= 1.000000 -0.000007 -0.000034 0.000100 Ang= -0.01 deg. 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) = -384.887408505 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006667 -0.000017541 0.000016812 2 6 0.000005226 0.000001474 -0.000016066 3 6 -0.000507521 -0.004068985 -0.000970109 4 6 -0.000077417 0.004468157 -0.000324797 5 6 0.000000980 -0.000002553 0.000000268 6 6 0.000001446 -0.000003994 -0.000003199 7 6 0.000000433 0.000005857 0.000004398 8 1 0.000001297 -0.000001621 0.000002219 9 1 -0.000000722 0.000000830 0.000002074 10 1 -0.000004626 0.000000204 -0.000000285 11 1 0.000002985 -0.000000409 -0.000001693 12 6 0.001828516 -0.005129162 0.004258032 13 8 -0.001254265 0.004735877 -0.002952427 14 1 0.000008163 0.000001725 -0.000003864 15 1 0.000001755 -0.000000165 -0.000005369 16 1 -0.000000449 0.000003964 -0.000003755 17 1 0.000000866 0.000006340 -0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129162 RMS 0.001523242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006134993 RMS 0.000915281 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 26 out of 61 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 DE= -2.53D-07 DEPred=-2.90D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.02D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00121 0.01185 0.01868 0.01999 0.02046 Eigenvalues --- 0.02158 0.02271 0.02406 0.02577 0.02781 Eigenvalues --- 0.04790 0.06189 0.06813 0.11835 0.13739 Eigenvalues --- 0.14501 0.15155 0.15577 0.15745 0.15993 Eigenvalues --- 0.16270 0.18644 0.20795 0.22082 0.22173 Eigenvalues --- 0.24295 0.26793 0.31107 0.32352 0.32780 Eigenvalues --- 0.33706 0.34158 0.34252 0.35186 0.35217 Eigenvalues --- 0.35268 0.35493 0.36276 0.42112 0.43843 Eigenvalues --- 0.47471 0.47920 0.49822 0.891551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.72048848D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61598 0.38402 Iteration 1 RMS(Cart)= 0.00061260 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85296 -0.00000 -0.00000 -0.00003 -0.00003 2.85294 R2 2.06846 0.00000 -0.00003 0.00001 -0.00002 2.06844 R3 2.06857 -0.00000 0.00002 0.00000 0.00002 2.06859 R4 2.06843 0.00000 0.00001 -0.00000 0.00001 2.06844 R5 2.67583 -0.00003 -0.00002 0.00001 -0.00001 2.67582 R6 2.64324 0.00000 0.00002 0.00000 0.00002 2.64326 R7 2.65100 -0.00004 0.00002 -0.00003 -0.00001 2.65099 R8 2.80148 0.00000 -0.00004 0.00004 0.00000 2.80148 R9 2.63035 0.00000 -0.00002 0.00002 -0.00000 2.63035 R10 2.05656 0.00000 0.00000 0.00000 0.00000 2.05657 R11 2.63596 0.00003 0.00002 -0.00002 -0.00000 2.63596 R12 2.05249 -0.00000 -0.00000 0.00000 -0.00000 2.05249 R13 2.63965 0.00003 -0.00000 -0.00002 -0.00002 2.63963 R14 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R15 2.05483 -0.00000 -0.00000 -0.00001 -0.00001 2.05482 R16 2.29933 -0.00000 0.00001 -0.00001 0.00001 2.29934 R17 2.10524 0.00000 0.00004 -0.00003 0.00000 2.10525 A1 1.95398 0.00000 0.00003 0.00005 0.00009 1.95406 A2 1.93834 0.00001 -0.00006 0.00008 0.00001 1.93835 A3 1.92709 0.00000 -0.00000 0.00000 -0.00000 1.92709 A4 1.85098 -0.00001 0.00003 -0.00009 -0.00005 1.85093 A5 1.89498 -0.00001 0.00005 -0.00005 0.00000 1.89499 A6 1.89588 -0.00000 -0.00004 -0.00001 -0.00005 1.89583 A7 2.13751 0.00005 0.00002 0.00005 0.00007 2.13758 A8 2.09335 0.00003 -0.00000 -0.00004 -0.00004 2.09332 A9 2.05232 -0.00008 -0.00002 -0.00001 -0.00003 2.05229 A10 2.09986 0.00015 0.00003 -0.00001 0.00002 2.09989 A11 2.14700 0.00001 0.00027 -0.00025 0.00002 2.14702 A12 2.03212 -0.00002 -0.00032 0.00026 -0.00006 2.03206 A13 2.11348 -0.00007 -0.00002 0.00001 -0.00000 2.11347 A14 2.07483 0.00003 -0.00006 0.00004 -0.00002 2.07482 A15 2.09487 0.00004 0.00008 -0.00006 0.00002 2.09489 A16 2.07571 -0.00001 -0.00001 0.00001 -0.00001 2.07570 A17 2.10210 0.00001 0.00000 0.00004 0.00004 2.10215 A18 2.10536 -0.00000 0.00001 -0.00004 -0.00003 2.10533 A19 2.09901 0.00003 0.00003 -0.00002 0.00000 2.09901 A20 2.09634 -0.00002 0.00000 -0.00002 -0.00002 2.09632 A21 2.08783 -0.00001 -0.00003 0.00005 0.00002 2.08785 A22 2.12543 0.00000 -0.00001 0.00003 0.00002 2.12545 A23 2.07381 -0.00000 0.00003 -0.00003 -0.00000 2.07380 A24 2.08390 0.00000 -0.00002 0.00000 -0.00001 2.08389 A25 2.19754 0.00013 0.00023 -0.00027 -0.00004 2.19750 A26 1.98687 0.00014 -0.00021 0.00029 0.00008 1.98695 A27 2.09573 0.00012 -0.00003 -0.00000 -0.00004 2.09569 D1 -0.84409 -0.00003 0.00158 -0.00002 0.00157 -0.84252 D2 2.29605 0.00003 0.00155 0.00018 0.00173 2.29778 D3 1.22134 -0.00003 0.00160 -0.00004 0.00156 1.22290 D4 -1.92172 0.00003 0.00157 0.00015 0.00173 -1.91999 D5 -2.95763 -0.00002 0.00150 0.00000 0.00151 -2.95612 D6 0.18251 0.00003 0.00147 0.00020 0.00167 0.18418 D7 -3.11126 -0.00069 -0.00000 0.00029 0.00029 -3.11098 D8 -0.07167 0.00099 -0.00018 0.00031 0.00013 -0.07154 D9 0.03176 -0.00074 0.00002 0.00010 0.00013 0.03188 D10 3.07135 0.00094 -0.00016 0.00012 -0.00003 3.07131 D11 3.10972 0.00024 -0.00011 -0.00015 -0.00026 3.10945 D12 -0.02191 0.00014 -0.00013 -0.00004 -0.00017 -0.02208 D13 -0.03326 0.00030 -0.00014 0.00003 -0.00011 -0.03337 D14 3.11830 0.00019 -0.00015 0.00014 -0.00001 3.11828 D15 -0.00839 0.00076 0.00014 -0.00021 -0.00007 -0.00846 D16 3.13380 0.00065 0.00011 -0.00017 -0.00007 3.13373 D17 -3.05449 -0.00081 0.00027 -0.00020 0.00008 -3.05441 D18 0.08770 -0.00093 0.00024 -0.00017 0.00008 0.08778 D19 -0.42527 0.00451 0.00016 -0.00000 0.00015 -0.42512 D20 2.80077 -0.00081 0.00029 -0.00021 0.00007 2.80084 D21 2.61800 0.00613 0.00000 0.00000 0.00000 2.61800 D22 -0.43915 0.00082 0.00013 -0.00021 -0.00008 -0.43923 D23 -0.01466 -0.00030 -0.00018 0.00016 -0.00001 -0.01467 D24 3.13338 -0.00020 -0.00011 0.00014 0.00003 3.13341 D25 3.12633 -0.00019 -0.00015 0.00013 -0.00001 3.12631 D26 -0.00881 -0.00009 -0.00008 0.00011 0.00003 -0.00879 D27 0.01354 -0.00016 0.00006 -0.00002 0.00003 0.01357 D28 -3.12790 0.00005 0.00010 -0.00005 0.00005 -3.12785 D29 -3.13452 -0.00025 -0.00001 0.00000 -0.00001 -3.13453 D30 0.00723 -0.00004 0.00003 -0.00003 0.00001 0.00724 D31 0.01097 0.00015 0.00010 -0.00007 0.00003 0.01100 D32 -3.14065 0.00026 0.00012 -0.00018 -0.00006 -3.14071 D33 -3.13078 -0.00005 0.00006 -0.00004 0.00001 -3.13076 D34 0.00079 0.00006 0.00007 -0.00015 -0.00008 0.00071 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-2.224422D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000303 -0.207481 -0.000712 2 6 0 -0.009167 -0.056630 1.501411 3 6 0 1.174910 0.136085 2.253628 4 6 0 1.117435 0.234265 3.651852 5 6 0 -0.096278 0.155432 4.328704 6 6 0 -1.270043 -0.006484 3.592649 7 6 0 -1.219995 -0.103788 2.200107 8 1 0 -2.143713 -0.228950 1.640250 9 1 0 -2.229559 -0.057468 4.100656 10 1 0 -0.127756 0.225177 5.412137 11 1 0 2.042658 0.374866 4.207337 12 6 0 2.528141 0.118572 1.648481 13 8 0 2.840592 -0.442993 0.615274 14 1 0 3.307320 0.612054 2.273348 15 1 0 0.601363 0.567854 -0.486173 16 1 0 0.443089 -1.163661 -0.297227 17 1 0 -1.019167 -0.156851 -0.395939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509708 0.000000 3 C 2.565110 1.415983 0.000000 4 C 3.845042 2.445046 1.402844 0.000000 5 C 4.345673 2.836573 2.433564 1.391920 0.000000 6 C 3.816598 2.442457 2.791253 2.400316 1.394890 7 C 2.518628 1.398751 2.407482 2.772259 2.420921 8 H 2.700004 2.145986 3.394516 3.859559 3.401106 9 H 4.670761 3.418511 3.878064 3.389528 2.155973 10 H 5.431623 3.922660 3.417755 2.156197 1.086132 11 H 4.713600 3.423188 2.151042 1.088288 2.153586 12 C 3.035805 2.547598 1.482479 2.452952 3.751337 13 O 2.915844 3.009260 2.407080 3.556510 4.772094 14 H 4.096261 3.470175 2.184974 2.615071 4.002184 15 H 1.094574 2.170995 2.832295 4.183404 4.882606 16 H 1.094650 2.159896 2.954956 4.243132 4.840471 17 H 1.094572 2.151762 3.452534 4.593762 4.824054 6 7 8 9 10 6 C 0.000000 7 C 1.396834 0.000000 8 H 2.150500 1.087364 0.000000 9 H 1.086895 2.152545 2.467868 0.000000 10 H 2.160793 3.408568 4.300866 2.493482 0.000000 11 H 3.390761 3.860439 4.947751 4.295362 2.486895 12 C 4.268680 3.795030 4.684769 5.355358 4.607630 13 O 5.094372 4.372085 5.093102 6.164654 5.680444 14 H 4.803686 4.584144 5.551744 5.868931 4.669199 15 H 4.524247 3.314295 3.562586 5.426246 5.953075 16 H 4.405112 3.182115 3.364379 5.263846 5.903522 17 H 3.999298 2.604343 2.327202 4.657713 5.888489 11 12 13 14 15 11 H 0.000000 12 C 2.617083 0.000000 13 O 3.769418 1.216757 0.000000 14 H 2.322917 1.114048 2.019943 0.000000 15 H 4.913615 2.910511 2.692423 3.865115 0.000000 16 H 5.021632 3.126874 2.664590 4.238495 1.748969 17 H 5.554066 4.103524 4.000271 5.141478 1.777487 16 17 16 H 0.000000 17 H 1.778090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9377917 1.4635351 0.9928588 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3111091036 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000007 0.000121 0.000005 Rot= 1.000000 -0.000009 -0.000002 -0.000042 Ang= -0.00 deg. 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) = -384.887408524 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001157 0.000003120 0.000002245 2 6 0.000001372 -0.000001682 -0.000005621 3 6 -0.000489135 -0.004081069 -0.000967342 4 6 -0.000082364 0.004473282 -0.000315798 5 6 0.000000972 0.000000630 0.000001029 6 6 -0.000000269 -0.000000414 -0.000000247 7 6 0.000000053 0.000001319 -0.000000016 8 1 -0.000000815 -0.000000101 -0.000000281 9 1 -0.000000225 -0.000000298 -0.000000683 10 1 -0.000000363 -0.000000779 0.000000014 11 1 0.000000409 0.000000218 -0.000001122 12 6 0.001826410 -0.005125668 0.004236713 13 8 -0.001255701 0.004731517 -0.002950445 14 1 0.000000574 0.000001301 0.000001856 15 1 -0.000000785 -0.000000049 -0.000000171 16 1 0.000001329 -0.000000642 0.000000137 17 1 -0.000000303 -0.000000685 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125668 RMS 0.001522215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006132066 RMS 0.000914832 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 26 out of 61 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= -1.91D-08 DEPred=-2.22D-08 R= 8.61D-01 Trust test= 8.61D-01 RLast= 4.04D-03 DXMaxT set to 7.08D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00158 0.01186 0.01865 0.02014 0.02035 Eigenvalues --- 0.02158 0.02271 0.02390 0.02568 0.02780 Eigenvalues --- 0.04784 0.06193 0.06813 0.11787 0.13959 Eigenvalues --- 0.14585 0.15085 0.15611 0.15631 0.15989 Eigenvalues --- 0.16265 0.18460 0.20849 0.22064 0.22151 Eigenvalues --- 0.23980 0.26698 0.30923 0.32277 0.32774 Eigenvalues --- 0.33679 0.34157 0.34247 0.35190 0.35213 Eigenvalues --- 0.35270 0.35494 0.36121 0.42062 0.43743 Eigenvalues --- 0.47507 0.47900 0.49728 0.891321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.58930541D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77017 0.23682 -0.00700 Iteration 1 RMS(Cart)= 0.00014764 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85294 -0.00000 0.00001 -0.00001 -0.00001 2.85293 R2 2.06844 -0.00000 0.00000 0.00000 0.00001 2.06845 R3 2.06859 0.00000 -0.00000 0.00000 -0.00000 2.06858 R4 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R5 2.67582 -0.00003 0.00000 -0.00000 0.00000 2.67582 R6 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R7 2.65099 -0.00003 0.00000 -0.00000 -0.00000 2.65099 R8 2.80148 0.00000 0.00000 0.00000 0.00000 2.80148 R9 2.63035 0.00000 0.00000 -0.00000 0.00000 2.63035 R10 2.05657 -0.00000 -0.00000 0.00000 -0.00000 2.05657 R11 2.63596 0.00003 -0.00000 0.00000 0.00000 2.63596 R12 2.05249 0.00000 0.00000 -0.00000 -0.00000 2.05249 R13 2.63963 0.00003 0.00000 -0.00000 0.00000 2.63964 R14 2.05393 -0.00000 -0.00000 0.00000 -0.00000 2.05393 R15 2.05482 0.00000 0.00000 -0.00000 0.00000 2.05482 R16 2.29934 -0.00000 -0.00000 0.00000 -0.00000 2.29934 R17 2.10525 0.00000 -0.00000 0.00001 0.00001 2.10525 A1 1.95406 0.00000 -0.00002 0.00001 -0.00001 1.95405 A2 1.93835 -0.00000 -0.00000 0.00000 0.00000 1.93835 A3 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A4 1.85093 0.00000 0.00001 -0.00001 0.00000 1.85093 A5 1.89499 -0.00000 -0.00000 -0.00001 -0.00001 1.89497 A6 1.89583 0.00000 0.00001 0.00000 0.00002 1.89585 A7 2.13758 0.00004 -0.00002 0.00002 0.00000 2.13758 A8 2.09332 0.00003 0.00001 0.00000 0.00001 2.09333 A9 2.05229 -0.00007 0.00001 -0.00002 -0.00001 2.05228 A10 2.09989 0.00014 -0.00001 0.00002 0.00001 2.09990 A11 2.14702 -0.00000 -0.00001 0.00003 0.00002 2.14704 A12 2.03206 -0.00000 0.00002 -0.00005 -0.00003 2.03203 A13 2.11347 -0.00007 0.00000 -0.00000 -0.00000 2.11347 A14 2.07482 0.00004 0.00001 -0.00001 -0.00001 2.07481 A15 2.09489 0.00004 -0.00001 0.00002 0.00001 2.09491 A16 2.07570 -0.00001 0.00000 -0.00001 -0.00000 2.07569 A17 2.10215 0.00001 -0.00001 0.00001 0.00000 2.10215 A18 2.10533 0.00000 0.00001 -0.00001 0.00000 2.10533 A19 2.09901 0.00003 -0.00000 0.00001 0.00000 2.09902 A20 2.09632 -0.00001 0.00000 -0.00000 0.00000 2.09632 A21 2.08785 -0.00001 -0.00000 -0.00000 -0.00001 2.08784 A22 2.12545 -0.00000 -0.00000 0.00001 0.00000 2.12545 A23 2.07380 0.00000 0.00000 0.00000 0.00000 2.07381 A24 2.08389 0.00000 0.00000 -0.00001 -0.00000 2.08389 A25 2.19750 0.00013 0.00001 0.00003 0.00003 2.19753 A26 1.98695 0.00012 -0.00002 -0.00001 -0.00003 1.98692 A27 2.09569 0.00013 0.00001 -0.00001 -0.00001 2.09568 D1 -0.84252 -0.00003 -0.00039 -0.00001 -0.00040 -0.84292 D2 2.29778 0.00003 -0.00043 -0.00000 -0.00043 2.29735 D3 1.22290 -0.00003 -0.00039 -0.00001 -0.00040 1.22250 D4 -1.91999 0.00003 -0.00043 -0.00000 -0.00043 -1.92042 D5 -2.95612 -0.00003 -0.00037 -0.00001 -0.00038 -2.95650 D6 0.18418 0.00003 -0.00041 0.00001 -0.00041 0.18377 D7 -3.11098 -0.00069 -0.00007 0.00004 -0.00002 -3.11100 D8 -0.07154 0.00099 -0.00003 0.00004 0.00001 -0.07154 D9 0.03188 -0.00074 -0.00003 0.00003 0.00000 0.03189 D10 3.07131 0.00094 0.00001 0.00003 0.00004 3.07135 D11 3.10945 0.00025 0.00006 -0.00005 0.00002 3.10947 D12 -0.02208 0.00014 0.00004 -0.00002 0.00002 -0.02205 D13 -0.03337 0.00030 0.00003 -0.00004 -0.00001 -0.03338 D14 3.11828 0.00019 0.00001 -0.00001 -0.00000 3.11828 D15 -0.00846 0.00076 0.00001 -0.00001 0.00001 -0.00846 D16 3.13373 0.00065 0.00001 -0.00001 0.00001 3.13374 D17 -3.05441 -0.00081 -0.00002 -0.00000 -0.00003 -3.05444 D18 0.08778 -0.00093 -0.00002 -0.00000 -0.00003 0.08775 D19 -0.42512 0.00450 -0.00004 0.00001 -0.00003 -0.42516 D20 2.80084 -0.00081 -0.00002 -0.00001 -0.00003 2.80081 D21 2.61800 0.00613 -0.00000 0.00000 -0.00000 2.61800 D22 -0.43923 0.00082 0.00001 -0.00001 -0.00000 -0.43923 D23 -0.01467 -0.00030 0.00001 -0.00002 -0.00001 -0.01468 D24 3.13341 -0.00020 -0.00000 -0.00001 -0.00001 3.13340 D25 3.12631 -0.00018 0.00001 -0.00002 -0.00001 3.12630 D26 -0.00879 -0.00009 -0.00000 -0.00001 -0.00001 -0.00880 D27 0.01357 -0.00016 -0.00001 0.00001 0.00000 0.01357 D28 -3.12785 0.00005 -0.00001 0.00002 0.00000 -3.12785 D29 -3.13453 -0.00025 0.00000 0.00000 0.00001 -3.13452 D30 0.00724 -0.00004 -0.00000 0.00001 0.00001 0.00724 D31 0.01100 0.00015 -0.00001 0.00002 0.00001 0.01101 D32 -3.14071 0.00026 0.00001 -0.00001 -0.00000 -3.14071 D33 -3.13076 -0.00005 -0.00000 0.00001 0.00001 -3.13076 D34 0.00071 0.00006 0.00002 -0.00002 -0.00000 0.00071 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.411185D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5097 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.416 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2168 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9597 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.0593 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.414 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.0503 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.5747 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.6232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.4741 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9382 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5876 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3147 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 123.0151 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4285 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0932 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.8782 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0286 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9286 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4441 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6262 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2646 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1105 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6249 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.7792 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8203 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3981 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.9074 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 113.8438 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.0742 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -48.2729 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 131.653 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 70.067 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -110.0071 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -169.3733 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 10.5526 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.2457 -DE/DX = -0.0007 ! ! D8 D(1,2,3,12) -4.0992 -DE/DX = 0.001 ! ! D9 D(7,2,3,4) 1.8267 -DE/DX = -0.0007 ! ! D10 D(7,2,3,12) 175.9733 -DE/DX = 0.0009 ! ! D11 D(1,2,7,6) 178.1586 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -1.2649 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.912 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.6645 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.485 -DE/DX = 0.0008 ! ! D16 D(2,3,4,11) 179.5494 -DE/DX = 0.0006 ! ! D17 D(12,3,4,5) -175.005 -DE/DX = -0.0008 ! ! D18 D(12,3,4,11) 5.0294 -DE/DX = -0.0009 ! ! D19 D(2,3,12,13) -24.3577 -DE/DX = 0.0045 ! ! D20 D(2,3,12,14) 160.4764 -DE/DX = -0.0008 ! ! D21 D(4,3,12,13) 150.0001 -DE/DX = 0.0061 ! ! D22 D(4,3,12,14) -25.1657 -DE/DX = 0.0008 ! ! D23 D(3,4,5,6) -0.8406 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) 179.5314 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.1246 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.5034 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.7774 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.2127 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.5954 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.4146 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.6303 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9495 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.3796 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.0406 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01122512 RMS(Int)= 0.00772329 Iteration 2 RMS(Cart)= 0.00024292 RMS(Int)= 0.00771891 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00771891 Iteration 1 RMS(Cart)= 0.00475859 RMS(Int)= 0.00327070 Iteration 2 RMS(Cart)= 0.00201733 RMS(Int)= 0.00364811 Iteration 3 RMS(Cart)= 0.00085486 RMS(Int)= 0.00399887 Iteration 4 RMS(Cart)= 0.00036222 RMS(Int)= 0.00417257 Iteration 5 RMS(Cart)= 0.00015348 RMS(Int)= 0.00425001 Iteration 6 RMS(Cart)= 0.00006503 RMS(Int)= 0.00428346 Iteration 7 RMS(Cart)= 0.00002756 RMS(Int)= 0.00429775 Iteration 8 RMS(Cart)= 0.00001168 RMS(Int)= 0.00430382 Iteration 9 RMS(Cart)= 0.00000495 RMS(Int)= 0.00430640 Iteration 10 RMS(Cart)= 0.00000210 RMS(Int)= 0.00430749 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00430795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004004 -0.216045 0.001448 2 6 0 -0.007256 -0.066398 1.503676 3 6 0 1.176366 0.114535 2.259049 4 6 0 1.117510 0.226490 3.655946 5 6 0 -0.097966 0.157546 4.330751 6 6 0 -1.271212 -0.002059 3.592881 7 6 0 -1.219516 -0.103723 2.200472 8 1 0 -2.143237 -0.222743 1.639277 9 1 0 -2.232037 -0.044558 4.099199 10 1 0 -0.131477 0.234560 5.413633 11 1 0 2.042359 0.368052 4.211811 12 6 0 2.529817 0.105640 1.654198 13 8 0 2.828038 -0.375327 0.576765 14 1 0 3.307039 0.601545 2.279591 15 1 0 0.612671 0.554546 -0.482101 16 1 0 0.439209 -1.175722 -0.294993 17 1 0 -1.014183 -0.156340 -0.395823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509705 0.000000 3 C 2.565244 1.415728 0.000000 4 C 3.845919 2.446048 1.402612 0.000000 5 C 4.346589 2.837381 2.432637 1.391940 0.000000 6 C 3.817114 2.442643 2.789864 2.400460 1.395146 7 C 2.518993 1.398746 2.406515 2.772929 2.421616 8 H 2.700587 2.145983 3.393764 3.860212 3.401732 9 H 4.671279 3.418606 3.876683 3.389603 2.156089 10 H 5.432600 3.923489 3.417054 2.156269 1.086134 11 H 4.714151 3.423983 2.151161 1.088288 2.153939 12 C 3.035588 2.547351 1.482483 2.452797 3.751250 13 O 2.886439 2.998915 2.407917 3.573436 4.789349 14 H 4.094927 3.468825 2.185720 2.613246 3.999807 15 H 1.094580 2.170989 2.832889 4.181617 4.881204 16 H 1.094651 2.159893 2.954876 4.246906 4.843931 17 H 1.094575 2.151764 3.452567 4.594291 4.824778 6 7 8 9 10 6 C 0.000000 7 C 1.397072 0.000000 8 H 2.150743 1.087366 0.000000 9 H 1.086898 2.152641 2.467965 0.000000 10 H 2.161046 3.409203 4.301402 2.493590 0.000000 11 H 3.391138 3.861073 4.948351 4.295741 2.487521 12 C 4.268245 3.794700 4.684602 5.354983 4.607869 13 O 5.102954 4.369540 5.085842 6.174245 5.703155 14 H 4.800985 4.581851 5.549321 5.865985 4.666936 15 H 4.523749 3.314578 3.563629 5.425827 5.951119 16 H 4.406653 3.182435 3.364312 5.265359 5.907874 17 H 3.999954 2.604934 2.328263 4.658421 5.889121 11 12 13 14 15 11 H 0.000000 12 C 2.616841 0.000000 13 O 3.792553 1.217015 0.000000 14 H 2.321079 1.114052 2.020727 0.000000 15 H 4.910356 2.905295 2.625588 3.858597 0.000000 16 H 5.026391 3.132391 2.665914 4.244009 1.748979 17 H 5.554073 4.102579 3.969451 5.138598 1.777486 16 17 16 H 0.000000 17 H 1.778104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9584967 1.4609349 0.9909436 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3964816557 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.011562 0.013977 -0.001857 Rot= 0.999995 -0.001661 -0.001197 -0.002472 Ang= -0.37 deg. 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) = -384.888171032 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247181 0.000129752 0.000049895 2 6 -0.000087507 -0.000540761 -0.000314112 3 6 0.001804398 -0.004520617 0.000032115 4 6 -0.000903022 0.003290269 0.000186643 5 6 0.000179679 0.000310014 0.000033598 6 6 0.000069429 0.000061982 -0.000226256 7 6 -0.000118581 0.000171888 0.000258498 8 1 0.000005491 0.000008974 0.000009478 9 1 0.000005696 -0.000074629 0.000004917 10 1 -0.000060233 0.000039918 0.000007841 11 1 0.000011159 -0.000206002 -0.000048533 12 6 -0.000967347 0.002823983 -0.000911837 13 8 -0.000102457 0.001657983 -0.000673351 14 1 0.000498928 -0.002826048 0.001492597 15 1 0.000006377 -0.000217296 0.000149117 16 1 0.000060347 0.000040449 -0.000181967 17 1 -0.000155176 -0.000149860 0.000131357 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520617 RMS 0.001082788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716646 RMS 0.000656011 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.01184 0.01865 0.02014 0.02034 Eigenvalues --- 0.02157 0.02271 0.02390 0.02568 0.02780 Eigenvalues --- 0.04782 0.06193 0.06813 0.11787 0.13960 Eigenvalues --- 0.14583 0.15086 0.15611 0.15631 0.15989 Eigenvalues --- 0.16265 0.18453 0.20855 0.22064 0.22151 Eigenvalues --- 0.23983 0.26698 0.30925 0.32276 0.32776 Eigenvalues --- 0.33679 0.34157 0.34247 0.35190 0.35213 Eigenvalues --- 0.35270 0.35494 0.36118 0.42066 0.43749 Eigenvalues --- 0.47507 0.47901 0.49727 0.891321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.04468218D-04 EMin= 1.57921065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01883764 RMS(Int)= 0.00065799 Iteration 2 RMS(Cart)= 0.00061552 RMS(Int)= 0.00016127 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016127 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85293 -0.00013 0.00000 -0.00052 -0.00052 2.85241 R2 2.06846 -0.00022 0.00000 -0.00025 -0.00025 2.06821 R3 2.06859 0.00004 0.00000 0.00004 0.00004 2.06863 R4 2.06845 0.00009 0.00000 0.00006 0.00006 2.06851 R5 2.67534 0.00068 0.00000 0.00191 0.00191 2.67725 R6 2.64325 0.00017 0.00000 0.00011 0.00011 2.64336 R7 2.65055 0.00052 0.00000 0.00129 0.00129 2.65185 R8 2.80149 -0.00049 0.00000 -0.00296 -0.00296 2.79853 R9 2.63039 -0.00022 0.00000 -0.00079 -0.00080 2.62959 R10 2.05657 -0.00004 0.00000 -0.00003 -0.00003 2.05654 R11 2.63644 -0.00015 0.00000 -0.00021 -0.00021 2.63623 R12 2.05250 0.00001 0.00000 -0.00003 -0.00003 2.05246 R13 2.64008 -0.00026 0.00000 -0.00059 -0.00059 2.63950 R14 2.05394 0.00000 0.00000 0.00002 0.00002 2.05396 R15 2.05482 -0.00001 0.00000 -0.00006 -0.00006 2.05476 R16 2.29983 -0.00008 0.00000 0.00035 0.00035 2.30017 R17 2.10525 -0.00007 0.00000 -0.00010 -0.00010 2.10516 A1 1.95405 -0.00006 0.00000 -0.00095 -0.00095 1.95310 A2 1.93835 0.00027 0.00000 0.00111 0.00111 1.93946 A3 1.92709 -0.00023 0.00000 -0.00080 -0.00080 1.92629 A4 1.85093 -0.00014 0.00000 -0.00170 -0.00170 1.84923 A5 1.89497 0.00021 0.00000 0.00194 0.00194 1.89691 A6 1.89585 -0.00004 0.00000 0.00046 0.00046 1.89631 A7 2.13809 0.00068 0.00000 0.00074 0.00074 2.13882 A8 2.09383 -0.00059 0.00000 -0.00166 -0.00165 2.09217 A9 2.05127 -0.00008 0.00000 0.00092 0.00092 2.05219 A10 2.10192 -0.00052 0.00000 -0.00308 -0.00310 2.09883 A11 2.14698 0.00053 0.00000 0.00223 0.00223 2.14920 A12 2.03211 0.00007 0.00000 0.00032 0.00031 2.03242 A13 2.11240 0.00037 0.00000 0.00227 0.00227 2.11466 A14 2.07534 -0.00024 0.00000 -0.00147 -0.00147 2.07388 A15 2.09544 -0.00013 0.00000 -0.00080 -0.00080 2.09465 A16 2.07556 -0.00006 0.00000 -0.00031 -0.00032 2.07525 A17 2.10223 0.00009 0.00000 0.00014 0.00014 2.10237 A18 2.10536 -0.00003 0.00000 0.00019 0.00019 2.10555 A19 2.09940 0.00007 0.00000 -0.00027 -0.00028 2.09912 A20 2.09613 -0.00003 0.00000 0.00023 0.00023 2.09637 A21 2.08765 -0.00003 0.00000 0.00005 0.00005 2.08770 A22 2.12542 0.00023 0.00000 0.00054 0.00054 2.12596 A23 2.07380 -0.00011 0.00000 -0.00040 -0.00040 2.07340 A24 2.08393 -0.00012 0.00000 -0.00014 -0.00014 2.08380 A25 2.19850 0.00050 0.00000 0.00423 0.00341 2.20191 A26 1.98802 -0.00037 0.00000 -0.00306 -0.00388 1.98414 A27 2.09664 -0.00012 0.00000 -0.00076 -0.00158 2.09507 D1 -0.84337 -0.00000 0.00000 -0.01931 -0.01931 -0.86267 D2 2.29779 -0.00000 0.00000 -0.02029 -0.02029 2.27751 D3 1.22205 -0.00004 0.00000 -0.02134 -0.02134 1.20071 D4 -1.91997 -0.00004 0.00000 -0.02232 -0.02232 -1.94229 D5 -2.95695 -0.00007 0.00000 -0.02056 -0.02056 -2.97751 D6 0.18422 -0.00007 0.00000 -0.02154 -0.02154 0.16267 D7 -3.12283 -0.00041 0.00000 0.00458 0.00457 -3.11826 D8 -0.05465 0.00088 0.00000 -0.00428 -0.00429 -0.05894 D9 0.01919 -0.00041 0.00000 0.00553 0.00553 0.02472 D10 3.08736 0.00087 0.00000 -0.00332 -0.00333 3.08403 D11 3.11372 0.00019 0.00000 0.00197 0.00196 3.11568 D12 -0.01971 0.00011 0.00000 0.00149 0.00149 -0.01822 D13 -0.02828 0.00020 0.00000 0.00104 0.00103 -0.02725 D14 3.12148 0.00011 0.00000 0.00056 0.00056 3.12203 D15 0.00453 0.00036 0.00000 -0.00941 -0.00940 -0.00488 D16 -3.13838 0.00036 0.00000 -0.00840 -0.00839 3.13641 D17 -3.06832 -0.00086 0.00000 -0.00120 -0.00121 -3.06953 D18 0.07195 -0.00087 0.00000 -0.00019 -0.00020 0.07176 D19 -0.34819 0.00104 0.00000 0.00867 0.00869 -0.33950 D20 2.78695 0.00250 0.00000 0.08467 0.08465 2.87160 D21 2.72271 0.00225 0.00000 0.00000 0.00001 2.72272 D22 -0.42534 0.00372 0.00000 0.07600 0.07597 -0.34937 D23 -0.01977 -0.00009 0.00000 0.00640 0.00641 -0.01336 D24 3.12992 -0.00007 0.00000 0.00415 0.00416 3.13407 D25 3.12316 -0.00008 0.00000 0.00538 0.00538 3.12854 D26 -0.01034 -0.00006 0.00000 0.00313 0.00313 -0.00721 D27 0.01091 -0.00012 0.00000 0.00022 0.00023 0.01114 D28 -3.12700 -0.00003 0.00000 -0.00301 -0.00301 -3.13001 D29 -3.13879 -0.00015 0.00000 0.00248 0.00248 -3.13630 D30 0.00649 -0.00006 0.00000 -0.00076 -0.00076 0.00573 D31 0.01360 0.00007 0.00000 -0.00399 -0.00399 0.00961 D32 -3.13621 0.00016 0.00000 -0.00350 -0.00351 -3.13972 D33 -3.13166 -0.00002 0.00000 -0.00076 -0.00076 -3.13243 D34 0.00171 0.00007 0.00000 -0.00028 -0.00028 0.00143 Item Value Threshold Converged? Maximum Force 0.003418 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.109687 0.001800 NO RMS Displacement 0.018805 0.001200 NO Predicted change in Energy=-2.564084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000716 -0.215561 -0.000187 2 6 0 -0.008084 -0.063639 1.501563 3 6 0 1.177192 0.124954 2.254360 4 6 0 1.117310 0.232795 3.652226 5 6 0 -0.096933 0.163757 4.328372 6 6 0 -1.270405 0.000177 3.591947 7 6 0 -1.219250 -0.105455 2.200125 8 1 0 -2.142827 -0.230858 1.640148 9 1 0 -2.230628 -0.045367 4.099159 10 1 0 -0.129308 0.241628 5.411209 11 1 0 2.042603 0.372415 4.207815 12 6 0 2.529461 0.117738 1.650676 13 8 0 2.832063 -0.358955 0.572359 14 1 0 3.317475 0.543501 2.313064 15 1 0 0.586567 0.569202 -0.487075 16 1 0 0.458089 -1.163613 -0.298529 17 1 0 -1.022479 -0.182720 -0.391449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509433 0.000000 3 C 2.566398 1.416739 0.000000 4 C 3.845923 2.445350 1.403297 0.000000 5 C 4.346212 2.837332 2.434425 1.391519 0.000000 6 C 3.816030 2.442792 2.792031 2.399777 1.395033 7 C 2.517602 1.398806 2.408103 2.771736 2.421054 8 H 2.698068 2.145761 3.395052 3.859005 3.401169 9 H 4.669702 3.418705 3.878857 3.389073 2.156137 10 H 5.432197 3.923419 3.418516 2.155959 1.086117 11 H 4.714674 3.423341 2.150851 1.088274 2.153064 12 C 3.039446 2.548386 1.480919 2.452267 3.751016 13 O 2.893615 3.002844 2.408712 3.574371 4.791647 14 H 4.115543 3.476564 2.181615 2.594344 3.982946 15 H 1.094447 2.169972 2.839307 4.186725 4.880583 16 H 1.094674 2.160461 2.948687 4.241815 4.845428 17 H 1.094608 2.150970 3.454493 4.593763 4.822177 6 7 8 9 10 6 C 0.000000 7 C 1.396762 0.000000 8 H 2.150353 1.087334 0.000000 9 H 1.086907 2.152401 2.467560 0.000000 10 H 2.161045 3.408739 4.300977 2.493870 0.000000 11 H 3.390262 3.859904 4.947188 4.294980 2.486456 12 C 4.268646 3.795332 4.685286 5.355383 4.607170 13 O 5.106578 4.373445 5.089804 6.177985 5.704813 14 H 4.793682 4.584296 5.555839 5.858187 4.644346 15 H 4.517805 3.307141 3.551727 5.417364 5.950592 16 H 4.413378 3.190053 3.375391 5.274404 5.909387 17 H 3.995293 2.600182 2.320535 4.652317 5.886312 11 12 13 14 15 11 H 0.000000 12 C 2.615503 0.000000 13 O 3.791397 1.217198 0.000000 14 H 2.290120 1.114001 2.019927 0.000000 15 H 4.919427 2.923805 2.650684 3.911432 0.000000 16 H 5.017689 3.119590 2.653615 4.232109 1.747771 17 H 5.554830 4.108142 3.977120 5.164978 1.778640 16 17 16 H 0.000000 17 H 1.778445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9555216 1.4607725 0.9900907 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3416803156 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.002089 0.004937 -0.003147 Rot= 0.999999 0.000135 -0.000289 -0.001413 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888423020 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014353 -0.000007027 0.000088200 2 6 0.000074809 0.000011933 -0.000138204 3 6 -0.000420402 -0.003231169 -0.000541692 4 6 -0.000070268 0.003620669 -0.000297974 5 6 0.000002836 0.000020392 0.000014346 6 6 0.000000882 -0.000015767 -0.000009535 7 6 0.000011075 0.000051460 0.000027717 8 1 -0.000004059 -0.000011653 0.000003463 9 1 0.000002539 0.000002069 0.000005104 10 1 -0.000023934 -0.000000695 0.000003361 11 1 0.000011599 -0.000009650 -0.000014097 12 6 0.001347751 -0.004567816 0.002927400 13 8 -0.000944130 0.004129981 -0.002010983 14 1 0.000027004 0.000019685 -0.000007079 15 1 -0.000023585 -0.000006075 -0.000018940 16 1 0.000024673 -0.000002851 -0.000021806 17 1 -0.000002437 -0.000003486 -0.000009284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567816 RMS 0.001231918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005018797 RMS 0.000748931 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-04 DEPred=-2.56D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.1905D+00 3.8077D-01 Trust test= 9.83D-01 RLast= 1.27D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.01195 0.01865 0.02013 0.02033 Eigenvalues --- 0.02158 0.02271 0.02389 0.02569 0.02780 Eigenvalues --- 0.04835 0.06193 0.06818 0.11785 0.13957 Eigenvalues --- 0.14583 0.15080 0.15616 0.15637 0.15989 Eigenvalues --- 0.16266 0.18457 0.20857 0.22073 0.22166 Eigenvalues --- 0.23977 0.26693 0.30926 0.32275 0.32775 Eigenvalues --- 0.33679 0.34157 0.34247 0.35190 0.35213 Eigenvalues --- 0.35270 0.35494 0.36118 0.42063 0.43748 Eigenvalues --- 0.47508 0.47899 0.49728 0.891291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.82143504D-07 EMin= 1.57756381D-03 Quartic linear search produced a step of -0.00205. Iteration 1 RMS(Cart)= 0.00292600 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85241 -0.00004 0.00000 -0.00012 -0.00012 2.85229 R2 2.06821 -0.00001 0.00000 0.00015 0.00015 2.06836 R3 2.06863 0.00002 -0.00000 -0.00011 -0.00011 2.06853 R4 2.06851 0.00001 -0.00000 -0.00001 -0.00001 2.06850 R5 2.67725 -0.00004 -0.00000 -0.00003 -0.00003 2.67722 R6 2.64336 0.00002 -0.00000 0.00004 0.00004 2.64340 R7 2.65185 -0.00004 -0.00000 -0.00008 -0.00008 2.65176 R8 2.79853 0.00002 0.00001 0.00015 0.00015 2.79869 R9 2.62959 0.00001 0.00000 0.00006 0.00006 2.62965 R10 2.05654 0.00000 0.00000 0.00001 0.00001 2.05655 R11 2.63623 0.00002 0.00000 -0.00005 -0.00005 2.63618 R12 2.05246 0.00000 0.00000 0.00001 0.00001 2.05247 R13 2.63950 0.00002 0.00000 0.00000 0.00000 2.63950 R14 2.05396 -0.00000 -0.00000 0.00001 0.00001 2.05396 R15 2.05476 0.00000 0.00000 -0.00001 -0.00001 2.05475 R16 2.30017 -0.00007 -0.00000 -0.00006 -0.00006 2.30011 R17 2.10516 0.00002 0.00000 0.00002 0.00002 2.10518 A1 1.95310 0.00003 0.00000 -0.00010 -0.00009 1.95300 A2 1.93946 0.00002 -0.00000 0.00030 0.00030 1.93975 A3 1.92629 0.00000 0.00000 0.00001 0.00001 1.92630 A4 1.84923 -0.00002 0.00000 -0.00010 -0.00010 1.84913 A5 1.89691 -0.00002 -0.00000 -0.00047 -0.00047 1.89644 A6 1.89631 -0.00001 -0.00000 0.00035 0.00035 1.89666 A7 2.13882 0.00009 -0.00000 0.00024 0.00024 2.13906 A8 2.09217 0.00002 0.00000 0.00003 0.00004 2.09221 A9 2.05219 -0.00011 -0.00000 -0.00027 -0.00027 2.05192 A10 2.09883 0.00016 0.00001 0.00022 0.00022 2.09905 A11 2.14920 -0.00003 -0.00000 0.00004 0.00004 2.14924 A12 2.03242 -0.00004 -0.00000 -0.00025 -0.00025 2.03217 A13 2.11466 -0.00006 -0.00000 -0.00003 -0.00003 2.11463 A14 2.07388 0.00001 0.00000 -0.00009 -0.00009 2.07379 A15 2.09465 0.00005 0.00000 0.00012 0.00012 2.09477 A16 2.07525 -0.00003 0.00000 -0.00009 -0.00009 2.07516 A17 2.10237 0.00004 -0.00000 0.00023 0.00023 2.10260 A18 2.10555 -0.00001 -0.00000 -0.00014 -0.00014 2.10542 A19 2.09912 0.00003 0.00000 0.00003 0.00003 2.09915 A20 2.09637 -0.00002 -0.00000 -0.00009 -0.00009 2.09628 A21 2.08770 -0.00001 -0.00000 0.00005 0.00005 2.08776 A22 2.12596 0.00002 -0.00000 0.00014 0.00013 2.12610 A23 2.07340 -0.00001 0.00000 -0.00005 -0.00005 2.07335 A24 2.08380 -0.00001 0.00000 -0.00009 -0.00009 2.08371 A25 2.20191 0.00003 -0.00001 -0.00012 -0.00013 2.20178 A26 1.98414 0.00014 0.00001 0.00020 0.00021 1.98436 A27 2.09507 0.00009 0.00000 -0.00007 -0.00006 2.09501 D1 -0.86267 -0.00004 0.00004 -0.00845 -0.00841 -0.87109 D2 2.27751 0.00001 0.00004 -0.00836 -0.00832 2.26919 D3 1.20071 -0.00004 0.00004 -0.00844 -0.00840 1.19231 D4 -1.94229 0.00001 0.00005 -0.00835 -0.00831 -1.95060 D5 -2.97751 -0.00003 0.00004 -0.00780 -0.00775 -2.98526 D6 0.16267 0.00002 0.00004 -0.00771 -0.00767 0.15501 D7 -3.11826 -0.00055 -0.00001 0.00062 0.00061 -3.11764 D8 -0.05894 0.00082 0.00001 0.00084 0.00085 -0.05809 D9 0.02472 -0.00060 -0.00001 0.00054 0.00053 0.02524 D10 3.08403 0.00078 0.00001 0.00075 0.00076 3.08479 D11 3.11568 0.00019 -0.00000 -0.00027 -0.00028 3.11541 D12 -0.01822 0.00011 -0.00000 0.00027 0.00026 -0.01795 D13 -0.02725 0.00024 -0.00000 -0.00019 -0.00019 -0.02744 D14 3.12203 0.00016 -0.00000 0.00035 0.00035 3.12238 D15 -0.00488 0.00061 0.00002 -0.00061 -0.00059 -0.00546 D16 3.13641 0.00052 0.00002 -0.00046 -0.00044 3.13597 D17 -3.06953 -0.00068 0.00000 -0.00082 -0.00082 -3.07035 D18 0.07176 -0.00076 0.00000 -0.00067 -0.00067 0.07109 D19 -0.33950 0.00368 -0.00002 -0.00023 -0.00025 -0.33975 D20 2.87160 -0.00068 -0.00017 -0.00046 -0.00063 2.87097 D21 2.72272 0.00502 -0.00000 0.00000 -0.00000 2.72271 D22 -0.34937 0.00066 -0.00016 -0.00023 -0.00039 -0.34976 D23 -0.01336 -0.00024 -0.00001 0.00030 0.00029 -0.01307 D24 3.13407 -0.00016 -0.00001 0.00024 0.00023 3.13431 D25 3.12854 -0.00015 -0.00001 0.00015 0.00014 3.12868 D26 -0.00721 -0.00007 -0.00001 0.00009 0.00009 -0.00712 D27 0.01114 -0.00013 -0.00000 0.00006 0.00006 0.01119 D28 -3.13001 0.00004 0.00001 -0.00007 -0.00006 -3.13007 D29 -3.13630 -0.00020 -0.00001 0.00011 0.00011 -3.13620 D30 0.00573 -0.00004 0.00000 -0.00001 -0.00001 0.00573 D31 0.00961 0.00013 0.00001 -0.00010 -0.00010 0.00952 D32 -3.13972 0.00021 0.00001 -0.00065 -0.00064 -3.14036 D33 -3.13243 -0.00004 0.00000 0.00002 0.00002 -3.13241 D34 0.00143 0.00004 0.00000 -0.00053 -0.00053 0.00090 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.013949 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-4.156249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000804 -0.215772 -0.000239 2 6 0 -0.008069 -0.063507 1.501411 3 6 0 1.177155 0.124317 2.254453 4 6 0 1.117405 0.231787 3.652307 5 6 0 -0.096949 0.163816 4.328423 6 6 0 -1.270454 0.001358 3.591854 7 6 0 -1.219259 -0.104291 2.200032 8 1 0 -2.142890 -0.229412 1.640090 9 1 0 -2.230736 -0.043393 4.099031 10 1 0 -0.129533 0.241577 5.411268 11 1 0 2.042893 0.370395 4.207838 12 6 0 2.529601 0.116969 1.650964 13 8 0 2.832124 -0.359523 0.572570 14 1 0 3.317701 0.542692 2.313292 15 1 0 0.580184 0.573379 -0.487772 16 1 0 0.464823 -1.160291 -0.299009 17 1 0 -1.023063 -0.190101 -0.390732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509367 0.000000 3 C 2.566492 1.416724 0.000000 4 C 3.846011 2.445454 1.403253 0.000000 5 C 4.346338 2.837530 2.434391 1.391550 0.000000 6 C 3.816057 2.442903 2.791872 2.399713 1.395005 7 C 2.517590 1.398827 2.407909 2.771651 2.421055 8 H 2.698036 2.145744 3.394888 3.858917 3.401123 9 H 4.669725 3.418814 3.878701 3.389002 2.156062 10 H 5.432324 3.923622 3.418577 2.156129 1.086122 11 H 4.714679 3.423370 2.150760 1.088280 2.153170 12 C 3.039760 2.548472 1.481001 2.452112 3.750967 13 O 2.893831 3.002843 2.408683 3.574170 4.791638 14 H 4.115844 3.476690 2.181843 2.594403 3.982982 15 H 1.094529 2.169910 2.842151 4.188740 4.880777 16 H 1.094618 2.160572 2.945810 4.239887 4.845820 17 H 1.094604 2.150917 3.454970 4.594101 4.822175 6 7 8 9 10 6 C 0.000000 7 C 1.396764 0.000000 8 H 2.150298 1.087329 0.000000 9 H 1.086910 2.152438 2.467531 0.000000 10 H 2.160943 3.408689 4.300839 2.493638 0.000000 11 H 3.390264 3.859824 4.947107 4.294993 2.486819 12 C 4.268587 3.795311 4.685325 5.355330 4.607212 13 O 5.106609 4.373498 5.089921 6.178060 5.704887 14 H 4.793634 4.584259 5.555844 5.858116 4.644518 15 H 4.516128 3.304773 3.547872 5.414835 5.950837 16 H 4.415816 3.193192 3.380356 5.277902 5.909801 17 H 3.994853 2.599599 2.319439 4.651663 5.886250 11 12 13 14 15 11 H 0.000000 12 C 2.615093 0.000000 13 O 3.790889 1.217168 0.000000 14 H 2.290006 1.114011 2.019874 0.000000 15 H 4.922344 2.929630 2.658170 3.916747 0.000000 16 H 5.014476 3.114016 2.646695 4.226485 1.747727 17 H 5.555275 4.109044 3.977326 5.166330 1.778403 16 17 16 H 0.000000 17 H 1.778619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9553633 1.4608128 0.9900652 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3405239058 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000216 0.000233 0.000012 Rot= 1.000000 -0.000005 0.000023 0.000149 Ang= -0.02 deg. 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) = -384.888423411 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006355 0.000001001 0.000036432 2 6 0.000024135 -0.000008624 -0.000047459 3 6 -0.000307787 -0.003206964 -0.000564077 4 6 -0.000104949 0.003649592 -0.000268191 5 6 0.000010738 0.000009289 0.000009684 6 6 -0.000002817 -0.000001191 -0.000002441 7 6 0.000001222 0.000001736 -0.000001486 8 1 -0.000008529 -0.000000151 -0.000000365 9 1 -0.000000544 0.000000730 -0.000005817 10 1 -0.000001678 -0.000004133 0.000000270 11 1 0.000000016 0.000000488 -0.000008191 12 6 0.001293224 -0.004563113 0.002903410 13 8 -0.000912046 0.004118553 -0.002047749 14 1 0.000009058 0.000003409 0.000009904 15 1 0.000003940 -0.000001897 -0.000005209 16 1 0.000003247 -0.000002197 -0.000003497 17 1 -0.000000874 0.000003473 -0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563113 RMS 0.001228876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005019666 RMS 0.000748779 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 27 out of 61 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 DE= -3.91D-07 DEPred=-4.16D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 2.01D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00184 0.01162 0.01862 0.01999 0.02028 Eigenvalues --- 0.02158 0.02271 0.02369 0.02569 0.02777 Eigenvalues --- 0.04864 0.06191 0.06820 0.11751 0.13920 Eigenvalues --- 0.14491 0.14856 0.15551 0.15638 0.15987 Eigenvalues --- 0.16264 0.18524 0.20741 0.21633 0.22153 Eigenvalues --- 0.23824 0.26754 0.30962 0.32142 0.32786 Eigenvalues --- 0.33691 0.34163 0.34245 0.35188 0.35215 Eigenvalues --- 0.35273 0.35495 0.36207 0.42070 0.43826 Eigenvalues --- 0.47511 0.47901 0.49727 0.887711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.76962858D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88196 0.11804 Iteration 1 RMS(Cart)= 0.00045522 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85229 -0.00002 0.00001 -0.00010 -0.00009 2.85220 R2 2.06836 0.00000 -0.00002 0.00000 -0.00002 2.06834 R3 2.06853 0.00000 0.00001 0.00002 0.00004 2.06856 R4 2.06850 0.00000 0.00000 0.00002 0.00002 2.06852 R5 2.67722 -0.00003 0.00000 -0.00002 -0.00001 2.67721 R6 2.64340 0.00000 -0.00000 0.00003 0.00002 2.64342 R7 2.65176 -0.00002 0.00001 -0.00001 0.00000 2.65177 R8 2.79869 0.00001 -0.00002 0.00004 0.00002 2.79871 R9 2.62965 -0.00000 -0.00001 0.00000 -0.00001 2.62964 R10 2.05655 -0.00000 -0.00000 -0.00001 -0.00002 2.05654 R11 2.63618 0.00004 0.00001 0.00003 0.00004 2.63621 R12 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R13 2.63950 0.00003 -0.00000 0.00001 0.00000 2.63951 R14 2.05396 -0.00000 -0.00000 -0.00000 -0.00000 2.05396 R15 2.05475 0.00001 0.00000 0.00002 0.00002 2.05477 R16 2.30011 -0.00002 0.00001 -0.00003 -0.00003 2.30009 R17 2.10518 0.00001 -0.00000 0.00004 0.00004 2.10522 A1 1.95300 0.00000 0.00001 0.00008 0.00009 1.95310 A2 1.93975 0.00000 -0.00004 0.00004 0.00000 1.93976 A3 1.92630 0.00000 -0.00000 0.00003 0.00002 1.92632 A4 1.84913 -0.00001 0.00001 -0.00008 -0.00007 1.84906 A5 1.89644 -0.00000 0.00006 -0.00005 0.00001 1.89645 A6 1.89666 -0.00000 -0.00004 -0.00003 -0.00007 1.89660 A7 2.13906 0.00003 -0.00003 0.00011 0.00008 2.13914 A8 2.09221 0.00003 -0.00000 -0.00001 -0.00001 2.09220 A9 2.05192 -0.00006 0.00003 -0.00010 -0.00007 2.05185 A10 2.09905 0.00011 -0.00003 0.00013 0.00011 2.09916 A11 2.14924 -0.00004 -0.00000 -0.00019 -0.00020 2.14905 A12 2.03217 0.00002 0.00003 0.00008 0.00011 2.03228 A13 2.11463 -0.00006 0.00000 -0.00005 -0.00005 2.11458 A14 2.07379 0.00002 0.00001 -0.00004 -0.00003 2.07375 A15 2.09477 0.00004 -0.00001 0.00009 0.00008 2.09485 A16 2.07516 -0.00001 0.00001 -0.00004 -0.00003 2.07512 A17 2.10260 0.00001 -0.00003 0.00007 0.00004 2.10264 A18 2.10542 0.00000 0.00002 -0.00002 -0.00001 2.10541 A19 2.09915 0.00003 -0.00000 0.00006 0.00005 2.09920 A20 2.09628 -0.00001 0.00001 -0.00001 -0.00000 2.09628 A21 2.08776 -0.00002 -0.00001 -0.00005 -0.00005 2.08770 A22 2.12610 -0.00000 -0.00002 0.00000 -0.00001 2.12608 A23 2.07335 0.00001 0.00001 0.00004 0.00005 2.07340 A24 2.08371 -0.00000 0.00001 -0.00005 -0.00004 2.08367 A25 2.20178 0.00008 0.00002 -0.00004 -0.00003 2.20176 A26 1.98436 0.00009 -0.00003 0.00002 -0.00000 1.98435 A27 2.09501 0.00009 0.00001 0.00002 0.00003 2.09504 D1 -0.87109 -0.00002 0.00099 0.00005 0.00104 -0.87005 D2 2.26919 0.00002 0.00098 0.00008 0.00106 2.27024 D3 1.19231 -0.00002 0.00099 0.00002 0.00101 1.19333 D4 -1.95060 0.00002 0.00098 0.00005 0.00103 -1.94957 D5 -2.98526 -0.00002 0.00092 0.00003 0.00095 -2.98432 D6 0.15501 0.00002 0.00090 0.00006 0.00097 0.15597 D7 -3.11764 -0.00056 -0.00007 0.00024 0.00017 -3.11747 D8 -0.05809 0.00082 -0.00010 0.00051 0.00041 -0.05768 D9 0.02524 -0.00060 -0.00006 0.00021 0.00015 0.02540 D10 3.08479 0.00078 -0.00009 0.00049 0.00039 3.08519 D11 3.11541 0.00020 0.00003 -0.00013 -0.00010 3.11531 D12 -0.01795 0.00011 -0.00003 -0.00007 -0.00010 -0.01805 D13 -0.02744 0.00024 0.00002 -0.00010 -0.00008 -0.02752 D14 3.12238 0.00015 -0.00004 -0.00004 -0.00008 3.12230 D15 -0.00546 0.00062 0.00007 -0.00019 -0.00012 -0.00559 D16 3.13597 0.00053 0.00005 -0.00008 -0.00003 3.13594 D17 -3.07035 -0.00067 0.00010 -0.00043 -0.00034 -3.07069 D18 0.07109 -0.00076 0.00008 -0.00032 -0.00024 0.07084 D19 -0.33975 0.00368 0.00003 -0.00026 -0.00024 -0.33998 D20 2.87097 -0.00066 0.00007 -0.00030 -0.00023 2.87074 D21 2.72271 0.00502 0.00000 0.00000 0.00000 2.72272 D22 -0.34976 0.00067 0.00005 -0.00004 0.00001 -0.34975 D23 -0.01307 -0.00024 -0.00003 0.00005 0.00002 -0.01306 D24 3.13431 -0.00017 -0.00003 -0.00002 -0.00005 3.13426 D25 3.12868 -0.00015 -0.00002 -0.00006 -0.00008 3.12860 D26 -0.00712 -0.00008 -0.00001 -0.00013 -0.00014 -0.00727 D27 0.01119 -0.00013 -0.00001 0.00006 0.00006 0.01125 D28 -3.13007 0.00004 0.00001 0.00005 0.00006 -3.13001 D29 -3.13620 -0.00020 -0.00001 0.00013 0.00012 -3.13608 D30 0.00573 -0.00003 0.00000 0.00012 0.00012 0.00585 D31 0.00952 0.00012 0.00001 -0.00003 -0.00002 0.00949 D32 -3.14036 0.00022 0.00008 -0.00010 -0.00002 -3.14038 D33 -3.13241 -0.00004 -0.00000 -0.00002 -0.00002 -3.13243 D34 0.00090 0.00005 0.00006 -0.00008 -0.00002 0.00088 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001791 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.500674D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4167 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4033 -DE/DX = 0.0 ! ! R8 R(3,12) 1.481 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.395 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2172 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8989 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1397 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3686 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.9476 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.6579 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.6708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.559 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8748 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5662 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.2666 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 123.1426 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.435 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.1594 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.8192 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0214 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8976 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4701 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6314 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2725 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1079 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6196 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8163 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7943 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3878 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.1529 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 113.6952 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.035 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -49.9095 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 130.0148 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 68.3145 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -111.7612 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -171.0431 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 8.8812 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.6277 -DE/DX = -0.0006 ! ! D8 D(1,2,3,12) -3.3285 -DE/DX = 0.0008 ! ! D9 D(7,2,3,4) 1.4464 -DE/DX = -0.0006 ! ! D10 D(7,2,3,12) 176.7456 -DE/DX = 0.0008 ! ! D11 D(1,2,7,6) 178.4996 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -1.0286 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.5724 -DE/DX = 0.0002 ! ! D14 D(3,2,7,8) 178.8994 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.3131 -DE/DX = 0.0006 ! ! D16 D(2,3,4,11) 179.6778 -DE/DX = 0.0005 ! ! D17 D(12,3,4,5) -175.9181 -DE/DX = -0.0007 ! ! D18 D(12,3,4,11) 4.0729 -DE/DX = -0.0008 ! ! D19 D(2,3,12,13) -19.4662 -DE/DX = 0.0037 ! ! D20 D(2,3,12,14) 164.4942 -DE/DX = -0.0007 ! ! D21 D(4,3,12,13) 156.0001 -DE/DX = 0.005 ! ! D22 D(4,3,12,14) -20.0396 -DE/DX = 0.0007 ! ! D23 D(3,4,5,6) -0.749 -DE/DX = -0.0002 ! ! D24 D(3,4,5,10) 179.5826 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.2601 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.4082 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.6413 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.3397 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.6909 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.3281 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.5452 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.9293 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.4737 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01120453 RMS(Int)= 0.00772184 Iteration 2 RMS(Cart)= 0.00024327 RMS(Int)= 0.00771747 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00771747 Iteration 1 RMS(Cart)= 0.00474781 RMS(Int)= 0.00326912 Iteration 2 RMS(Cart)= 0.00201214 RMS(Int)= 0.00364636 Iteration 3 RMS(Cart)= 0.00085245 RMS(Int)= 0.00399684 Iteration 4 RMS(Cart)= 0.00036114 RMS(Int)= 0.00417036 Iteration 5 RMS(Cart)= 0.00015299 RMS(Int)= 0.00424770 Iteration 6 RMS(Cart)= 0.00006481 RMS(Int)= 0.00428111 Iteration 7 RMS(Cart)= 0.00002746 RMS(Int)= 0.00429537 Iteration 8 RMS(Cart)= 0.00001163 RMS(Int)= 0.00430143 Iteration 9 RMS(Cart)= 0.00000493 RMS(Int)= 0.00430400 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00430509 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00430556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002357 -0.224670 0.001750 2 6 0 -0.006312 -0.073474 1.503452 3 6 0 1.178691 0.102388 2.259344 4 6 0 1.117637 0.223552 3.655848 5 6 0 -0.098312 0.165726 4.330069 6 6 0 -1.271432 0.005865 3.591913 7 6 0 -1.218831 -0.104163 2.200299 8 1 0 -2.142583 -0.222933 1.639152 9 1 0 -2.232928 -0.030159 4.097484 10 1 0 -0.132684 0.250675 5.412321 11 1 0 2.042843 0.362953 4.211633 12 6 0 2.531097 0.103770 1.655691 13 8 0 2.820649 -0.288337 0.540117 14 1 0 3.317519 0.532019 2.318421 15 1 0 0.592299 0.558835 -0.484121 16 1 0 0.458945 -1.173672 -0.296843 17 1 0 -1.018825 -0.188374 -0.390747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509320 0.000000 3 C 2.566605 1.416522 0.000000 4 C 3.846711 2.446281 1.403079 0.000000 5 C 4.347056 2.838211 2.433650 1.391564 0.000000 6 C 3.816407 2.443050 2.790728 2.399818 1.395221 7 C 2.517825 1.398835 2.407127 2.772201 2.421636 8 H 2.698492 2.145788 3.394309 3.859462 3.401637 9 H 4.670051 3.418873 3.877560 3.389056 2.156166 10 H 5.433090 3.924321 3.418034 2.156209 1.086124 11 H 4.715082 3.423996 2.150833 1.088272 2.153479 12 C 3.039395 2.548144 1.481013 2.452110 3.750990 13 O 2.869959 2.994310 2.409239 3.587486 4.805231 14 H 4.114589 3.475436 2.182352 2.592941 3.981056 15 H 1.094523 2.169930 2.842323 4.186614 4.879334 16 H 1.094639 2.160547 2.946262 4.243805 4.849004 17 H 1.094616 2.150901 3.454939 4.594462 4.822742 6 7 8 9 10 6 C 0.000000 7 C 1.396947 0.000000 8 H 2.150472 1.087341 0.000000 9 H 1.086910 2.152482 2.467533 0.000000 10 H 2.161148 3.409209 4.301256 2.493730 0.000000 11 H 3.390573 3.860334 4.947597 4.295322 2.487403 12 C 4.268228 3.794969 4.685114 5.355019 4.607556 13 O 5.113232 4.371215 5.083879 6.185480 5.722856 14 H 4.791357 4.582265 5.553744 5.855645 4.642766 15 H 4.515897 3.305430 3.549511 5.414788 5.948831 16 H 4.416779 3.192883 3.379339 5.278628 5.913826 17 H 3.995388 2.600119 2.320457 4.652236 5.886731 11 12 13 14 15 11 H 0.000000 12 C 2.615035 0.000000 13 O 3.809093 1.217413 0.000000 14 H 2.288588 1.114032 2.020452 0.000000 15 H 4.918593 2.923152 2.594670 3.909193 0.000000 16 H 5.019592 3.120587 2.657436 4.233254 1.747695 17 H 5.555148 4.107944 3.951969 5.163568 1.778414 16 17 16 H 0.000000 17 H 1.778604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9722639 1.4588342 0.9885602 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4154929201 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.010155 0.014159 -0.001430 Rot= 0.999995 -0.001675 -0.001057 -0.002648 Ang= -0.38 deg. 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) = -384.888980035 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223580 0.000195323 0.000046059 2 6 -0.000052065 -0.000512915 -0.000265241 3 6 0.001539094 -0.003797145 0.000222532 4 6 -0.000751310 0.002413851 0.000164131 5 6 0.000166825 0.000329861 0.000015801 6 6 0.000043020 0.000051131 -0.000197408 7 6 -0.000111620 0.000172036 0.000219368 8 1 0.000005384 0.000008684 0.000006789 9 1 0.000005176 -0.000074514 0.000003923 10 1 -0.000047635 0.000047556 0.000003678 11 1 0.000014858 -0.000213933 -0.000034189 12 6 -0.001119865 0.003942746 -0.001408672 13 8 0.000132741 0.000746623 -0.000107935 14 1 0.000469028 -0.002914817 0.001240074 15 1 -0.000011927 -0.000201184 0.000168284 16 1 0.000073710 -0.000004786 -0.000194038 17 1 -0.000131835 -0.000188519 0.000116845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942746 RMS 0.001027199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003537669 RMS 0.000573490 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00184 0.01162 0.01863 0.01998 0.02028 Eigenvalues --- 0.02158 0.02271 0.02368 0.02569 0.02777 Eigenvalues --- 0.04866 0.06191 0.06820 0.11751 0.13920 Eigenvalues --- 0.14490 0.14857 0.15551 0.15637 0.15987 Eigenvalues --- 0.16265 0.18514 0.20747 0.21628 0.22153 Eigenvalues --- 0.23826 0.26751 0.30963 0.32141 0.32787 Eigenvalues --- 0.33691 0.34163 0.34245 0.35188 0.35215 Eigenvalues --- 0.35273 0.35494 0.36203 0.42073 0.43831 Eigenvalues --- 0.47511 0.47902 0.49725 0.887711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.91354346D-04 EMin= 1.84148426D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02030161 RMS(Int)= 0.00065367 Iteration 2 RMS(Cart)= 0.00061738 RMS(Int)= 0.00015307 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015307 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85220 -0.00012 0.00000 -0.00069 -0.00069 2.85151 R2 2.06835 -0.00023 0.00000 -0.00010 -0.00010 2.06825 R3 2.06857 0.00009 0.00000 0.00007 0.00007 2.06864 R4 2.06852 0.00008 0.00000 0.00004 0.00004 2.06857 R5 2.67684 0.00058 0.00000 0.00157 0.00157 2.67841 R6 2.64341 0.00015 0.00000 0.00015 0.00015 2.64356 R7 2.65143 0.00043 0.00000 0.00098 0.00098 2.65242 R8 2.79871 -0.00036 0.00000 -0.00213 -0.00213 2.79658 R9 2.62968 -0.00020 0.00000 -0.00064 -0.00064 2.62904 R10 2.05654 -0.00003 0.00000 -0.00003 -0.00003 2.05651 R11 2.63659 -0.00012 0.00000 -0.00016 -0.00016 2.63642 R12 2.05248 0.00001 0.00000 -0.00003 -0.00003 2.05245 R13 2.63985 -0.00023 0.00000 -0.00046 -0.00045 2.63939 R14 2.05396 -0.00000 0.00000 0.00003 0.00003 2.05399 R15 2.05478 -0.00001 0.00000 -0.00005 -0.00005 2.05473 R16 2.30058 -0.00011 0.00000 0.00019 0.00019 2.30076 R17 2.10522 -0.00005 0.00000 0.00004 0.00004 2.10525 A1 1.95310 -0.00009 0.00000 -0.00115 -0.00115 1.95195 A2 1.93975 0.00026 0.00000 0.00136 0.00136 1.94112 A3 1.92632 -0.00020 0.00000 -0.00048 -0.00048 1.92584 A4 1.84907 -0.00012 0.00000 -0.00162 -0.00162 1.84744 A5 1.89645 0.00021 0.00000 0.00133 0.00133 1.89778 A6 1.89660 -0.00007 0.00000 0.00058 0.00058 1.89717 A7 2.13953 0.00059 0.00000 0.00072 0.00072 2.14025 A8 2.09258 -0.00052 0.00000 -0.00119 -0.00119 2.09140 A9 2.05107 -0.00006 0.00000 0.00047 0.00046 2.05154 A10 2.10069 -0.00045 0.00000 -0.00221 -0.00223 2.09846 A11 2.14901 0.00051 0.00000 0.00220 0.00219 2.15120 A12 2.03235 -0.00002 0.00000 -0.00032 -0.00033 2.03202 A13 2.11375 0.00032 0.00000 0.00179 0.00178 2.11554 A14 2.07416 -0.00020 0.00000 -0.00133 -0.00132 2.07284 A15 2.09527 -0.00012 0.00000 -0.00046 -0.00046 2.09481 A16 2.07502 -0.00004 0.00000 -0.00034 -0.00035 2.07467 A17 2.10271 0.00007 0.00000 0.00030 0.00030 2.10301 A18 2.10543 -0.00002 0.00000 0.00006 0.00007 2.10550 A19 2.09949 0.00005 0.00000 -0.00014 -0.00014 2.09935 A20 2.09613 -0.00002 0.00000 0.00015 0.00015 2.09628 A21 2.08756 -0.00003 0.00000 0.00000 0.00000 2.08756 A22 2.12607 0.00019 0.00000 0.00053 0.00052 2.12659 A23 2.07339 -0.00009 0.00000 -0.00030 -0.00030 2.07309 A24 2.08371 -0.00010 0.00000 -0.00022 -0.00022 2.08348 A25 2.20233 0.00050 0.00000 0.00424 0.00346 2.20580 A26 1.98505 -0.00029 0.00000 -0.00215 -0.00293 1.98212 A27 2.09560 -0.00016 0.00000 -0.00072 -0.00150 2.09410 D1 -0.87049 -0.00002 0.00000 -0.02889 -0.02889 -0.89938 D2 2.27068 -0.00002 0.00000 -0.02958 -0.02958 2.24110 D3 1.19289 -0.00005 0.00000 -0.03079 -0.03079 1.16210 D4 -1.94913 -0.00005 0.00000 -0.03148 -0.03148 -1.98060 D5 -2.98476 -0.00009 0.00000 -0.02948 -0.02948 -3.01424 D6 0.15641 -0.00009 0.00000 -0.03017 -0.03017 0.12624 D7 -3.12931 -0.00027 0.00000 0.00525 0.00524 -3.12407 D8 -0.04077 0.00068 0.00000 -0.00274 -0.00275 -0.04351 D9 0.01269 -0.00027 0.00000 0.00592 0.00591 0.01860 D10 3.10124 0.00068 0.00000 -0.00207 -0.00207 3.09916 D11 3.11957 0.00015 0.00000 0.00179 0.00179 3.12136 D12 -0.01570 0.00008 0.00000 0.00167 0.00166 -0.01403 D13 -0.02242 0.00015 0.00000 0.00114 0.00114 -0.02129 D14 3.12550 0.00007 0.00000 0.00101 0.00101 3.12651 D15 0.00741 0.00020 0.00000 -0.01016 -0.01015 -0.00274 D16 -3.13617 0.00022 0.00000 -0.00883 -0.00882 3.13819 D17 -3.08457 -0.00070 0.00000 -0.00277 -0.00278 -3.08734 D18 0.05504 -0.00068 0.00000 -0.00144 -0.00145 0.05359 D19 -0.26304 0.00020 0.00000 0.00776 0.00777 -0.25527 D20 2.85686 0.00263 0.00000 0.08185 0.08183 2.93869 D21 2.82743 0.00110 0.00000 0.00000 0.00001 2.82744 D22 -0.33585 0.00354 0.00000 0.07409 0.07407 -0.26178 D23 -0.01815 -0.00002 0.00000 0.00701 0.00701 -0.01114 D24 3.13077 -0.00002 0.00000 0.00447 0.00447 3.13524 D25 3.12546 -0.00004 0.00000 0.00566 0.00566 3.13112 D26 -0.00881 -0.00004 0.00000 0.00312 0.00312 -0.00568 D27 0.00858 -0.00010 0.00000 0.00011 0.00012 0.00870 D28 -3.12916 -0.00005 0.00000 -0.00317 -0.00317 -3.13233 D29 -3.14035 -0.00010 0.00000 0.00266 0.00266 -3.13769 D30 0.00509 -0.00005 0.00000 -0.00063 -0.00063 0.00447 D31 0.01208 0.00004 0.00000 -0.00422 -0.00422 0.00787 D32 -3.13587 0.00011 0.00000 -0.00409 -0.00409 -3.13997 D33 -3.13334 -0.00002 0.00000 -0.00095 -0.00095 -3.13429 D34 0.00189 0.00006 0.00000 -0.00082 -0.00082 0.00107 Item Value Threshold Converged? Maximum Force 0.003392 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.113049 0.001800 NO RMS Displacement 0.020274 0.001200 NO Predicted change in Energy=-2.502822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001742 -0.224281 0.000378 2 6 0 -0.007247 -0.070562 1.501471 3 6 0 1.179045 0.111893 2.255334 4 6 0 1.117487 0.228554 3.652720 5 6 0 -0.097526 0.172063 4.328045 6 6 0 -1.270894 0.009423 3.591051 7 6 0 -1.218802 -0.104696 2.199989 8 1 0 -2.142508 -0.229447 1.640117 9 1 0 -2.231925 -0.028657 4.097383 10 1 0 -0.131071 0.257764 5.410249 11 1 0 2.043360 0.364792 4.208153 12 6 0 2.530826 0.115356 1.653049 13 8 0 2.825211 -0.272111 0.537011 14 1 0 3.326465 0.472196 2.346398 15 1 0 0.559534 0.577829 -0.488970 16 1 0 0.485830 -1.157029 -0.300570 17 1 0 -1.025912 -0.223087 -0.386026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508954 0.000000 3 C 2.567509 1.417353 0.000000 4 C 3.846731 2.445888 1.403598 0.000000 5 C 4.346834 2.838404 2.435033 1.391227 0.000000 6 C 3.815534 2.443265 2.792283 2.399205 1.395136 7 C 2.516709 1.398913 2.408246 2.771233 2.421255 8 H 2.696600 2.145649 3.395251 3.858486 3.401194 9 H 4.668773 3.419021 3.879126 3.388576 2.156189 10 H 5.432845 3.924496 3.419235 2.156075 1.086110 11 H 4.715382 3.423543 2.150465 1.088259 2.152885 12 C 3.043119 2.549383 1.479888 2.451331 3.750607 13 O 2.877834 2.998937 2.410385 3.588124 4.807455 14 H 4.131084 3.481684 2.179340 2.577872 3.967458 15 H 1.094473 2.168757 2.851683 4.193674 4.878525 16 H 1.094676 2.161224 2.936555 4.236429 4.850862 17 H 1.094639 2.150253 3.456998 4.594520 4.820841 6 7 8 9 10 6 C 0.000000 7 C 1.396707 0.000000 8 H 2.150097 1.087315 0.000000 9 H 1.086924 2.152279 2.467077 0.000000 10 H 2.161099 3.408857 4.300831 2.493841 0.000000 11 H 3.389894 3.859384 4.946658 4.294780 2.486894 12 C 4.268506 3.795692 4.686055 5.355306 4.606791 13 O 5.117079 4.375794 5.088900 6.189519 5.724406 14 H 4.785293 4.584070 5.558850 5.849146 4.624686 15 H 4.507784 3.295272 3.533516 5.403212 5.948122 16 H 4.426218 3.204055 3.396297 5.291635 5.915712 17 H 3.991393 2.595900 2.313457 4.646851 5.884620 11 12 13 14 15 11 H 0.000000 12 C 2.613121 0.000000 13 O 3.807128 1.217512 0.000000 14 H 2.263632 1.114051 2.019685 0.000000 15 H 4.930527 2.947561 2.628370 3.963127 0.000000 16 H 5.007037 3.101225 2.637674 4.210703 1.746613 17 H 5.556304 4.113727 3.960499 5.185821 1.779242 16 17 16 H 0.000000 17 H 1.779021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9690645 1.4585163 0.9876885 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3502752496 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001252 0.005450 -0.002633 Rot= 0.999999 0.000107 -0.000195 -0.001269 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.889227517 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025625 -0.000004059 -0.000005294 2 6 0.000048531 0.000015319 0.000001498 3 6 -0.000140956 -0.002368350 -0.000290690 4 6 -0.000135259 0.002745201 -0.000231738 5 6 -0.000002876 0.000015935 -0.000002889 6 6 -0.000006822 0.000000477 -0.000003389 7 6 0.000004685 0.000008948 0.000015951 8 1 0.000000667 -0.000005256 -0.000004163 9 1 0.000004355 -0.000001731 -0.000001265 10 1 -0.000004142 0.000004199 0.000001200 11 1 -0.000003781 -0.000006250 0.000004348 12 6 0.000925835 -0.003648071 0.001759042 13 8 -0.000699660 0.003267082 -0.001241075 14 1 -0.000014620 -0.000016805 0.000003468 15 1 -0.000013515 0.000002511 0.000001387 16 1 0.000008520 0.000001814 -0.000008479 17 1 0.000003412 -0.000010965 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648071 RMS 0.000921318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800301 RMS 0.000567686 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-04 DEPred=-2.50D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.1905D+00 4.0436D-01 Trust test= 9.89D-01 RLast= 1.35D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.01167 0.01864 0.01998 0.02028 Eigenvalues --- 0.02158 0.02271 0.02369 0.02568 0.02777 Eigenvalues --- 0.04868 0.06189 0.06825 0.11751 0.13916 Eigenvalues --- 0.14491 0.14857 0.15550 0.15637 0.15987 Eigenvalues --- 0.16265 0.18509 0.20746 0.21641 0.22155 Eigenvalues --- 0.23831 0.26793 0.30964 0.32142 0.32790 Eigenvalues --- 0.33690 0.34163 0.34245 0.35188 0.35216 Eigenvalues --- 0.35273 0.35495 0.36212 0.42068 0.43849 Eigenvalues --- 0.47516 0.47916 0.49739 0.887671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.29319582D-07 EMin= 1.84832587D-03 Quartic linear search produced a step of 0.00735. Iteration 1 RMS(Cart)= 0.00202757 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85151 0.00001 -0.00001 0.00000 -0.00000 2.85151 R2 2.06825 -0.00001 -0.00000 0.00009 0.00009 2.06834 R3 2.06864 0.00000 0.00000 -0.00009 -0.00009 2.06855 R4 2.06857 -0.00000 0.00000 -0.00001 -0.00001 2.06856 R5 2.67841 -0.00008 0.00001 -0.00003 -0.00002 2.67839 R6 2.64356 -0.00000 0.00000 -0.00000 -0.00000 2.64356 R7 2.65242 -0.00000 0.00001 -0.00004 -0.00003 2.65238 R8 2.79658 -0.00002 -0.00002 0.00005 0.00003 2.79662 R9 2.62904 0.00001 -0.00000 0.00003 0.00002 2.62906 R10 2.05651 -0.00000 -0.00000 -0.00000 -0.00000 2.05651 R11 2.63642 0.00001 -0.00000 -0.00001 -0.00001 2.63641 R12 2.05245 0.00000 -0.00000 0.00000 0.00000 2.05246 R13 2.63939 0.00001 -0.00000 -0.00000 -0.00000 2.63939 R14 2.05399 -0.00000 0.00000 -0.00002 -0.00002 2.05397 R15 2.05473 0.00000 -0.00000 0.00001 0.00001 2.05474 R16 2.30076 -0.00007 0.00000 -0.00007 -0.00007 2.30069 R17 2.10525 -0.00001 0.00000 -0.00006 -0.00006 2.10519 A1 1.95195 -0.00000 -0.00001 -0.00012 -0.00012 1.95183 A2 1.94112 0.00001 0.00001 0.00021 0.00022 1.94134 A3 1.92584 -0.00000 -0.00000 -0.00005 -0.00005 1.92579 A4 1.84744 -0.00000 -0.00001 -0.00001 -0.00002 1.84742 A5 1.89778 -0.00000 0.00001 -0.00022 -0.00021 1.89757 A6 1.89717 -0.00000 0.00000 0.00018 0.00018 1.89736 A7 2.14025 -0.00001 0.00001 0.00004 0.00005 2.14030 A8 2.09140 0.00004 -0.00001 -0.00002 -0.00002 2.09137 A9 2.05154 -0.00002 0.00000 -0.00003 -0.00003 2.05151 A10 2.09846 0.00006 -0.00002 0.00004 0.00002 2.09848 A11 2.15120 -0.00013 0.00002 -0.00054 -0.00053 2.15067 A12 2.03202 0.00012 -0.00000 0.00051 0.00051 2.03253 A13 2.11554 -0.00004 0.00001 -0.00001 -0.00000 2.11553 A14 2.07284 0.00002 -0.00001 0.00006 0.00005 2.07290 A15 2.09481 0.00001 -0.00000 -0.00005 -0.00005 2.09475 A16 2.07467 -0.00001 -0.00000 0.00000 -0.00000 2.07467 A17 2.10301 0.00001 0.00000 0.00002 0.00002 2.10303 A18 2.10550 -0.00000 0.00000 -0.00002 -0.00002 2.10548 A19 2.09935 0.00001 -0.00000 -0.00002 -0.00002 2.09933 A20 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A21 2.08756 -0.00000 0.00000 0.00002 0.00002 2.08758 A22 2.12659 -0.00000 0.00000 0.00003 0.00003 2.12662 A23 2.07309 -0.00000 -0.00000 -0.00003 -0.00003 2.07306 A24 2.08348 0.00000 -0.00000 0.00000 0.00000 2.08349 A25 2.20580 -0.00011 0.00003 -0.00062 -0.00060 2.20520 A26 1.98212 0.00012 -0.00002 0.00033 0.00031 1.98242 A27 2.09410 0.00014 -0.00001 0.00029 0.00027 2.09437 D1 -0.89938 -0.00003 -0.00021 -0.00521 -0.00543 -0.90481 D2 2.24110 0.00000 -0.00022 -0.00532 -0.00554 2.23557 D3 1.16210 -0.00003 -0.00023 -0.00516 -0.00539 1.15671 D4 -1.98060 0.00001 -0.00023 -0.00526 -0.00550 -1.98610 D5 -3.01424 -0.00003 -0.00022 -0.00482 -0.00504 -3.01928 D6 0.12624 0.00001 -0.00022 -0.00493 -0.00515 0.12109 D7 -3.12407 -0.00042 0.00004 0.00011 0.00015 -3.12392 D8 -0.04351 0.00062 -0.00002 0.00019 0.00017 -0.04335 D9 0.01860 -0.00046 0.00004 0.00021 0.00025 0.01886 D10 3.09916 0.00059 -0.00002 0.00029 0.00027 3.09944 D11 3.12136 0.00016 0.00001 0.00029 0.00030 3.12166 D12 -0.01403 0.00009 0.00001 0.00032 0.00033 -0.01370 D13 -0.02129 0.00019 0.00001 0.00019 0.00020 -0.02109 D14 3.12651 0.00012 0.00001 0.00022 0.00023 3.12674 D15 -0.00274 0.00046 -0.00007 -0.00053 -0.00060 -0.00335 D16 3.13819 0.00040 -0.00006 -0.00029 -0.00035 3.13784 D17 -3.08734 -0.00051 -0.00002 -0.00057 -0.00059 -3.08793 D18 0.05359 -0.00057 -0.00001 -0.00033 -0.00034 0.05325 D19 -0.25527 0.00279 0.00006 -0.00006 -0.00001 -0.25528 D20 2.93869 -0.00049 0.00060 -0.00018 0.00042 2.93911 D21 2.82744 0.00380 0.00000 0.00000 -0.00000 2.82743 D22 -0.26178 0.00052 0.00054 -0.00012 0.00042 -0.26136 D23 -0.01114 -0.00017 0.00005 0.00043 0.00048 -0.01065 D24 3.13524 -0.00012 0.00003 0.00030 0.00033 3.13557 D25 3.13112 -0.00011 0.00004 0.00019 0.00023 3.13135 D26 -0.00568 -0.00005 0.00002 0.00005 0.00008 -0.00561 D27 0.00870 -0.00010 0.00000 -0.00003 -0.00003 0.00867 D28 -3.13233 0.00002 -0.00002 -0.00016 -0.00018 -3.13252 D29 -3.13769 -0.00015 0.00002 0.00011 0.00013 -3.13756 D30 0.00447 -0.00003 -0.00000 -0.00002 -0.00003 0.00444 D31 0.00787 0.00009 -0.00003 -0.00029 -0.00032 0.00755 D32 -3.13997 0.00016 -0.00003 -0.00032 -0.00035 -3.14032 D33 -3.13429 -0.00004 -0.00001 -0.00016 -0.00016 -3.13445 D34 0.00107 0.00004 -0.00001 -0.00019 -0.00020 0.00087 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009181 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-3.142445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001445 -0.224221 0.000507 2 6 0 -0.007056 -0.070557 1.501604 3 6 0 1.179163 0.111579 2.255642 4 6 0 1.117475 0.228021 3.653022 5 6 0 -0.097700 0.172330 4.328149 6 6 0 -1.271016 0.010145 3.590987 7 6 0 -1.218713 -0.104291 2.199961 8 1 0 -2.142351 -0.229012 1.639959 9 1 0 -2.232135 -0.027478 4.097168 10 1 0 -0.131401 0.258156 5.410341 11 1 0 2.043311 0.363683 4.208655 12 6 0 2.530720 0.114826 1.652810 13 8 0 2.823868 -0.272708 0.536511 14 1 0 3.326989 0.470926 2.345764 15 1 0 0.555517 0.580866 -0.488981 16 1 0 0.490689 -1.154366 -0.300902 17 1 0 -1.025785 -0.227897 -0.385415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508953 0.000000 3 C 2.567534 1.417343 0.000000 4 C 3.846735 2.445877 1.403579 0.000000 5 C 4.346839 2.838409 2.435027 1.391240 0.000000 6 C 3.815532 2.443282 2.792277 2.399210 1.395128 7 C 2.516689 1.398911 2.408217 2.771207 2.421234 8 H 2.696535 2.145632 3.395220 3.858467 3.401182 9 H 4.668760 3.419033 3.879112 3.388574 2.156175 10 H 5.432852 3.924504 3.419238 2.156101 1.086113 11 H 4.715418 3.423549 2.150481 1.088257 2.152864 12 C 3.042519 2.549026 1.479907 2.451718 3.750912 13 O 2.876117 2.997732 2.410009 3.588195 4.807301 14 H 4.130610 3.481618 2.179544 2.578736 3.968313 15 H 1.094519 2.168703 2.853440 4.194817 4.878354 16 H 1.094629 2.161347 2.934711 4.235252 4.851230 17 H 1.094633 2.150211 3.457198 4.594605 4.820707 6 7 8 9 10 6 C 0.000000 7 C 1.396705 0.000000 8 H 2.150101 1.087320 0.000000 9 H 1.086915 2.152282 2.467094 0.000000 10 H 2.161083 3.408835 4.300818 2.493812 0.000000 11 H 3.389876 3.859358 4.946640 4.294750 2.486877 12 C 4.268569 3.795475 4.685721 5.355364 4.607219 13 O 5.116435 4.374688 5.087518 6.188827 5.724478 14 H 4.785870 4.584271 5.558935 5.849760 4.625728 15 H 4.506450 3.293592 3.530833 5.401283 5.947941 16 H 4.427921 3.206092 3.399429 5.294021 5.916122 17 H 3.991062 2.595510 2.312760 4.646396 5.884468 11 12 13 14 15 11 H 0.000000 12 C 2.613779 0.000000 13 O 3.807742 1.217473 0.000000 14 H 2.264882 1.114019 2.019782 0.000000 15 H 4.932391 2.950575 2.631661 3.965971 0.000000 16 H 5.005118 3.096702 2.631027 4.206069 1.746598 17 H 5.556509 4.113459 3.958760 5.185975 1.779140 16 17 16 H 0.000000 17 H 1.779095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9698807 1.4586117 0.9878121 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3664950809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000434 0.000071 0.000047 Rot= 1.000000 0.000004 -0.000025 0.000100 Ang= 0.01 deg. 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) = -384.889227797 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000050 -0.000019929 -0.000015236 2 6 0.000014015 0.000005111 0.000012309 3 6 -0.000134408 -0.002345160 -0.000313120 4 6 -0.000116547 0.002780851 -0.000230446 5 6 0.000003078 -0.000002175 -0.000003960 6 6 -0.000000694 -0.000001446 -0.000004824 7 6 -0.000006935 0.000000704 0.000007096 8 1 0.000002226 -0.000000584 0.000000206 9 1 -0.000001200 -0.000000918 0.000000019 10 1 0.000000160 0.000000640 -0.000000189 11 1 0.000003182 0.000000586 -0.000000045 12 6 0.000824875 -0.003725660 0.001833965 13 8 -0.000578060 0.003291600 -0.001292618 14 1 -0.000001881 0.000002668 0.000002512 15 1 -0.000001718 0.000001620 0.000000993 16 1 -0.000003544 0.000006660 0.000002276 17 1 -0.000002498 0.000005432 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725660 RMS 0.000930750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825820 RMS 0.000570614 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 28 out of 61 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 DE= -2.81D-07 DEPred=-3.14D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.32D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00188 0.01168 0.01866 0.01989 0.02023 Eigenvalues --- 0.02158 0.02268 0.02369 0.02572 0.02776 Eigenvalues --- 0.04895 0.06198 0.06816 0.11750 0.13961 Eigenvalues --- 0.14592 0.14855 0.15541 0.15645 0.15984 Eigenvalues --- 0.16263 0.18644 0.20749 0.21489 0.22141 Eigenvalues --- 0.23842 0.27796 0.31457 0.32138 0.32723 Eigenvalues --- 0.33713 0.34169 0.34246 0.35189 0.35224 Eigenvalues --- 0.35272 0.35483 0.36367 0.42083 0.44162 Eigenvalues --- 0.47555 0.48105 0.49964 0.886461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.48720567D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92159 0.07841 Iteration 1 RMS(Cart)= 0.00017512 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85151 0.00001 0.00000 0.00003 0.00003 2.85154 R2 2.06834 -0.00000 -0.00001 0.00000 -0.00001 2.06833 R3 2.06855 -0.00001 0.00001 -0.00002 -0.00001 2.06854 R4 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R5 2.67839 -0.00001 0.00000 -0.00002 -0.00002 2.67837 R6 2.64356 0.00001 0.00000 0.00002 0.00002 2.64358 R7 2.65238 -0.00001 0.00000 0.00002 0.00002 2.65240 R8 2.79662 0.00000 -0.00000 -0.00000 -0.00001 2.79661 R9 2.62906 -0.00001 -0.00000 -0.00002 -0.00002 2.62905 R10 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R11 2.63641 0.00001 0.00000 0.00000 0.00000 2.63641 R12 2.05246 -0.00000 -0.00000 -0.00000 -0.00000 2.05245 R13 2.63939 0.00001 0.00000 -0.00002 -0.00002 2.63937 R14 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R15 2.05474 -0.00000 -0.00000 -0.00001 -0.00001 2.05473 R16 2.30069 -0.00000 0.00001 -0.00001 0.00000 2.30069 R17 2.10519 0.00000 0.00000 -0.00000 0.00000 2.10519 A1 1.95183 -0.00000 0.00001 -0.00002 -0.00001 1.95182 A2 1.94134 0.00000 -0.00002 0.00002 0.00001 1.94135 A3 1.92579 -0.00000 0.00000 -0.00003 -0.00003 1.92576 A4 1.84742 0.00000 0.00000 0.00002 0.00002 1.84744 A5 1.89757 -0.00000 0.00002 -0.00003 -0.00001 1.89756 A6 1.89736 0.00000 -0.00001 0.00003 0.00002 1.89738 A7 2.14030 0.00003 -0.00000 0.00005 0.00004 2.14034 A8 2.09137 -0.00000 0.00000 -0.00004 -0.00004 2.09133 A9 2.05151 -0.00003 0.00000 -0.00000 -0.00000 2.05151 A10 2.09848 0.00005 -0.00000 -0.00002 -0.00002 2.09847 A11 2.15067 0.00003 0.00004 0.00007 0.00011 2.15078 A12 2.03253 -0.00003 -0.00004 -0.00006 -0.00010 2.03243 A13 2.11553 -0.00002 0.00000 0.00002 0.00002 2.11555 A14 2.07290 0.00001 -0.00000 -0.00002 -0.00002 2.07287 A15 2.09475 0.00001 0.00000 0.00000 0.00001 2.09476 A16 2.07467 -0.00000 0.00000 -0.00000 -0.00000 2.07467 A17 2.10303 0.00000 -0.00000 0.00000 0.00000 2.10303 A18 2.10548 0.00000 0.00000 -0.00000 0.00000 2.10548 A19 2.09933 0.00001 0.00000 -0.00001 -0.00001 2.09932 A20 2.09628 -0.00000 0.00000 0.00000 0.00000 2.09628 A21 2.08758 -0.00000 -0.00000 0.00001 0.00001 2.08759 A22 2.12662 0.00000 -0.00000 0.00002 0.00002 2.12664 A23 2.07306 -0.00000 0.00000 -0.00002 -0.00002 2.07304 A24 2.08349 -0.00000 -0.00000 0.00000 0.00000 2.08349 A25 2.20520 0.00006 0.00005 -0.00001 0.00004 2.20524 A26 1.98242 0.00004 -0.00002 -0.00001 -0.00004 1.98239 A27 2.09437 0.00005 -0.00002 0.00002 0.00000 2.09438 D1 -0.90481 -0.00002 0.00043 -0.00006 0.00037 -0.90444 D2 2.23557 0.00001 0.00043 -0.00001 0.00043 2.23599 D3 1.15671 -0.00002 0.00042 -0.00003 0.00040 1.15711 D4 -1.98610 0.00002 0.00043 0.00003 0.00046 -1.98564 D5 -3.01928 -0.00001 0.00040 0.00001 0.00041 -3.01888 D6 0.12109 0.00002 0.00040 0.00006 0.00047 0.12156 D7 -3.12392 -0.00043 -0.00001 0.00010 0.00008 -3.12384 D8 -0.04335 0.00062 -0.00001 -0.00006 -0.00007 -0.04342 D9 0.01886 -0.00046 -0.00002 0.00004 0.00002 0.01888 D10 3.09944 0.00059 -0.00002 -0.00011 -0.00013 3.09931 D11 3.12166 0.00015 -0.00002 -0.00007 -0.00009 3.12157 D12 -0.01370 0.00009 -0.00003 -0.00003 -0.00005 -0.01375 D13 -0.02109 0.00019 -0.00002 -0.00002 -0.00003 -0.02112 D14 3.12674 0.00012 -0.00002 0.00002 0.00000 3.12674 D15 -0.00335 0.00047 0.00005 -0.00005 -0.00001 -0.00335 D16 3.13784 0.00040 0.00003 -0.00005 -0.00002 3.13782 D17 -3.08793 -0.00051 0.00005 0.00008 0.00013 -3.08780 D18 0.05325 -0.00058 0.00003 0.00009 0.00011 0.05337 D19 -0.25528 0.00281 0.00000 0.00015 0.00015 -0.25513 D20 2.93911 -0.00051 -0.00003 0.00013 0.00010 2.93921 D21 2.82743 0.00383 0.00000 0.00000 0.00000 2.82743 D22 -0.26136 0.00051 -0.00003 -0.00001 -0.00005 -0.26141 D23 -0.01065 -0.00019 -0.00004 0.00003 -0.00001 -0.01066 D24 3.13557 -0.00013 -0.00003 0.00004 0.00001 3.13558 D25 3.13135 -0.00011 -0.00002 0.00003 0.00001 3.13136 D26 -0.00561 -0.00006 -0.00001 0.00003 0.00003 -0.00558 D27 0.00867 -0.00010 0.00000 -0.00000 -0.00000 0.00867 D28 -3.13252 0.00003 0.00001 -0.00002 -0.00001 -3.13252 D29 -3.13756 -0.00016 -0.00001 -0.00001 -0.00002 -3.13758 D30 0.00444 -0.00003 0.00000 -0.00003 -0.00002 0.00441 D31 0.00755 0.00010 0.00002 -0.00000 0.00002 0.00757 D32 -3.14032 0.00016 0.00003 -0.00004 -0.00002 -3.14033 D33 -3.13445 -0.00003 0.00001 0.00002 0.00003 -3.13442 D34 0.00087 0.00004 0.00002 -0.00002 -0.00001 0.00086 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-8.822460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4173 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3912 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2175 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8313 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2306 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3397 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.8495 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7227 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7106 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6301 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8268 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5431 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2342 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.2243 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4554 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2112 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.7682 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0206 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8699 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4946 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.635 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2826 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1078 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6096 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8464 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7776 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.375 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.3486 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 113.5845 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9988 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -51.8418 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 128.0885 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 66.2746 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.7951 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -172.9921 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 6.9382 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9876 -DE/DX = -0.0004 ! ! D8 D(1,2,3,12) -2.4835 -DE/DX = 0.0006 ! ! D9 D(7,2,3,4) 1.0806 -DE/DX = -0.0005 ! ! D10 D(7,2,3,12) 177.5846 -DE/DX = 0.0006 ! ! D11 D(1,2,7,6) 178.8579 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -0.7848 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.2083 -DE/DX = 0.0002 ! ! D14 D(3,2,7,8) 179.149 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.1917 -DE/DX = 0.0005 ! ! D16 D(2,3,4,11) 179.7849 -DE/DX = 0.0004 ! ! D17 D(12,3,4,5) -176.9255 -DE/DX = -0.0005 ! ! D18 D(12,3,4,11) 3.0512 -DE/DX = -0.0006 ! ! D19 D(2,3,12,13) -14.6264 -DE/DX = 0.0028 ! ! D20 D(2,3,12,14) 168.3986 -DE/DX = -0.0005 ! ! D21 D(4,3,12,13) 162.0 -DE/DX = 0.0038 ! ! D22 D(4,3,12,14) -14.9749 -DE/DX = 0.0005 ! ! D23 D(3,4,5,6) -0.6104 -DE/DX = -0.0002 ! ! D24 D(3,4,5,10) 179.655 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.4132 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.3214 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.4968 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.4799 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.769 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.2542 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.4325 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.9269 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.5907 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.05 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01118656 RMS(Int)= 0.00772060 Iteration 2 RMS(Cart)= 0.00024354 RMS(Int)= 0.00771624 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00771624 Iteration 1 RMS(Cart)= 0.00473876 RMS(Int)= 0.00326792 Iteration 2 RMS(Cart)= 0.00200784 RMS(Int)= 0.00364503 Iteration 3 RMS(Cart)= 0.00085054 RMS(Int)= 0.00399531 Iteration 4 RMS(Cart)= 0.00036029 RMS(Int)= 0.00416871 Iteration 5 RMS(Cart)= 0.00015262 RMS(Int)= 0.00424599 Iteration 6 RMS(Cart)= 0.00006465 RMS(Int)= 0.00427937 Iteration 7 RMS(Cart)= 0.00002739 RMS(Int)= 0.00429362 Iteration 8 RMS(Cart)= 0.00001160 RMS(Int)= 0.00429967 Iteration 9 RMS(Cart)= 0.00000491 RMS(Int)= 0.00430224 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00430333 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00430379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000922 -0.233155 0.002138 2 6 0 -0.005580 -0.080565 1.503359 3 6 0 1.180792 0.089467 2.259702 4 6 0 1.117826 0.219693 3.655699 5 6 0 -0.098687 0.174258 4.329195 6 6 0 -1.271804 0.014688 3.590885 7 6 0 -1.218383 -0.104130 2.200155 8 1 0 -2.142197 -0.222483 1.639065 9 1 0 -2.233951 -0.014184 4.095695 10 1 0 -0.133770 0.267424 5.410737 11 1 0 2.043448 0.356050 4.211525 12 6 0 2.532286 0.100771 1.656831 13 8 0 2.814125 -0.199480 0.510844 14 1 0 3.327004 0.459161 2.350386 15 1 0 0.566402 0.566889 -0.485851 16 1 0 0.484505 -1.167789 -0.299208 17 1 0 -1.022808 -0.226614 -0.385376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508970 0.000000 3 C 2.567640 1.417196 0.000000 4 C 3.847213 2.446377 1.403471 0.000000 5 C 4.347336 2.838830 2.434555 1.391246 0.000000 6 C 3.815805 2.443391 2.791571 2.399283 1.395266 7 C 2.516869 1.398917 2.407710 2.771523 2.421576 8 H 2.696777 2.145621 3.394814 3.858767 3.401490 9 H 4.669027 3.419100 3.878413 3.388614 2.156243 10 H 5.433385 3.924937 3.418884 2.156138 1.086114 11 H 4.715720 3.423932 2.150547 1.088262 2.153053 12 C 3.042584 2.548962 1.479905 2.451594 3.750861 13 O 2.859025 2.991649 2.410347 3.597672 4.817049 14 H 4.129938 3.480644 2.179707 2.577141 3.966386 15 H 1.094519 2.168714 2.853677 4.192499 4.876595 16 H 1.094624 2.161363 2.934881 4.238807 4.854206 17 H 1.094638 2.150210 3.457195 4.594756 4.820983 6 7 8 9 10 6 C 0.000000 7 C 1.396819 0.000000 8 H 2.150218 1.087318 0.000000 9 H 1.086919 2.152334 2.467152 0.000000 10 H 2.161217 3.409146 4.301081 2.493873 0.000000 11 H 3.390077 3.859653 4.946906 4.294955 2.487216 12 C 4.268382 3.795353 4.685681 5.355212 4.607325 13 O 5.121263 4.373098 5.083162 6.194236 5.737337 14 H 4.783872 4.582621 5.557228 5.847597 4.623795 15 H 4.505964 3.293987 3.531981 5.400943 5.945560 16 H 4.428962 3.205934 3.398540 5.294901 5.919931 17 H 3.991350 2.595808 2.313311 4.646718 5.884674 11 12 13 14 15 11 H 0.000000 12 C 2.613540 0.000000 13 O 3.820680 1.217731 0.000000 14 H 2.263181 1.114019 2.020091 0.000000 15 H 4.928637 2.945005 2.575458 3.959390 0.000000 16 H 5.009900 3.103021 2.649705 4.212732 1.746612 17 H 5.556340 4.112965 3.940305 5.184163 1.779137 16 17 16 H 0.000000 17 H 1.779109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9820840 1.4572225 0.9867046 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4203372447 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.008326 0.014120 -0.001046 Rot= 0.999995 -0.001661 -0.000879 -0.002729 Ang= -0.38 deg. 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) = -384.889564941 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178318 0.000244590 0.000024499 2 6 -0.000020078 -0.000487294 -0.000190725 3 6 0.001204030 -0.003068220 0.000339325 4 6 -0.000551996 0.001490444 0.000142496 5 6 0.000129384 0.000344168 -0.000000191 6 6 0.000023339 0.000045928 -0.000151966 7 6 -0.000093945 0.000168165 0.000157695 8 1 0.000005076 0.000007353 0.000003315 9 1 0.000005668 -0.000074636 0.000005069 10 1 -0.000033883 0.000054407 0.000001363 11 1 0.000013812 -0.000220398 -0.000015797 12 6 -0.001181975 0.005259447 -0.001694995 13 8 0.000297050 -0.000323338 0.000305481 14 1 0.000434186 -0.002990683 0.000988415 15 1 -0.000030864 -0.000181047 0.000189714 16 1 0.000078897 -0.000048452 -0.000200322 17 1 -0.000100382 -0.000220434 0.000096623 ------------------------------------------------------------------- Cartesian Forces: Max 0.005259447 RMS 0.001054286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003355550 RMS 0.000535925 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.01169 0.01866 0.01989 0.02024 Eigenvalues --- 0.02158 0.02268 0.02368 0.02572 0.02776 Eigenvalues --- 0.04902 0.06198 0.06816 0.11750 0.13962 Eigenvalues --- 0.14590 0.14856 0.15540 0.15644 0.15984 Eigenvalues --- 0.16263 0.18635 0.20747 0.21485 0.22140 Eigenvalues --- 0.23843 0.27793 0.31457 0.32138 0.32724 Eigenvalues --- 0.33712 0.34169 0.34246 0.35189 0.35224 Eigenvalues --- 0.35272 0.35483 0.36362 0.42084 0.44166 Eigenvalues --- 0.47555 0.48106 0.49960 0.886461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.85284902D-04 EMin= 1.87810886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02115080 RMS(Int)= 0.00066736 Iteration 2 RMS(Cart)= 0.00063311 RMS(Int)= 0.00014914 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014914 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85154 -0.00009 0.00000 -0.00036 -0.00036 2.85118 R2 2.06834 -0.00023 0.00000 -0.00005 -0.00005 2.06829 R3 2.06854 0.00013 0.00000 -0.00003 -0.00003 2.06851 R4 2.06857 0.00006 0.00000 0.00004 0.00004 2.06860 R5 2.67811 0.00044 0.00000 0.00106 0.00106 2.67918 R6 2.64357 0.00012 0.00000 0.00021 0.00021 2.64378 R7 2.65218 0.00032 0.00000 0.00082 0.00082 2.65299 R8 2.79661 -0.00023 0.00000 -0.00151 -0.00151 2.79511 R9 2.62907 -0.00016 0.00000 -0.00058 -0.00058 2.62850 R10 2.05652 -0.00002 0.00000 0.00003 0.00003 2.05654 R11 2.63667 -0.00008 0.00000 -0.00010 -0.00010 2.63657 R12 2.05246 0.00001 0.00000 -0.00002 -0.00002 2.05243 R13 2.63961 -0.00017 0.00000 -0.00043 -0.00043 2.63918 R14 2.05398 -0.00000 0.00000 0.00003 0.00003 2.05401 R15 2.05473 -0.00001 0.00000 -0.00007 -0.00007 2.05466 R16 2.30118 -0.00014 0.00000 0.00001 0.00001 2.30119 R17 2.10519 -0.00004 0.00000 0.00000 0.00000 2.10519 A1 1.95182 -0.00012 0.00000 -0.00149 -0.00149 1.95033 A2 1.94135 0.00025 0.00000 0.00160 0.00160 1.94294 A3 1.92576 -0.00015 0.00000 -0.00044 -0.00044 1.92532 A4 1.84745 -0.00009 0.00000 -0.00117 -0.00117 1.84628 A5 1.89756 0.00020 0.00000 0.00088 0.00088 1.89843 A6 1.89738 -0.00009 0.00000 0.00066 0.00066 1.89804 A7 2.14061 0.00046 0.00000 0.00068 0.00068 2.14129 A8 2.09159 -0.00041 0.00000 -0.00104 -0.00104 2.09055 A9 2.05098 -0.00005 0.00000 0.00036 0.00036 2.05134 A10 2.09951 -0.00034 0.00000 -0.00175 -0.00176 2.09775 A11 2.15076 0.00042 0.00000 0.00213 0.00212 2.15289 A12 2.03249 -0.00006 0.00000 -0.00062 -0.00062 2.03187 A13 2.11498 0.00025 0.00000 0.00145 0.00144 2.11642 A14 2.07315 -0.00015 0.00000 -0.00106 -0.00106 2.07209 A15 2.09505 -0.00009 0.00000 -0.00038 -0.00038 2.09468 A16 2.07460 -0.00003 0.00000 -0.00024 -0.00025 2.07435 A17 2.10308 0.00004 0.00000 0.00018 0.00018 2.10326 A18 2.10549 -0.00001 0.00000 0.00008 0.00008 2.10557 A19 2.09951 0.00003 0.00000 -0.00019 -0.00019 2.09931 A20 2.09618 -0.00001 0.00000 0.00015 0.00015 2.09633 A21 2.08749 -0.00002 0.00000 0.00005 0.00005 2.08754 A22 2.12663 0.00014 0.00000 0.00048 0.00048 2.12710 A23 2.07304 -0.00007 0.00000 -0.00035 -0.00035 2.07269 A24 2.08351 -0.00007 0.00000 -0.00013 -0.00013 2.08338 A25 2.20539 0.00048 0.00000 0.00378 0.00302 2.20841 A26 1.98266 -0.00020 0.00000 -0.00126 -0.00202 1.98064 A27 2.09452 -0.00017 0.00000 -0.00015 -0.00091 2.09360 D1 -0.90488 -0.00003 0.00000 -0.03303 -0.03303 -0.93792 D2 2.23643 -0.00004 0.00000 -0.03322 -0.03322 2.20322 D3 1.15667 -0.00005 0.00000 -0.03443 -0.03443 1.12224 D4 -1.98520 -0.00006 0.00000 -0.03461 -0.03461 -2.01981 D5 -3.01931 -0.00010 0.00000 -0.03283 -0.03283 -3.05215 D6 0.12200 -0.00011 0.00000 -0.03302 -0.03302 0.08898 D7 -3.13569 -0.00012 0.00000 0.00603 0.00602 -3.12967 D8 -0.02648 0.00048 0.00000 -0.00288 -0.00288 -0.02936 D9 0.00617 -0.00011 0.00000 0.00620 0.00620 0.01237 D10 3.11539 0.00049 0.00000 -0.00270 -0.00270 3.11269 D11 3.12584 0.00010 0.00000 0.00168 0.00168 3.12752 D12 -0.01139 0.00005 0.00000 0.00164 0.00164 -0.00975 D13 -0.01602 0.00010 0.00000 0.00151 0.00150 -0.01451 D14 3.12994 0.00004 0.00000 0.00147 0.00147 3.13140 D15 0.00966 0.00004 0.00000 -0.01109 -0.01108 -0.00143 D16 -3.13429 0.00008 0.00000 -0.00946 -0.00945 3.13944 D17 -3.10169 -0.00053 0.00000 -0.00282 -0.00283 -3.10452 D18 0.03755 -0.00048 0.00000 -0.00120 -0.00120 0.03635 D19 -0.17822 -0.00069 0.00000 0.00861 0.00862 -0.16960 D20 2.92531 0.00278 0.00000 0.08176 0.08175 3.00706 D21 2.93215 -0.00012 0.00000 0.00000 0.00001 2.93216 D22 -0.24751 0.00336 0.00000 0.07315 0.07314 -0.17437 D23 -0.01575 0.00006 0.00000 0.00790 0.00790 -0.00785 D24 3.13209 0.00003 0.00000 0.00508 0.00508 3.13717 D25 3.12822 0.00001 0.00000 0.00625 0.00625 3.13448 D26 -0.00712 -0.00002 0.00000 0.00343 0.00343 -0.00369 D27 0.00599 -0.00008 0.00000 -0.00012 -0.00011 0.00588 D28 -3.13168 -0.00007 0.00000 -0.00364 -0.00364 -3.13532 D29 3.14133 -0.00005 0.00000 0.00271 0.00271 -3.13914 D30 0.00366 -0.00004 0.00000 -0.00082 -0.00082 0.00284 D31 0.01016 -0.00000 0.00000 -0.00461 -0.00461 0.00554 D32 -3.13582 0.00005 0.00000 -0.00458 -0.00458 -3.14040 D33 -3.13534 -0.00001 0.00000 -0.00111 -0.00111 -3.13644 D34 0.00187 0.00004 0.00000 -0.00107 -0.00107 0.00080 Item Value Threshold Converged? Maximum Force 0.003371 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.117837 0.001800 NO RMS Displacement 0.021128 0.001200 NO Predicted change in Energy=-2.475530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002475 -0.232654 0.000955 2 6 0 -0.006364 -0.077193 1.501698 3 6 0 1.180871 0.099359 2.256245 4 6 0 1.117580 0.224528 3.653124 5 6 0 -0.098221 0.180943 4.327396 6 6 0 -1.271536 0.018663 3.590094 7 6 0 -1.218378 -0.104424 2.199953 8 1 0 -2.141976 -0.229161 1.639967 9 1 0 -2.233294 -0.012292 4.095554 10 1 0 -0.132605 0.274957 5.408875 11 1 0 2.043841 0.357111 4.208828 12 6 0 2.532182 0.112161 1.654951 13 8 0 2.818432 -0.183288 0.508802 14 1 0 3.334903 0.396804 2.373046 15 1 0 0.530603 0.587367 -0.490271 16 1 0 0.514617 -1.148291 -0.303002 17 1 0 -1.028048 -0.264591 -0.380432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508779 0.000000 3 C 2.568438 1.417759 0.000000 4 C 3.847320 2.446000 1.403903 0.000000 5 C 4.347221 2.838951 2.435652 1.390940 0.000000 6 C 3.815180 2.443613 2.792843 2.398797 1.395212 7 C 2.516040 1.399028 2.408546 2.770670 2.421199 8 H 2.695151 2.145472 3.395444 3.857893 3.401088 9 H 4.668067 3.419285 3.879697 3.388242 2.156299 10 H 5.433250 3.925045 3.419814 2.155961 1.086102 11 H 4.716082 3.423524 2.150287 1.088277 2.152563 12 C 3.046159 2.550208 1.479108 2.450801 3.750430 13 O 2.866681 2.996093 2.411441 3.598050 4.818837 14 H 4.142598 3.485396 2.177606 2.566086 3.956314 15 H 1.094490 2.167468 2.864324 4.200466 4.875502 16 H 1.094608 2.162318 2.924085 4.230736 4.856236 17 H 1.094658 2.149737 3.458880 4.594837 4.819412 6 7 8 9 10 6 C 0.000000 7 C 1.396592 0.000000 8 H 2.149902 1.087279 0.000000 9 H 1.086934 2.152172 2.466835 0.000000 10 H 2.161207 3.408815 4.300742 2.494037 0.000000 11 H 3.389559 3.858843 4.946093 4.294552 2.486721 12 C 4.268700 3.796135 4.686628 5.355539 4.606467 13 O 5.124742 4.377447 5.087955 6.197899 5.738407 14 H 4.779485 4.584055 5.561065 5.842876 4.610283 15 H 4.496723 3.282502 3.513874 5.387811 5.944524 16 H 4.439407 3.218341 3.417224 5.309313 5.921999 17 H 3.988057 2.592347 2.307402 4.642275 5.882942 11 12 13 14 15 11 H 0.000000 12 C 2.611660 0.000000 13 O 3.818666 1.217737 0.000000 14 H 2.244663 1.114021 2.019567 0.000000 15 H 4.942109 2.972224 2.612703 4.012355 0.000000 16 H 4.996136 3.081053 2.626370 4.183606 1.745804 17 H 5.557367 4.118248 3.948766 5.201387 1.779688 16 17 16 H 0.000000 17 H 1.779534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9788624 1.4568701 0.9859282 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3549675039 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000703 0.005808 -0.002150 Rot= 0.999999 0.000105 -0.000126 -0.001221 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.889809260 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034178 0.000098711 0.000048480 2 6 0.000003287 -0.000012944 -0.000044187 3 6 -0.000029272 -0.001600658 0.000012995 4 6 -0.000062510 0.001855915 -0.000187392 5 6 -0.000025808 0.000022705 0.000017893 6 6 -0.000000850 0.000005525 0.000020875 7 6 0.000025758 0.000004950 -0.000037447 8 1 -0.000012807 -0.000002985 -0.000005689 9 1 0.000007141 0.000001442 -0.000003081 10 1 -0.000004805 -0.000001432 0.000004194 11 1 -0.000022760 -0.000005500 0.000001116 12 6 0.000507840 -0.002532574 0.000821473 13 8 -0.000442002 0.002259213 -0.000633434 14 1 -0.000008194 -0.000018957 0.000003032 15 1 -0.000008173 -0.000003828 0.000000243 16 1 0.000022397 -0.000034331 -0.000012882 17 1 0.000016584 -0.000035251 -0.000006190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532574 RMS 0.000612262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002549004 RMS 0.000383573 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-04 DEPred=-2.48D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.1905D+00 4.1806D-01 Trust test= 9.87D-01 RLast= 1.39D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.01178 0.01870 0.01992 0.02024 Eigenvalues --- 0.02158 0.02268 0.02369 0.02570 0.02776 Eigenvalues --- 0.04852 0.06195 0.06823 0.11750 0.13959 Eigenvalues --- 0.14591 0.14855 0.15544 0.15644 0.15985 Eigenvalues --- 0.16264 0.18631 0.20757 0.21496 0.22140 Eigenvalues --- 0.23847 0.27859 0.31477 0.32138 0.32725 Eigenvalues --- 0.33710 0.34169 0.34247 0.35189 0.35224 Eigenvalues --- 0.35272 0.35483 0.36377 0.42081 0.44206 Eigenvalues --- 0.47559 0.48133 0.49997 0.886431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15420428D-06 EMin= 1.88584012D-03 Quartic linear search produced a step of 0.00753. Iteration 1 RMS(Cart)= 0.00229187 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85118 -0.00003 -0.00000 -0.00009 -0.00010 2.85108 R2 2.06829 -0.00001 -0.00000 0.00008 0.00008 2.06836 R3 2.06851 0.00004 -0.00000 -0.00001 -0.00001 2.06850 R4 2.06860 -0.00001 0.00000 -0.00002 -0.00002 2.06859 R5 2.67918 -0.00008 0.00001 0.00001 0.00002 2.67920 R6 2.64378 -0.00003 0.00000 -0.00006 -0.00006 2.64372 R7 2.65299 -0.00001 0.00001 -0.00011 -0.00010 2.65289 R8 2.79511 -0.00003 -0.00001 0.00006 0.00005 2.79516 R9 2.62850 0.00004 -0.00000 0.00011 0.00011 2.62860 R10 2.05654 -0.00002 0.00000 -0.00005 -0.00005 2.05649 R11 2.63657 0.00003 -0.00000 -0.00000 -0.00000 2.63657 R12 2.05243 0.00000 -0.00000 0.00001 0.00001 2.05245 R13 2.63918 0.00004 -0.00000 0.00010 0.00009 2.63927 R14 2.05401 -0.00001 0.00000 -0.00002 -0.00002 2.05399 R15 2.05466 0.00001 -0.00000 0.00004 0.00004 2.05470 R16 2.30119 -0.00006 0.00000 -0.00007 -0.00007 2.30112 R17 2.10519 -0.00001 0.00000 -0.00002 -0.00002 2.10517 A1 1.95033 0.00001 -0.00001 -0.00007 -0.00008 1.95024 A2 1.94294 -0.00001 0.00001 0.00012 0.00013 1.94308 A3 1.92532 0.00002 -0.00000 0.00007 0.00007 1.92538 A4 1.84628 -0.00000 -0.00001 -0.00001 -0.00002 1.84626 A5 1.89843 0.00000 0.00001 -0.00015 -0.00014 1.89829 A6 1.89804 -0.00002 0.00000 0.00003 0.00003 1.89807 A7 2.14129 -0.00010 0.00001 -0.00015 -0.00015 2.14114 A8 2.09055 0.00010 -0.00001 0.00018 0.00018 2.09073 A9 2.05134 0.00000 0.00000 -0.00003 -0.00003 2.05131 A10 2.09775 0.00007 -0.00001 0.00019 0.00018 2.09793 A11 2.15289 -0.00026 0.00002 -0.00092 -0.00091 2.15198 A12 2.03187 0.00021 -0.00000 0.00076 0.00076 2.03262 A13 2.11642 -0.00005 0.00001 -0.00016 -0.00015 2.11627 A14 2.07209 0.00004 -0.00001 0.00017 0.00016 2.07225 A15 2.09468 0.00002 -0.00000 -0.00001 -0.00001 2.09467 A16 2.07435 -0.00001 -0.00000 0.00001 0.00001 2.07436 A17 2.10326 0.00001 0.00000 -0.00000 0.00000 2.10326 A18 2.10557 0.00000 0.00000 -0.00001 -0.00001 2.10557 A19 2.09931 0.00001 -0.00000 0.00008 0.00008 2.09939 A20 2.09633 -0.00001 0.00000 -0.00003 -0.00003 2.09630 A21 2.08754 -0.00001 0.00000 -0.00005 -0.00005 2.08749 A22 2.12710 -0.00003 0.00000 -0.00009 -0.00009 2.12702 A23 2.07269 0.00002 -0.00000 0.00011 0.00010 2.07279 A24 2.08338 0.00001 -0.00000 -0.00002 -0.00002 2.08337 A25 2.20841 -0.00015 0.00002 -0.00054 -0.00053 2.20789 A26 1.98064 0.00010 -0.00002 0.00027 0.00025 1.98089 A27 2.09360 0.00012 -0.00001 0.00027 0.00026 2.09386 D1 -0.93792 -0.00001 -0.00025 -0.00563 -0.00588 -0.94380 D2 2.20322 0.00000 -0.00025 -0.00609 -0.00634 2.19687 D3 1.12224 -0.00002 -0.00026 -0.00561 -0.00587 1.11637 D4 -2.01981 -0.00000 -0.00026 -0.00607 -0.00633 -2.02614 D5 -3.05215 -0.00003 -0.00025 -0.00545 -0.00569 -3.05784 D6 0.08898 -0.00002 -0.00025 -0.00590 -0.00615 0.08283 D7 -3.12967 -0.00030 0.00005 -0.00049 -0.00044 -3.13011 D8 -0.02936 0.00042 -0.00002 0.00052 0.00050 -0.02885 D9 0.01237 -0.00031 0.00005 -0.00004 0.00001 0.01239 D10 3.11269 0.00041 -0.00002 0.00097 0.00095 3.11364 D11 3.12752 0.00012 0.00001 0.00069 0.00070 3.12822 D12 -0.00975 0.00006 0.00001 0.00057 0.00058 -0.00917 D13 -0.01451 0.00013 0.00001 0.00026 0.00027 -0.01425 D14 3.13140 0.00008 0.00001 0.00014 0.00015 3.13155 D15 -0.00143 0.00031 -0.00008 -0.00021 -0.00030 -0.00172 D16 3.13944 0.00027 -0.00007 0.00001 -0.00006 3.13938 D17 -3.10452 -0.00035 -0.00002 -0.00112 -0.00114 -3.10566 D18 0.03635 -0.00039 -0.00001 -0.00090 -0.00091 0.03544 D19 -0.16960 0.00186 0.00006 -0.00096 -0.00090 -0.17050 D20 3.00706 -0.00033 0.00062 -0.00094 -0.00033 3.00674 D21 2.93216 0.00255 0.00000 0.00000 -0.00000 2.93215 D22 -0.17437 0.00037 0.00055 0.00002 0.00057 -0.17380 D23 -0.00785 -0.00012 0.00006 0.00025 0.00031 -0.00755 D24 3.13717 -0.00008 0.00004 0.00008 0.00012 3.13728 D25 3.13448 -0.00007 0.00005 0.00002 0.00007 3.13455 D26 -0.00369 -0.00004 0.00003 -0.00014 -0.00012 -0.00381 D27 0.00588 -0.00007 -0.00000 -0.00003 -0.00003 0.00585 D28 -3.13532 0.00002 -0.00003 -0.00005 -0.00008 -3.13540 D29 -3.13914 -0.00010 0.00002 0.00014 0.00016 -3.13898 D30 0.00284 -0.00002 -0.00001 0.00011 0.00011 0.00295 D31 0.00554 0.00006 -0.00003 -0.00023 -0.00026 0.00528 D32 -3.14040 0.00011 -0.00003 -0.00011 -0.00014 -3.14054 D33 -3.13644 -0.00003 -0.00001 -0.00020 -0.00021 -3.13665 D34 0.00080 0.00003 -0.00001 -0.00008 -0.00009 0.00071 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010525 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-5.824594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001893 -0.232498 0.001199 2 6 0 -0.006238 -0.077514 1.501938 3 6 0 1.180916 0.098492 2.256761 4 6 0 1.117611 0.223803 3.653571 5 6 0 -0.098430 0.181229 4.327593 6 6 0 -1.271677 0.019479 3.590068 7 6 0 -1.218385 -0.104072 2.199923 8 1 0 -2.141994 -0.228515 1.639851 9 1 0 -2.233543 -0.010754 4.095343 10 1 0 -0.132997 0.275441 5.409056 11 1 0 2.043801 0.355891 4.209456 12 6 0 2.531787 0.111535 1.654413 13 8 0 2.816601 -0.184137 0.508006 14 1 0 3.335239 0.395898 2.371780 15 1 0 0.526488 0.590706 -0.489866 16 1 0 0.520187 -1.145108 -0.303312 17 1 0 -1.027343 -0.269875 -0.380000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508728 0.000000 3 C 2.568298 1.417769 0.000000 4 C 3.847249 2.446089 1.403848 0.000000 5 C 4.347203 2.838973 2.435552 1.390997 0.000000 6 C 3.815210 2.443569 2.792698 2.398849 1.395211 7 C 2.516095 1.398996 2.408507 2.770825 2.421296 8 H 2.695409 2.145525 3.395474 3.858068 3.401176 9 H 4.668131 3.419224 3.879542 3.388275 2.156271 10 H 5.433241 3.925075 3.419743 2.156017 1.086109 11 H 4.715984 3.423617 2.150313 1.088248 2.152584 12 C 3.044834 2.549619 1.479136 2.451353 3.750838 13 O 2.864106 2.994610 2.411117 3.598272 4.818728 14 H 4.141376 3.485142 2.177794 2.567193 3.957444 15 H 1.094530 2.167394 2.866096 4.201442 4.875048 16 H 1.094601 2.162362 2.921828 4.229392 4.856659 17 H 1.094649 2.149733 3.458989 4.595024 4.819523 6 7 8 9 10 6 C 0.000000 7 C 1.396642 0.000000 8 H 2.149953 1.087300 0.000000 9 H 1.086924 2.152178 2.466828 0.000000 10 H 2.161209 3.408904 4.300807 2.494001 0.000000 11 H 3.389574 3.858970 4.946240 4.294546 2.486757 12 C 4.268673 3.795768 4.686158 5.355507 4.607090 13 O 5.123922 4.376083 5.086326 6.197015 5.738608 14 H 4.780124 4.584212 5.561088 5.843575 4.611747 15 H 4.495059 3.280588 3.511070 5.385505 5.944038 16 H 4.441334 3.220649 3.421000 5.312058 5.922479 17 H 3.988090 2.592294 2.307370 4.642280 5.883059 11 12 13 14 15 11 H 0.000000 12 C 2.612678 0.000000 13 O 3.819631 1.217699 0.000000 14 H 2.246434 1.114008 2.019673 0.000000 15 H 4.943784 2.974687 2.615482 4.014480 0.000000 16 H 4.993944 3.075447 2.618247 4.177958 1.745821 17 H 5.557573 4.117246 3.946113 5.200737 1.779623 16 17 16 H 0.000000 17 H 1.779540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9802061 1.4569447 0.9861009 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3775247703 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000723 -0.000090 0.000086 Rot= 1.000000 0.000005 -0.000044 0.000120 Ang= 0.01 deg. 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) = -384.889809805 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003635 -0.000003423 0.000010193 2 6 -0.000013166 -0.000001694 -0.000006367 3 6 -0.000017961 -0.001522751 -0.000095393 4 6 -0.000094683 0.001866974 -0.000181453 5 6 0.000001550 -0.000003595 0.000000084 6 6 -0.000001666 -0.000001156 -0.000002843 7 6 0.000006879 -0.000000203 0.000000316 8 1 0.000001393 -0.000000395 -0.000000906 9 1 0.000001044 0.000000812 0.000001636 10 1 -0.000004121 0.000000649 -0.000001691 11 1 0.000001032 0.000000807 0.000001720 12 6 0.000440109 -0.002638158 0.000961729 13 8 -0.000319695 0.002300010 -0.000679977 14 1 0.000003241 0.000001841 -0.000003361 15 1 0.000001362 -0.000001826 -0.000002117 16 1 -0.000000512 0.000001815 -0.000002294 17 1 -0.000001171 0.000000292 0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638158 RMS 0.000622917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578092 RMS 0.000384485 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 29 out of 61 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 DE= -5.45D-07 DEPred=-5.82D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 1.51D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00189 0.01190 0.01885 0.01991 0.02025 Eigenvalues --- 0.02158 0.02269 0.02372 0.02571 0.02776 Eigenvalues --- 0.04899 0.06190 0.06822 0.11751 0.13888 Eigenvalues --- 0.14520 0.14855 0.15539 0.15635 0.15986 Eigenvalues --- 0.16264 0.18711 0.20906 0.21418 0.22142 Eigenvalues --- 0.23861 0.28026 0.31475 0.32147 0.32736 Eigenvalues --- 0.33727 0.34176 0.34213 0.35190 0.35230 Eigenvalues --- 0.35272 0.35486 0.36721 0.42082 0.44484 Eigenvalues --- 0.47553 0.48181 0.50586 0.886971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.83072043D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95520 0.04480 Iteration 1 RMS(Cart)= 0.00011175 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85108 -0.00001 0.00000 -0.00003 -0.00002 2.85106 R2 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R3 2.06850 -0.00000 0.00000 0.00000 0.00000 2.06850 R4 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R5 2.67920 0.00001 -0.00000 0.00002 0.00002 2.67921 R6 2.64372 -0.00001 0.00000 -0.00001 -0.00001 2.64371 R7 2.65289 -0.00001 0.00000 -0.00001 -0.00001 2.65288 R8 2.79516 -0.00000 -0.00000 -0.00001 -0.00001 2.79515 R9 2.62860 -0.00000 -0.00000 0.00000 -0.00000 2.62860 R10 2.05649 0.00000 0.00000 0.00000 0.00001 2.05650 R11 2.63657 0.00000 0.00000 -0.00001 -0.00001 2.63656 R12 2.05245 -0.00000 -0.00000 -0.00000 -0.00000 2.05244 R13 2.63927 0.00000 -0.00000 -0.00000 -0.00001 2.63926 R14 2.05399 -0.00000 0.00000 -0.00000 -0.00000 2.05399 R15 2.05470 -0.00000 -0.00000 -0.00000 -0.00000 2.05470 R16 2.30112 0.00001 0.00000 0.00001 0.00001 2.30113 R17 2.10517 0.00000 0.00000 -0.00001 -0.00001 2.10516 A1 1.95024 0.00000 0.00000 0.00003 0.00003 1.95028 A2 1.94308 0.00000 -0.00001 0.00002 0.00001 1.94309 A3 1.92538 -0.00000 -0.00000 -0.00002 -0.00002 1.92537 A4 1.84626 -0.00000 0.00000 -0.00002 -0.00002 1.84624 A5 1.89829 -0.00000 0.00001 0.00000 0.00001 1.89830 A6 1.89807 -0.00000 -0.00000 -0.00001 -0.00001 1.89806 A7 2.14114 0.00002 0.00001 0.00004 0.00004 2.14119 A8 2.09073 -0.00001 -0.00001 -0.00003 -0.00004 2.09069 A9 2.05131 -0.00001 0.00000 -0.00001 -0.00001 2.05131 A10 2.09793 0.00002 -0.00001 -0.00001 -0.00002 2.09791 A11 2.15198 0.00002 0.00004 0.00004 0.00008 2.15206 A12 2.03262 -0.00002 -0.00003 -0.00004 -0.00007 2.03255 A13 2.11627 -0.00001 0.00001 0.00001 0.00002 2.11629 A14 2.07225 0.00000 -0.00001 0.00000 -0.00001 2.07225 A15 2.09467 0.00000 0.00000 -0.00001 -0.00001 2.09465 A16 2.07436 -0.00000 -0.00000 -0.00000 -0.00000 2.07435 A17 2.10326 0.00000 -0.00000 0.00003 0.00003 2.10329 A18 2.10557 -0.00000 0.00000 -0.00002 -0.00002 2.10554 A19 2.09939 0.00000 -0.00000 -0.00001 -0.00001 2.09938 A20 2.09630 -0.00000 0.00000 -0.00002 -0.00002 2.09628 A21 2.08749 0.00000 0.00000 0.00002 0.00003 2.08752 A22 2.12702 0.00000 0.00000 0.00001 0.00002 2.12703 A23 2.07279 -0.00000 -0.00000 -0.00001 -0.00002 2.07278 A24 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A25 2.20789 0.00002 0.00002 -0.00007 -0.00004 2.20784 A26 1.98089 0.00003 -0.00001 0.00007 0.00006 1.98096 A27 2.09386 0.00002 -0.00001 -0.00001 -0.00002 2.09384 D1 -0.94380 -0.00001 0.00026 -0.00003 0.00023 -0.94357 D2 2.19687 0.00001 0.00028 0.00000 0.00029 2.19716 D3 1.11637 -0.00001 0.00026 -0.00003 0.00023 1.11660 D4 -2.02614 0.00001 0.00028 0.00000 0.00029 -2.02585 D5 -3.05784 -0.00001 0.00026 -0.00005 0.00021 -3.05764 D6 0.08283 0.00001 0.00028 -0.00001 0.00026 0.08309 D7 -3.13011 -0.00029 0.00002 0.00011 0.00013 -3.12998 D8 -0.02885 0.00042 -0.00002 -0.00008 -0.00010 -0.02896 D9 0.01239 -0.00031 -0.00000 0.00007 0.00007 0.01246 D10 3.11364 0.00039 -0.00004 -0.00012 -0.00016 3.11348 D11 3.12822 0.00010 -0.00003 -0.00006 -0.00010 3.12812 D12 -0.00917 0.00006 -0.00003 -0.00005 -0.00008 -0.00924 D13 -0.01425 0.00012 -0.00001 -0.00003 -0.00004 -0.01429 D14 3.13155 0.00008 -0.00001 -0.00002 -0.00002 3.13153 D15 -0.00172 0.00032 0.00001 -0.00007 -0.00006 -0.00178 D16 3.13938 0.00027 0.00000 -0.00005 -0.00004 3.13933 D17 -3.10566 -0.00034 0.00005 0.00011 0.00016 -3.10550 D18 0.03544 -0.00039 0.00004 0.00013 0.00017 0.03561 D19 -0.17050 0.00190 0.00004 0.00018 0.00022 -0.17027 D20 3.00674 -0.00034 0.00001 0.00015 0.00017 3.00690 D21 2.93215 0.00258 0.00000 0.00000 0.00000 2.93215 D22 -0.17380 0.00034 -0.00003 -0.00003 -0.00006 -0.17385 D23 -0.00755 -0.00013 -0.00001 0.00002 0.00000 -0.00754 D24 3.13728 -0.00009 -0.00001 0.00005 0.00004 3.13733 D25 3.13455 -0.00008 -0.00000 -0.00001 -0.00001 3.13453 D26 -0.00381 -0.00004 0.00001 0.00002 0.00003 -0.00378 D27 0.00585 -0.00006 0.00000 0.00003 0.00003 0.00588 D28 -3.13540 0.00002 0.00000 0.00003 0.00003 -3.13537 D29 -3.13898 -0.00011 -0.00001 -0.00000 -0.00001 -3.13899 D30 0.00295 -0.00002 -0.00000 -0.00000 -0.00001 0.00294 D31 0.00528 0.00006 0.00001 -0.00002 -0.00001 0.00527 D32 -3.14054 0.00011 0.00001 -0.00004 -0.00003 -3.14057 D33 -3.13665 -0.00002 0.00001 -0.00002 -0.00001 -3.13667 D34 0.00071 0.00002 0.00000 -0.00004 -0.00003 0.00068 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.750738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4178 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4038 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4791 -DE/DX = 0.0 ! ! R9 R(4,5) 1.391 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2177 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7407 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3301 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3164 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.7831 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7641 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7514 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6785 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.7899 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5315 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2023 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.2993 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4607 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2532 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.7312 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0156 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8519 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.5078 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6401 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2863 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1091 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6046 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.869 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7624 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3682 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.5026 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.4969 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9695 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -54.0756 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 125.8716 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 63.9635 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -116.0892 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -175.2014 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 4.7459 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.342 -DE/DX = -0.0003 ! ! D8 D(1,2,3,12) -1.6532 -DE/DX = 0.0004 ! ! D9 D(7,2,3,4) 0.7096 -DE/DX = -0.0003 ! ! D10 D(7,2,3,12) 178.3984 -DE/DX = 0.0004 ! ! D11 D(1,2,7,6) 179.2338 -DE/DX = 0.0001 ! ! D12 D(1,2,7,8) -0.5253 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -0.8162 -DE/DX = 0.0001 ! ! D14 D(3,2,7,8) 179.4247 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.0988 -DE/DX = 0.0003 ! ! D16 D(2,3,4,11) 179.873 -DE/DX = 0.0003 ! ! D17 D(12,3,4,5) -177.941 -DE/DX = -0.0003 ! ! D18 D(12,3,4,11) 2.0307 -DE/DX = -0.0004 ! ! D19 D(2,3,12,13) -9.7687 -DE/DX = 0.0019 ! ! D20 D(2,3,12,14) 172.2733 -DE/DX = -0.0003 ! ! D21 D(4,3,12,13) 168.0 -DE/DX = 0.0026 ! ! D22 D(4,3,12,14) -9.9579 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -0.4324 -DE/DX = -0.0001 ! ! D24 D(3,4,5,10) 179.7532 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.5962 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.2182 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.3353 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.6452 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.8506 -DE/DX = -0.0001 ! ! D30 D(10,5,6,9) 0.169 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.3025 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.9398 -DE/DX = 0.0001 ! ! D33 D(9,6,7,2) -179.717 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01117264 RMS(Int)= 0.00771972 Iteration 2 RMS(Cart)= 0.00024363 RMS(Int)= 0.00771538 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00771538 Iteration 1 RMS(Cart)= 0.00473201 RMS(Int)= 0.00326724 Iteration 2 RMS(Cart)= 0.00200487 RMS(Int)= 0.00364426 Iteration 3 RMS(Cart)= 0.00084930 RMS(Int)= 0.00399446 Iteration 4 RMS(Cart)= 0.00035977 RMS(Int)= 0.00416783 Iteration 5 RMS(Cart)= 0.00015240 RMS(Int)= 0.00424509 Iteration 6 RMS(Cart)= 0.00006456 RMS(Int)= 0.00427846 Iteration 7 RMS(Cart)= 0.00002735 RMS(Int)= 0.00429271 Iteration 8 RMS(Cart)= 0.00001159 RMS(Int)= 0.00429876 Iteration 9 RMS(Cart)= 0.00000491 RMS(Int)= 0.00430133 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00430242 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00430288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000175 -0.241546 0.002596 2 6 0 -0.005003 -0.087613 1.503429 3 6 0 1.182615 0.076170 2.260151 4 6 0 1.118100 0.215239 3.655537 5 6 0 -0.099061 0.183080 4.328134 6 6 0 -1.272258 0.024106 3.589791 7 6 0 -1.218127 -0.103856 2.200014 8 1 0 -2.142010 -0.221824 1.638992 9 1 0 -2.234997 0.002786 4.093862 10 1 0 -0.134708 0.284658 5.408895 11 1 0 2.044136 0.347925 4.211542 12 6 0 2.533247 0.097068 1.657503 13 8 0 2.808141 -0.108964 0.488993 14 1 0 3.335435 0.383614 2.375412 15 1 0 0.536745 0.576875 -0.487204 16 1 0 0.513497 -1.158921 -0.301914 17 1 0 -1.025447 -0.268796 -0.379951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508714 0.000000 3 C 2.568364 1.417706 0.000000 4 C 3.847489 2.446354 1.403783 0.000000 5 C 4.347455 2.839204 2.435299 1.391008 0.000000 6 C 3.815329 2.443629 2.792321 2.398888 1.395283 7 C 2.516150 1.398987 2.408234 2.770979 2.421474 8 H 2.695484 2.145504 3.395257 3.858211 3.401334 9 H 4.668252 3.419266 3.879169 3.388292 2.156295 10 H 5.433513 3.925312 3.419561 2.156064 1.086109 11 H 4.716134 3.423820 2.150348 1.088252 2.152688 12 C 3.044932 2.549620 1.479130 2.451275 3.750829 13 O 2.853209 2.990538 2.411142 3.603935 4.824533 14 H 4.140939 3.484385 2.177714 2.565862 3.955895 15 H 1.094532 2.167407 2.866323 4.198935 4.873069 16 H 1.094606 2.162361 2.921873 4.232644 4.859376 17 H 1.094653 2.149710 3.458999 4.595024 4.819590 6 7 8 9 10 6 C 0.000000 7 C 1.396705 0.000000 8 H 2.150015 1.087300 0.000000 9 H 1.086926 2.152221 2.466877 0.000000 10 H 2.161260 3.409055 4.300924 2.493988 0.000000 11 H 3.389676 3.859108 4.946357 4.294642 2.486970 12 C 4.268598 3.795721 4.686156 5.355453 4.607181 13 O 5.126627 4.374752 5.083229 6.200064 5.746367 14 H 4.778577 4.582938 5.559790 5.841901 4.610174 15 H 4.494433 3.280870 3.512030 5.385006 5.941399 16 H 4.442278 3.220454 3.420085 5.312873 5.925995 17 H 3.988177 2.592403 2.307607 4.642388 5.883066 11 12 13 14 15 11 H 0.000000 12 C 2.612523 0.000000 13 O 3.827508 1.217962 0.000000 14 H 2.245017 1.114005 2.019715 0.000000 15 H 4.939925 2.969176 2.565653 4.008065 0.000000 16 H 4.998472 3.081593 2.644491 4.184593 1.745812 17 H 5.557382 4.116962 3.934082 5.199515 1.779636 16 17 16 H 0.000000 17 H 1.779539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9878340 1.4561863 0.9854682 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4156683676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.006686 0.014250 -0.000617 Rot= 0.999994 -0.001668 -0.000714 -0.002806 Ang= -0.38 deg. 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) = -384.889918710 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130459 0.000280473 0.000006064 2 6 -0.000003283 -0.000471492 -0.000119156 3 6 0.000797869 -0.002343692 0.000357930 4 6 -0.000323447 0.000543751 0.000120122 5 6 0.000081808 0.000350409 -0.000014177 6 6 0.000006405 0.000043728 -0.000096651 7 6 -0.000062060 0.000163463 0.000090922 8 1 0.000004581 0.000006800 0.000000038 9 1 0.000005944 -0.000074035 0.000005840 10 1 -0.000021686 0.000059115 -0.000002488 11 1 0.000014189 -0.000223596 0.000002295 12 6 -0.001132391 0.006712549 -0.001695953 13 8 0.000382136 -0.001504584 0.000533816 14 1 0.000405892 -0.003052386 0.000734343 15 1 -0.000045643 -0.000157692 0.000206266 16 1 0.000080536 -0.000089144 -0.000201199 17 1 -0.000060391 -0.000243668 0.000071986 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712549 RMS 0.001166270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173021 RMS 0.000563482 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.01191 0.01886 0.01991 0.02025 Eigenvalues --- 0.02158 0.02269 0.02371 0.02571 0.02776 Eigenvalues --- 0.04909 0.06190 0.06822 0.11751 0.13889 Eigenvalues --- 0.14518 0.14855 0.15539 0.15635 0.15986 Eigenvalues --- 0.16264 0.18701 0.20899 0.21413 0.22142 Eigenvalues --- 0.23861 0.28022 0.31476 0.32146 0.32737 Eigenvalues --- 0.33727 0.34175 0.34213 0.35190 0.35230 Eigenvalues --- 0.35272 0.35486 0.36715 0.42082 0.44485 Eigenvalues --- 0.47552 0.48181 0.50578 0.886981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.79084451D-04 EMin= 1.89057393D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02125653 RMS(Int)= 0.00066314 Iteration 2 RMS(Cart)= 0.00063163 RMS(Int)= 0.00014611 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014611 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85106 -0.00006 0.00000 -0.00051 -0.00051 2.85055 R2 2.06837 -0.00023 0.00000 -0.00007 -0.00007 2.06829 R3 2.06851 0.00017 0.00000 0.00014 0.00014 2.06864 R4 2.06859 0.00004 0.00000 0.00001 0.00001 2.06860 R5 2.67908 0.00030 0.00000 0.00087 0.00087 2.67995 R6 2.64370 0.00007 0.00000 -0.00002 -0.00002 2.64369 R7 2.65276 0.00020 0.00000 0.00038 0.00037 2.65314 R8 2.79515 -0.00011 0.00000 -0.00091 -0.00091 2.79424 R9 2.62862 -0.00011 0.00000 -0.00029 -0.00029 2.62833 R10 2.05650 -0.00001 0.00000 -0.00000 -0.00000 2.05649 R11 2.63670 -0.00005 0.00000 -0.00010 -0.00010 2.63660 R12 2.05245 0.00000 0.00000 -0.00003 -0.00003 2.05242 R13 2.63939 -0.00011 0.00000 -0.00018 -0.00018 2.63921 R14 2.05399 -0.00000 0.00000 0.00001 0.00001 2.05400 R15 2.05470 -0.00000 0.00000 -0.00004 -0.00004 2.05466 R16 2.30161 -0.00017 0.00000 -0.00008 -0.00008 2.30154 R17 2.10516 -0.00002 0.00000 0.00000 0.00000 2.10517 A1 1.95028 -0.00016 0.00000 -0.00141 -0.00141 1.94887 A2 1.94309 0.00024 0.00000 0.00155 0.00155 1.94464 A3 1.92536 -0.00009 0.00000 -0.00011 -0.00011 1.92526 A4 1.84624 -0.00005 0.00000 -0.00099 -0.00099 1.84525 A5 1.89830 0.00019 0.00000 0.00079 0.00079 1.89910 A6 1.89806 -0.00012 0.00000 0.00017 0.00017 1.89823 A7 2.14133 0.00032 0.00000 0.00027 0.00027 2.14160 A8 2.09083 -0.00028 0.00000 -0.00050 -0.00050 2.09033 A9 2.05102 -0.00004 0.00000 0.00023 0.00023 2.05125 A10 2.09846 -0.00022 0.00000 -0.00104 -0.00106 2.09740 A11 2.15207 0.00031 0.00000 0.00130 0.00130 2.15336 A12 2.03260 -0.00009 0.00000 -0.00034 -0.00035 2.03225 A13 2.11597 0.00016 0.00000 0.00087 0.00086 2.11683 A14 2.07240 -0.00010 0.00000 -0.00053 -0.00053 2.07187 A15 2.09482 -0.00006 0.00000 -0.00034 -0.00033 2.09449 A16 2.07431 -0.00002 0.00000 -0.00013 -0.00014 2.07417 A17 2.10332 0.00003 0.00000 0.00016 0.00017 2.10348 A18 2.10554 -0.00001 0.00000 -0.00002 -0.00001 2.10553 A19 2.09948 0.00002 0.00000 -0.00007 -0.00008 2.09940 A20 2.09623 -0.00001 0.00000 0.00003 0.00003 2.09626 A21 2.08747 -0.00001 0.00000 0.00005 0.00005 2.08752 A22 2.12703 0.00009 0.00000 0.00026 0.00026 2.12729 A23 2.07277 -0.00005 0.00000 -0.00016 -0.00016 2.07262 A24 2.08338 -0.00005 0.00000 -0.00010 -0.00010 2.08328 A25 2.20756 0.00045 0.00000 0.00301 0.00227 2.20982 A26 1.98079 -0.00007 0.00000 0.00019 -0.00056 1.98023 A27 2.09354 -0.00016 0.00000 0.00021 -0.00053 2.09301 D1 -0.94401 -0.00004 0.00000 -0.03438 -0.03438 -0.97839 D2 2.19760 -0.00005 0.00000 -0.03454 -0.03454 2.16306 D3 1.11617 -0.00005 0.00000 -0.03553 -0.03553 1.08063 D4 -2.02542 -0.00007 0.00000 -0.03569 -0.03569 -2.06110 D5 -3.05807 -0.00011 0.00000 -0.03436 -0.03436 -3.09243 D6 0.08353 -0.00012 0.00000 -0.03452 -0.03452 0.04901 D7 3.14135 0.00004 0.00000 0.00611 0.00610 -3.13573 D8 -0.01200 0.00027 0.00000 -0.00270 -0.00271 -0.01471 D9 -0.00025 0.00005 0.00000 0.00626 0.00626 0.00600 D10 3.12959 0.00028 0.00000 -0.00255 -0.00256 3.12703 D11 3.13240 0.00005 0.00000 0.00196 0.00196 3.13436 D12 -0.00688 0.00001 0.00000 0.00166 0.00166 -0.00522 D13 -0.00918 0.00004 0.00000 0.00181 0.00181 -0.00737 D14 3.13472 0.00000 0.00000 0.00151 0.00151 3.13623 D15 0.01124 -0.00013 0.00000 -0.01149 -0.01149 -0.00025 D16 -3.13277 -0.00006 0.00000 -0.00956 -0.00955 3.14086 D17 -3.11938 -0.00036 0.00000 -0.00328 -0.00328 -3.12267 D18 0.01979 -0.00028 0.00000 -0.00134 -0.00134 0.01845 D19 -0.09338 -0.00161 0.00000 0.00851 0.00852 -0.08486 D20 2.99300 0.00295 0.00000 0.08092 0.08092 3.07391 D21 3.03687 -0.00138 0.00000 0.00000 0.00000 3.03687 D22 -0.15994 0.00317 0.00000 0.07241 0.07240 -0.08754 D23 -0.01264 0.00013 0.00000 0.00829 0.00829 -0.00435 D24 3.13383 0.00008 0.00000 0.00535 0.00535 3.13918 D25 3.13140 0.00006 0.00000 0.00633 0.00633 3.13772 D26 -0.00532 0.00000 0.00000 0.00339 0.00339 -0.00193 D27 0.00320 -0.00005 0.00000 -0.00014 -0.00013 0.00307 D28 -3.13452 -0.00008 0.00000 -0.00361 -0.00361 -3.13813 D29 3.13991 0.00000 0.00000 0.00280 0.00280 -3.14047 D30 0.00219 -0.00003 0.00000 -0.00067 -0.00067 0.00152 D31 0.00786 -0.00004 0.00000 -0.00494 -0.00494 0.00291 D32 -3.13606 -0.00000 0.00000 -0.00464 -0.00464 -3.14070 D33 -3.13759 -0.00001 0.00000 -0.00149 -0.00149 -3.13907 D34 0.00169 0.00003 0.00000 -0.00118 -0.00118 0.00050 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.120033 0.001800 NO RMS Displacement 0.021246 0.001200 NO Predicted change in Energy=-2.444359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002318 -0.240761 0.001982 2 6 0 -0.005789 -0.084186 1.502275 3 6 0 1.182319 0.086035 2.257672 4 6 0 1.117791 0.219853 3.653771 5 6 0 -0.099033 0.189831 4.326759 6 6 0 -1.272280 0.028241 3.589162 7 6 0 -1.218252 -0.104203 2.199895 8 1 0 -2.141884 -0.228532 1.639872 9 1 0 -2.234706 0.005126 4.093760 10 1 0 -0.134335 0.292307 5.407429 11 1 0 2.044268 0.348616 4.209961 12 6 0 2.532764 0.108532 1.655852 13 8 0 2.810689 -0.092772 0.487277 14 1 0 3.342482 0.320095 2.391113 15 1 0 0.500651 0.597320 -0.490520 16 1 0 0.545435 -1.137411 -0.305114 17 1 0 -1.027671 -0.308092 -0.375364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508445 0.000000 3 C 2.568716 1.418169 0.000000 4 C 3.847385 2.446182 1.403981 0.000000 5 C 4.347235 2.839276 2.435930 1.390854 0.000000 6 C 3.814842 2.443713 2.793073 2.398609 1.395230 7 C 2.515544 1.398978 2.408791 2.770535 2.421293 8 H 2.694545 2.145383 3.395726 3.857761 3.401122 9 H 4.667618 3.419333 3.879926 3.388058 2.156271 10 H 5.433272 3.925366 3.420102 2.156012 1.086092 11 H 4.716245 3.423685 2.150194 1.088250 2.152346 12 C 3.046955 2.550486 1.478646 2.450760 3.750561 13 O 2.858395 2.993801 2.412024 3.604209 4.825761 14 H 4.148517 3.487749 2.176900 2.560001 3.950661 15 H 1.094493 2.166141 2.877264 4.206958 4.871534 16 H 1.094680 2.163282 2.910381 4.224042 4.861189 17 H 1.094656 2.149396 3.460097 4.595178 4.818740 6 7 8 9 10 6 C 0.000000 7 C 1.396611 0.000000 8 H 2.149855 1.087280 0.000000 9 H 1.086931 2.152174 2.466734 0.000000 10 H 2.161190 3.408867 4.300699 2.493945 0.000000 11 H 3.389324 3.858685 4.945940 4.294311 2.486647 12 C 4.268781 3.796230 4.686811 5.355638 4.606683 13 O 5.129032 4.377849 5.086736 6.202605 5.747117 14 H 4.776664 4.584418 5.562699 5.839798 4.602955 15 H 4.484522 3.268806 3.493364 5.371079 5.939869 16 H 4.452889 3.233138 3.439581 5.327726 5.927844 17 H 3.986279 2.590338 2.304121 4.639839 5.882111 11 12 13 14 15 11 H 0.000000 12 C 2.611464 0.000000 13 O 3.826304 1.217921 0.000000 14 H 2.234811 1.114006 2.019369 0.000000 15 H 4.953699 2.995883 2.601652 4.056682 0.000000 16 H 4.984043 3.057325 2.617352 4.149389 1.745185 17 H 5.558173 4.120208 3.939990 5.210206 1.780112 16 17 16 H 0.000000 17 H 1.779710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9858041 1.4558748 0.9849560 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3712475193 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000964 0.006085 -0.001558 Rot= 0.999999 0.000082 -0.000111 -0.001200 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.890161328 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052981 0.000001448 -0.000058298 2 6 0.000105377 0.000017802 0.000027648 3 6 -0.000023399 -0.000812767 0.000038892 4 6 -0.000057976 0.000919110 -0.000057547 5 6 -0.000010140 0.000025652 -0.000006340 6 6 -0.000005536 0.000001052 -0.000000288 7 6 -0.000018311 0.000021340 0.000022167 8 1 -0.000002114 -0.000005291 -0.000005464 9 1 0.000000036 -0.000006644 -0.000005709 10 1 0.000005184 0.000002290 0.000007597 11 1 -0.000001634 -0.000009617 -0.000002917 12 6 0.000251913 -0.001268219 0.000154883 13 8 -0.000231180 0.001143460 -0.000156811 14 1 -0.000044048 -0.000024781 0.000034318 15 1 -0.000031492 0.000009836 0.000008881 16 1 0.000005457 -0.000000872 0.000000508 17 1 0.000004882 -0.000013798 -0.000001518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268219 RMS 0.000301026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252902 RMS 0.000190104 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.44D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.1905D+00 4.2131D-01 Trust test= 9.93D-01 RLast= 1.40D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.01198 0.01889 0.01994 0.02025 Eigenvalues --- 0.02158 0.02268 0.02372 0.02570 0.02776 Eigenvalues --- 0.04872 0.06186 0.06827 0.11751 0.13889 Eigenvalues --- 0.14520 0.14855 0.15537 0.15636 0.15986 Eigenvalues --- 0.16265 0.18702 0.20903 0.21425 0.22142 Eigenvalues --- 0.23864 0.28034 0.31485 0.32149 0.32743 Eigenvalues --- 0.33724 0.34176 0.34213 0.35190 0.35230 Eigenvalues --- 0.35272 0.35487 0.36725 0.42081 0.44499 Eigenvalues --- 0.47554 0.48190 0.50614 0.886921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.65801265D-07 EMin= 1.89381436D-03 Quartic linear search produced a step of 0.01404. Iteration 1 RMS(Cart)= 0.00286498 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 0.00005 -0.00001 0.00015 0.00014 2.85069 R2 2.06829 -0.00001 -0.00000 0.00012 0.00012 2.06842 R3 2.06864 0.00000 0.00000 -0.00017 -0.00016 2.06848 R4 2.06860 -0.00000 0.00000 -0.00001 -0.00001 2.06859 R5 2.67995 -0.00011 0.00001 -0.00014 -0.00012 2.67983 R6 2.64369 0.00002 -0.00000 0.00005 0.00005 2.64374 R7 2.65314 0.00002 0.00001 -0.00001 0.00000 2.65314 R8 2.79424 -0.00004 -0.00001 0.00002 0.00000 2.79424 R9 2.62833 0.00001 -0.00000 0.00002 0.00002 2.62835 R10 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R11 2.63660 0.00002 -0.00000 0.00001 0.00001 2.63661 R12 2.05242 0.00001 -0.00000 0.00002 0.00002 2.05244 R13 2.63921 0.00001 -0.00000 -0.00000 -0.00000 2.63921 R14 2.05400 -0.00000 0.00000 -0.00001 -0.00001 2.05399 R15 2.05466 0.00000 -0.00000 0.00001 0.00001 2.05467 R16 2.30154 -0.00009 -0.00000 -0.00011 -0.00011 2.30143 R17 2.10517 -0.00001 0.00000 -0.00003 -0.00003 2.10513 A1 1.94887 -0.00001 -0.00002 -0.00026 -0.00028 1.94859 A2 1.94464 0.00000 0.00002 0.00025 0.00028 1.94491 A3 1.92526 0.00000 -0.00000 -0.00007 -0.00007 1.92518 A4 1.84525 0.00001 -0.00001 0.00019 0.00017 1.84542 A5 1.89910 -0.00001 0.00001 -0.00041 -0.00040 1.89870 A6 1.89823 -0.00000 0.00000 0.00030 0.00030 1.89853 A7 2.14160 -0.00004 0.00000 0.00001 0.00001 2.14162 A8 2.09033 0.00004 -0.00001 0.00006 0.00005 2.09039 A9 2.05125 -0.00001 0.00000 -0.00007 -0.00007 2.05118 A10 2.09740 0.00005 -0.00001 0.00013 0.00011 2.09752 A11 2.15336 -0.00016 0.00002 -0.00044 -0.00042 2.15295 A12 2.03225 0.00011 -0.00000 0.00032 0.00031 2.03256 A13 2.11683 -0.00003 0.00001 -0.00007 -0.00006 2.11678 A14 2.07187 0.00001 -0.00001 0.00000 -0.00001 2.07186 A15 2.09449 0.00002 -0.00000 0.00007 0.00006 2.09455 A16 2.07417 -0.00001 -0.00000 -0.00001 -0.00001 2.07416 A17 2.10348 -0.00000 0.00000 -0.00002 -0.00002 2.10347 A18 2.10553 0.00001 -0.00000 0.00003 0.00003 2.10556 A19 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A20 2.09626 0.00000 0.00000 0.00002 0.00002 2.09628 A21 2.08752 -0.00001 0.00000 -0.00002 -0.00002 2.08750 A22 2.12729 -0.00001 0.00000 0.00002 0.00002 2.12731 A23 2.07262 -0.00000 -0.00000 -0.00003 -0.00003 2.07259 A24 2.08328 0.00001 -0.00000 0.00001 0.00001 2.08329 A25 2.20982 -0.00010 0.00003 -0.00028 -0.00026 2.20956 A26 1.98023 0.00000 -0.00001 -0.00017 -0.00019 1.98005 A27 2.09301 0.00011 -0.00001 0.00046 0.00044 2.09345 D1 -0.97839 -0.00003 -0.00048 -0.00750 -0.00798 -0.98637 D2 2.16306 -0.00002 -0.00048 -0.00780 -0.00828 2.15478 D3 1.08063 -0.00002 -0.00050 -0.00726 -0.00776 1.07287 D4 -2.06110 -0.00001 -0.00050 -0.00756 -0.00806 -2.06917 D5 -3.09243 -0.00002 -0.00048 -0.00676 -0.00724 -3.09968 D6 0.04901 -0.00001 -0.00048 -0.00706 -0.00754 0.04147 D7 -3.13573 -0.00015 0.00009 -0.00021 -0.00013 -3.13586 D8 -0.01471 0.00021 -0.00004 0.00038 0.00034 -0.01436 D9 0.00600 -0.00016 0.00009 0.00008 0.00017 0.00617 D10 3.12703 0.00020 -0.00004 0.00067 0.00064 3.12767 D11 3.13436 0.00006 0.00003 0.00044 0.00047 3.13483 D12 -0.00522 0.00003 0.00002 0.00056 0.00059 -0.00464 D13 -0.00737 0.00007 0.00003 0.00016 0.00018 -0.00718 D14 3.13623 0.00004 0.00002 0.00028 0.00030 3.13654 D15 -0.00025 0.00015 -0.00016 -0.00032 -0.00048 -0.00074 D16 3.14086 0.00013 -0.00013 -0.00020 -0.00033 3.14053 D17 -3.12267 -0.00018 -0.00005 -0.00087 -0.00092 -3.12358 D18 0.01845 -0.00020 -0.00002 -0.00074 -0.00076 0.01769 D19 -0.08486 0.00091 0.00012 -0.00057 -0.00045 -0.08531 D20 3.07391 -0.00015 0.00114 -0.00089 0.00024 3.07416 D21 3.03687 0.00125 0.00000 0.00000 0.00000 3.03687 D22 -0.08754 0.00020 0.00102 -0.00032 0.00070 -0.08684 D23 -0.00435 -0.00005 0.00012 0.00032 0.00044 -0.00391 D24 3.13918 -0.00004 0.00008 0.00013 0.00020 3.13938 D25 3.13772 -0.00003 0.00009 0.00019 0.00028 3.13801 D26 -0.00193 -0.00002 0.00005 0.00000 0.00005 -0.00188 D27 0.00307 -0.00004 -0.00000 -0.00008 -0.00009 0.00298 D28 -3.13813 0.00000 -0.00005 -0.00024 -0.00029 -3.13843 D29 -3.14047 -0.00005 0.00004 0.00011 0.00015 -3.14032 D30 0.00152 -0.00001 -0.00001 -0.00005 -0.00006 0.00146 D31 0.00291 0.00003 -0.00007 -0.00016 -0.00023 0.00269 D32 -3.14070 0.00006 -0.00007 -0.00028 -0.00035 -3.14105 D33 -3.13907 -0.00001 -0.00002 -0.00000 -0.00002 -3.13909 D34 0.00050 0.00001 -0.00002 -0.00012 -0.00014 0.00036 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012987 0.001800 NO RMS Displacement 0.002865 0.001200 NO Predicted change in Energy=-5.273585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002041 -0.240719 0.001981 2 6 0 -0.005643 -0.084332 1.502368 3 6 0 1.182370 0.085295 2.257924 4 6 0 1.117841 0.219121 3.654022 5 6 0 -0.099119 0.190243 4.326832 6 6 0 -1.272369 0.029283 3.589091 7 6 0 -1.218221 -0.103572 2.199869 8 1 0 -2.141827 -0.227726 1.639754 9 1 0 -2.234883 0.006784 4.093540 10 1 0 -0.134478 0.292897 5.407493 11 1 0 2.044381 0.347108 4.210283 12 6 0 2.532635 0.107657 1.655690 13 8 0 2.809861 -0.093733 0.487026 14 1 0 3.342510 0.318476 2.390963 15 1 0 0.494343 0.601355 -0.490536 16 1 0 0.551941 -1.133173 -0.305854 17 1 0 -1.027171 -0.314965 -0.374664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508520 0.000000 3 C 2.568735 1.418103 0.000000 4 C 3.847466 2.446205 1.403981 0.000000 5 C 4.347354 2.839317 2.435900 1.390863 0.000000 6 C 3.814969 2.443750 2.793006 2.398616 1.395236 7 C 2.515674 1.399007 2.408709 2.770537 2.421298 8 H 2.694653 2.145394 3.395645 3.857769 3.401138 9 H 4.667730 3.419354 3.879854 3.388071 2.156286 10 H 5.433401 3.925417 3.420084 2.156017 1.086102 11 H 4.716269 3.423674 2.150189 1.088248 2.152390 12 C 3.046424 2.550142 1.478648 2.450999 3.750726 13 O 2.857213 2.993004 2.411816 3.604257 4.825652 14 H 4.148007 3.487404 2.176758 2.560144 3.950803 15 H 1.094559 2.166061 2.879885 4.208589 4.871165 16 H 1.094593 2.163478 2.907760 4.222507 4.861799 17 H 1.094652 2.149409 3.460173 4.595284 4.818773 6 7 8 9 10 6 C 0.000000 7 C 1.396610 0.000000 8 H 2.149866 1.087286 0.000000 9 H 1.086926 2.152155 2.466723 0.000000 10 H 2.161221 3.408891 4.300739 2.494000 0.000000 11 H 3.389354 3.858685 4.945947 4.294363 2.486700 12 C 4.268751 3.796006 4.686505 5.355606 4.606933 13 O 5.128600 4.377141 5.085858 6.202136 5.747139 14 H 4.776636 4.584202 5.562428 5.839797 4.603211 15 H 4.482398 3.266202 3.489256 5.368049 5.939471 16 H 4.455335 3.236078 3.444069 5.331094 5.928507 17 H 3.986223 2.590252 2.303899 4.639713 5.882154 11 12 13 14 15 11 H 0.000000 12 C 2.611833 0.000000 13 O 3.826610 1.217862 0.000000 14 H 2.235147 1.113988 2.019556 0.000000 15 H 4.956305 3.000776 2.607757 4.061418 0.000000 16 H 4.981376 3.051305 2.609080 4.143355 1.745283 17 H 5.558283 4.119849 3.938815 5.209995 1.779908 16 17 16 H 0.000000 17 H 1.779830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9863659 1.4559334 0.9850399 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3824558882 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000206 -0.000091 0.000027 Rot= 1.000000 0.000019 -0.000009 0.000146 Ang= 0.02 deg. 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) = -384.890161830 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009524 -0.000014031 -0.000014138 2 6 0.000037691 0.000001972 0.000014997 3 6 -0.000004282 -0.000750991 0.000006702 4 6 -0.000059267 0.000939997 -0.000075168 5 6 0.000004585 0.000000230 -0.000000854 6 6 -0.000001656 -0.000000960 -0.000005894 7 6 -0.000013854 -0.000001842 -0.000000918 8 1 -0.000001777 -0.000000640 -0.000000578 9 1 -0.000001497 -0.000000416 -0.000002729 10 1 0.000002740 -0.000000160 0.000001023 11 1 -0.000001739 0.000001254 -0.000000065 12 6 0.000176330 -0.001373346 0.000291841 13 8 -0.000138372 0.001189678 -0.000222040 14 1 0.000001440 -0.000001330 0.000003690 15 1 -0.000001487 0.000001782 0.000002423 16 1 -0.000004977 0.000003764 0.000002952 17 1 -0.000003402 0.000005038 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373346 RMS 0.000311400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296813 RMS 0.000193450 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 30 out of 61 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 DE= -5.02D-07 DEPred=-5.27D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.93D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00214 0.01202 0.01889 0.01991 0.02026 Eigenvalues --- 0.02158 0.02268 0.02373 0.02568 0.02777 Eigenvalues --- 0.04826 0.06188 0.06801 0.11752 0.13893 Eigenvalues --- 0.14477 0.14855 0.15516 0.15641 0.15987 Eigenvalues --- 0.16265 0.18497 0.20874 0.21193 0.22142 Eigenvalues --- 0.23781 0.28031 0.31398 0.32151 0.32602 Eigenvalues --- 0.33732 0.34155 0.34190 0.35188 0.35223 Eigenvalues --- 0.35271 0.35467 0.36472 0.42083 0.44308 Eigenvalues --- 0.47561 0.48109 0.50056 0.884021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.18181929D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89514 0.10486 Iteration 1 RMS(Cart)= 0.00030611 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85069 0.00001 -0.00001 0.00004 0.00003 2.85072 R2 2.06842 -0.00000 -0.00001 -0.00001 -0.00002 2.06839 R3 2.06848 -0.00001 0.00002 -0.00002 -0.00000 2.06848 R4 2.06859 0.00000 0.00000 0.00001 0.00001 2.06861 R5 2.67983 -0.00002 0.00001 -0.00006 -0.00005 2.67978 R6 2.64374 0.00001 -0.00001 0.00004 0.00003 2.64377 R7 2.65314 0.00001 -0.00000 0.00003 0.00003 2.65317 R8 2.79424 0.00000 -0.00000 0.00001 0.00001 2.79425 R9 2.62835 -0.00000 -0.00000 -0.00001 -0.00002 2.62833 R10 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R11 2.63661 0.00001 -0.00000 0.00003 0.00003 2.63664 R12 2.05244 0.00000 -0.00000 0.00001 0.00000 2.05244 R13 2.63921 -0.00000 0.00000 -0.00001 -0.00001 2.63920 R14 2.05399 -0.00000 0.00000 -0.00000 0.00000 2.05399 R15 2.05467 0.00000 -0.00000 0.00001 0.00000 2.05468 R16 2.30143 -0.00001 0.00001 -0.00002 -0.00001 2.30142 R17 2.10513 0.00000 0.00000 -0.00000 0.00000 2.10513 A1 1.94859 -0.00000 0.00003 -0.00001 0.00002 1.94861 A2 1.94491 0.00000 -0.00003 0.00003 0.00001 1.94492 A3 1.92518 -0.00000 0.00001 -0.00004 -0.00003 1.92516 A4 1.84542 0.00000 -0.00002 0.00005 0.00003 1.84546 A5 1.89870 -0.00000 0.00004 -0.00004 0.00001 1.89870 A6 1.89853 0.00000 -0.00003 0.00000 -0.00003 1.89850 A7 2.14162 0.00001 -0.00000 0.00005 0.00005 2.14167 A8 2.09039 -0.00001 -0.00001 -0.00005 -0.00006 2.09033 A9 2.05118 0.00000 0.00001 0.00000 0.00001 2.05119 A10 2.09752 0.00001 -0.00001 0.00003 0.00002 2.09753 A11 2.15295 -0.00002 0.00004 -0.00014 -0.00009 2.15285 A12 2.03256 0.00001 -0.00003 0.00010 0.00007 2.03263 A13 2.11678 -0.00001 0.00001 -0.00003 -0.00002 2.11675 A14 2.07186 0.00000 0.00000 0.00002 0.00002 2.07188 A15 2.09455 0.00000 -0.00001 0.00001 0.00000 2.09455 A16 2.07416 -0.00000 0.00000 0.00000 0.00001 2.07416 A17 2.10347 -0.00000 0.00000 -0.00003 -0.00002 2.10344 A18 2.10556 0.00000 -0.00000 0.00002 0.00002 2.10558 A19 2.09940 0.00000 -0.00000 0.00001 0.00001 2.09941 A20 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09629 A21 2.08750 -0.00000 0.00000 -0.00001 -0.00001 2.08749 A22 2.12731 -0.00001 -0.00000 -0.00002 -0.00002 2.12729 A23 2.07259 0.00000 0.00000 0.00001 0.00001 2.07260 A24 2.08329 0.00000 -0.00000 0.00001 0.00001 2.08330 A25 2.20956 -0.00001 0.00003 -0.00011 -0.00009 2.20947 A26 1.98005 0.00001 0.00002 0.00003 0.00005 1.98009 A27 2.09345 0.00002 -0.00005 0.00008 0.00004 2.09348 D1 -0.98637 -0.00001 0.00084 -0.00002 0.00081 -0.98555 D2 2.15478 0.00000 0.00087 -0.00005 0.00081 2.15559 D3 1.07287 -0.00000 0.00081 0.00006 0.00087 1.07374 D4 -2.06917 0.00001 0.00085 0.00002 0.00087 -2.06830 D5 -3.09968 -0.00000 0.00076 0.00006 0.00082 -3.09886 D6 0.04147 0.00001 0.00079 0.00003 0.00082 0.04229 D7 -3.13586 -0.00015 0.00001 -0.00000 0.00001 -3.13584 D8 -0.01436 0.00021 -0.00004 -0.00000 -0.00004 -0.01440 D9 0.00617 -0.00016 -0.00002 0.00003 0.00001 0.00618 D10 3.12767 0.00020 -0.00007 0.00003 -0.00004 3.12763 D11 3.13483 0.00005 -0.00005 0.00004 -0.00001 3.13482 D12 -0.00464 0.00003 -0.00006 0.00005 -0.00001 -0.00465 D13 -0.00718 0.00006 -0.00002 0.00001 -0.00001 -0.00720 D14 3.13654 0.00004 -0.00003 0.00002 -0.00001 3.13652 D15 -0.00074 0.00016 0.00005 -0.00006 -0.00001 -0.00075 D16 3.14053 0.00014 0.00003 -0.00003 0.00000 3.14053 D17 -3.12358 -0.00017 0.00010 -0.00006 0.00004 -3.12354 D18 0.01769 -0.00019 0.00008 -0.00003 0.00005 0.01774 D19 -0.08531 0.00095 0.00005 0.00001 0.00005 -0.08526 D20 3.07416 -0.00017 -0.00003 0.00014 0.00011 3.07427 D21 3.03687 0.00130 -0.00000 0.00000 0.00000 3.03687 D22 -0.08684 0.00017 -0.00007 0.00013 0.00006 -0.08678 D23 -0.00391 -0.00006 -0.00005 0.00005 0.00001 -0.00391 D24 3.13938 -0.00004 -0.00002 0.00002 -0.00000 3.13938 D25 3.13801 -0.00004 -0.00003 0.00002 -0.00001 3.13800 D26 -0.00188 -0.00002 -0.00001 -0.00001 -0.00001 -0.00190 D27 0.00298 -0.00003 0.00001 -0.00001 -0.00000 0.00298 D28 -3.13843 0.00001 0.00003 -0.00003 0.00000 -3.13842 D29 -3.14032 -0.00005 -0.00002 0.00002 0.00000 -3.14031 D30 0.00146 -0.00001 0.00001 0.00000 0.00001 0.00147 D31 0.00269 0.00003 0.00002 -0.00002 0.00001 0.00269 D32 -3.14105 0.00006 0.00004 -0.00003 0.00001 -3.14104 D33 -3.13909 -0.00001 0.00000 -0.00000 -0.00000 -3.13909 D34 0.00036 0.00001 0.00001 -0.00001 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-9.934977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4181 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4786 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2179 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.646 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.4352 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.305 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.735 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7873 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7778 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7055 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.7703 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5241 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1788 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.3547 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4572 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2823 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.709 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0087 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8406 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.5197 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6396 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.287 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1082 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6049 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8858 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7504 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3637 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.5984 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.4483 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9456 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -56.5148 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 123.4598 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.471 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.5545 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -177.5984 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 2.3761 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6714 -DE/DX = -0.0001 ! ! D8 D(1,2,3,12) -0.8229 -DE/DX = 0.0002 ! ! D9 D(7,2,3,4) 0.3535 -DE/DX = -0.0002 ! ! D10 D(7,2,3,12) 179.2021 -DE/DX = 0.0002 ! ! D11 D(1,2,7,6) 179.6125 -DE/DX = 0.0001 ! ! D12 D(1,2,7,8) -0.2656 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.4117 -DE/DX = 0.0001 ! ! D14 D(3,2,7,8) 179.7102 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0423 -DE/DX = 0.0002 ! ! D16 D(2,3,4,11) 179.9392 -DE/DX = 0.0001 ! ! D17 D(12,3,4,5) -178.968 -DE/DX = -0.0002 ! ! D18 D(12,3,4,11) 1.0135 -DE/DX = -0.0002 ! ! D19 D(2,3,12,13) -4.8882 -DE/DX = 0.001 ! ! D20 D(2,3,12,14) 176.1362 -DE/DX = -0.0002 ! ! D21 D(4,3,12,13) 174.0 -DE/DX = 0.0013 ! ! D22 D(4,3,12,14) -4.9756 -DE/DX = 0.0002 ! ! D23 D(3,4,5,6) -0.2242 -DE/DX = -0.0001 ! ! D24 D(3,4,5,10) 179.8735 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.7946 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.1078 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.1708 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.8186 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.927 -DE/DX = -0.0001 ! ! D30 D(10,5,6,9) 0.0837 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.1539 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.9687 -DE/DX = 0.0001 ! ! D33 D(9,6,7,2) -179.8567 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01116432 RMS(Int)= 0.00771938 Iteration 2 RMS(Cart)= 0.00024377 RMS(Int)= 0.00771504 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00771504 Iteration 1 RMS(Cart)= 0.00472816 RMS(Int)= 0.00326716 Iteration 2 RMS(Cart)= 0.00200350 RMS(Int)= 0.00364416 Iteration 3 RMS(Cart)= 0.00084884 RMS(Int)= 0.00399441 Iteration 4 RMS(Cart)= 0.00035963 RMS(Int)= 0.00416783 Iteration 5 RMS(Cart)= 0.00015237 RMS(Int)= 0.00424513 Iteration 6 RMS(Cart)= 0.00006455 RMS(Int)= 0.00427852 Iteration 7 RMS(Cart)= 0.00002735 RMS(Int)= 0.00429277 Iteration 8 RMS(Cart)= 0.00001159 RMS(Int)= 0.00429884 Iteration 9 RMS(Cart)= 0.00000491 RMS(Int)= 0.00430141 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00430250 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00430296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000893 -0.249868 0.003126 2 6 0 -0.004595 -0.094579 1.503642 3 6 0 1.184119 0.062761 2.260685 4 6 0 1.118460 0.210438 3.655341 5 6 0 -0.099398 0.192073 4.326895 6 6 0 -1.272741 0.033882 3.588648 7 6 0 -1.218036 -0.103444 2.199880 8 1 0 -2.142000 -0.221097 1.638946 9 1 0 -2.235990 0.020340 4.092021 10 1 0 -0.135476 0.302146 5.406806 11 1 0 2.044896 0.339034 4.211630 12 6 0 2.533899 0.093013 1.657695 13 8 0 2.802575 -0.017089 0.474694 14 1 0 3.342768 0.306023 2.393445 15 1 0 0.504635 0.587439 -0.488199 16 1 0 0.544229 -1.147744 -0.304769 17 1 0 -1.026322 -0.313329 -0.374704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508535 0.000000 3 C 2.568767 1.418066 0.000000 4 C 3.847533 2.446241 1.403989 0.000000 5 C 4.347413 2.839351 2.435849 1.390863 0.000000 6 C 3.814982 2.443757 2.792935 2.398638 1.395266 7 C 2.515672 1.399022 2.408665 2.770577 2.421337 8 H 2.694639 2.145417 3.395615 3.857807 3.401177 9 H 4.667734 3.419362 3.879786 3.388091 2.156313 10 H 5.433470 3.925457 3.420046 2.156014 1.086106 11 H 4.716308 3.423687 2.150221 1.088246 2.152413 12 C 3.046364 2.550073 1.478654 2.451091 3.750826 13 O 2.852367 2.990810 2.411543 3.606179 4.827489 14 H 4.147615 3.486699 2.176366 2.559114 3.949648 15 H 1.094550 2.166078 2.879817 4.205690 4.868911 16 H 1.094595 2.163496 2.907978 4.225739 4.864327 17 H 1.094663 2.149410 3.460169 4.595180 4.818678 6 7 8 9 10 6 C 0.000000 7 C 1.396613 0.000000 8 H 2.149876 1.087290 0.000000 9 H 1.086929 2.152150 2.466719 0.000000 10 H 2.161258 3.408931 4.300778 2.494040 0.000000 11 H 3.389387 3.858711 4.945963 4.294399 2.486731 12 C 4.268792 3.795994 4.686475 5.355657 4.607075 13 O 5.129085 4.375961 5.083889 6.202709 5.749764 14 H 4.775511 4.583237 5.561458 5.838606 4.602015 15 H 4.481760 3.266601 3.490437 5.367591 5.936516 16 H 4.456043 3.235646 3.442750 5.331585 5.931802 17 H 3.986156 2.590229 2.303916 4.639640 5.882030 11 12 13 14 15 11 H 0.000000 12 C 2.611941 0.000000 13 O 3.829568 1.218113 0.000000 14 H 2.234135 1.113989 2.019360 0.000000 15 H 4.952019 2.994533 2.563815 4.054388 0.000000 16 H 4.986018 3.057700 2.643119 4.150376 1.745301 17 H 5.558095 4.119579 3.933153 5.209145 1.779914 16 17 16 H 0.000000 17 H 1.779823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9893836 1.4557874 0.9849051 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.4044210280 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.005080 0.014334 -0.000173 Rot= 0.999994 -0.001675 -0.000550 -0.002871 Ang= -0.39 deg. 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) = -384.890037416 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077362 0.000291138 -0.000033273 2 6 0.000032048 -0.000456922 -0.000029516 3 6 0.000297323 -0.001630196 0.000252777 4 6 -0.000069331 -0.000406598 0.000114191 5 6 0.000026339 0.000349422 -0.000028459 6 6 -0.000006285 0.000044773 -0.000035115 7 6 -0.000032519 0.000157077 0.000016367 8 1 0.000004105 0.000006886 -0.000001215 9 1 0.000005505 -0.000073426 0.000005682 10 1 -0.000008197 0.000061761 -0.000006346 11 1 0.000014855 -0.000223107 0.000018467 12 6 -0.000942258 0.008231996 -0.001404854 13 8 0.000374935 -0.002748249 0.000574628 14 1 0.000380536 -0.003098792 0.000480619 15 1 -0.000059158 -0.000128477 0.000221135 16 1 0.000075661 -0.000123291 -0.000191846 17 1 -0.000016196 -0.000253993 0.000046756 ------------------------------------------------------------------- Cartesian Forces: Max 0.008231996 RMS 0.001345515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003116054 RMS 0.000652790 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.01205 0.01890 0.01991 0.02027 Eigenvalues --- 0.02158 0.02268 0.02373 0.02568 0.02776 Eigenvalues --- 0.04841 0.06189 0.06801 0.11752 0.13893 Eigenvalues --- 0.14475 0.14855 0.15515 0.15640 0.15986 Eigenvalues --- 0.16265 0.18484 0.20865 0.21186 0.22142 Eigenvalues --- 0.23780 0.28024 0.31398 0.32150 0.32602 Eigenvalues --- 0.33732 0.34155 0.34190 0.35188 0.35223 Eigenvalues --- 0.35271 0.35467 0.36465 0.42082 0.44308 Eigenvalues --- 0.47561 0.48108 0.50049 0.884021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.78400729D-04 EMin= 2.14131897D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02051170 RMS(Int)= 0.00064796 Iteration 2 RMS(Cart)= 0.00061601 RMS(Int)= 0.00014752 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014752 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85072 -0.00002 0.00000 0.00002 0.00002 2.85074 R2 2.06840 -0.00023 0.00000 -0.00019 -0.00019 2.06821 R3 2.06849 0.00019 0.00000 0.00008 0.00008 2.06857 R4 2.06861 0.00001 0.00000 0.00009 0.00009 2.06870 R5 2.67976 0.00014 0.00000 -0.00000 -0.00000 2.67975 R6 2.64377 0.00003 0.00000 0.00020 0.00020 2.64397 R7 2.65315 0.00008 0.00000 0.00028 0.00028 2.65343 R8 2.79425 0.00002 0.00000 -0.00021 -0.00021 2.79404 R9 2.62835 -0.00005 0.00000 -0.00020 -0.00020 2.62815 R10 2.05649 -0.00000 0.00000 -0.00004 -0.00004 2.05645 R11 2.63667 -0.00001 0.00000 0.00017 0.00017 2.63684 R12 2.05244 0.00000 0.00000 0.00002 0.00002 2.05246 R13 2.63922 -0.00003 0.00000 -0.00009 -0.00009 2.63912 R14 2.05400 -0.00000 0.00000 0.00001 0.00001 2.05401 R15 2.05468 -0.00000 0.00000 0.00002 0.00002 2.05470 R16 2.30190 -0.00023 0.00000 -0.00038 -0.00038 2.30152 R17 2.10513 0.00000 0.00000 0.00003 0.00003 2.10516 A1 1.94860 -0.00019 0.00000 -0.00160 -0.00160 1.94701 A2 1.94492 0.00021 0.00000 0.00162 0.00162 1.94653 A3 1.92516 -0.00004 0.00000 -0.00006 -0.00006 1.92509 A4 1.84546 -0.00002 0.00000 -0.00016 -0.00016 1.84530 A5 1.89870 0.00018 0.00000 0.00037 0.00037 1.89907 A6 1.89850 -0.00014 0.00000 -0.00016 -0.00016 1.89835 A7 2.14169 0.00017 0.00000 0.00020 0.00020 2.14189 A8 2.09035 -0.00014 0.00000 -0.00035 -0.00035 2.09000 A9 2.05115 -0.00003 0.00000 0.00016 0.00015 2.05130 A10 2.09760 -0.00008 0.00000 -0.00013 -0.00015 2.09745 A11 2.15288 0.00018 0.00000 -0.00024 -0.00025 2.15264 A12 2.03267 -0.00010 0.00000 0.00043 0.00043 2.03310 A13 2.11669 0.00006 0.00000 0.00011 0.00010 2.11679 A14 2.07191 -0.00004 0.00000 -0.00002 -0.00002 2.07189 A15 2.09459 -0.00003 0.00000 -0.00009 -0.00008 2.09450 A16 2.07415 -0.00001 0.00000 0.00002 0.00001 2.07416 A17 2.10346 0.00001 0.00000 -0.00021 -0.00021 2.10325 A18 2.10557 0.00000 0.00000 0.00020 0.00021 2.10578 A19 2.09942 0.00001 0.00000 0.00008 0.00007 2.09949 A20 2.09628 -0.00000 0.00000 0.00008 0.00008 2.09636 A21 2.08748 -0.00000 0.00000 -0.00015 -0.00015 2.08733 A22 2.12729 0.00004 0.00000 -0.00012 -0.00012 2.12718 A23 2.07260 -0.00002 0.00000 0.00009 0.00009 2.07268 A24 2.08330 -0.00002 0.00000 0.00003 0.00003 2.08333 A25 2.20873 0.00041 0.00000 0.00199 0.00124 2.20996 A26 1.97947 0.00007 0.00000 0.00124 0.00049 1.97996 A27 2.09273 -0.00013 0.00000 0.00128 0.00053 2.09326 D1 -0.98599 -0.00004 0.00000 -0.03233 -0.03233 -1.01832 D2 2.15603 -0.00006 0.00000 -0.03263 -0.03263 2.12340 D3 1.07330 -0.00005 0.00000 -0.03252 -0.03252 1.04078 D4 -2.06786 -0.00007 0.00000 -0.03282 -0.03282 -2.10068 D5 -3.09930 -0.00011 0.00000 -0.03168 -0.03168 -3.13098 D6 0.04272 -0.00013 0.00000 -0.03198 -0.03198 0.01074 D7 3.13548 0.00019 0.00000 0.00585 0.00585 3.14133 D8 0.00257 0.00006 0.00000 -0.00244 -0.00244 0.00013 D9 -0.00653 0.00021 0.00000 0.00614 0.00614 -0.00039 D10 -3.13944 0.00008 0.00000 -0.00215 -0.00214 -3.14158 D11 3.13910 -0.00001 0.00000 0.00239 0.00239 3.14150 D12 -0.00228 -0.00002 0.00000 0.00201 0.00201 -0.00028 D13 -0.00208 -0.00002 0.00000 0.00211 0.00211 0.00002 D14 3.13971 -0.00004 0.00000 0.00172 0.00172 3.14143 D15 0.01227 -0.00030 0.00000 -0.01173 -0.01173 0.00054 D16 -3.13157 -0.00020 0.00000 -0.00959 -0.00959 -3.14116 D17 -3.13742 -0.00018 0.00000 -0.00400 -0.00400 -3.14142 D18 0.00192 -0.00008 0.00000 -0.00186 -0.00186 0.00006 D19 -0.00839 -0.00254 0.00000 0.00800 0.00800 -0.00038 D20 3.06036 0.00312 0.00000 0.08078 0.08078 3.14114 D21 3.14159 -0.00267 0.00000 0.00000 0.00000 3.14159 D22 -0.07285 0.00299 0.00000 0.07277 0.07277 -0.00007 D23 -0.00901 0.00020 0.00000 0.00870 0.00870 -0.00030 D24 3.13588 0.00013 0.00000 0.00541 0.00541 3.14130 D25 3.13486 0.00010 0.00000 0.00653 0.00653 3.14140 D26 -0.00344 0.00002 0.00000 0.00325 0.00325 -0.00019 D27 0.00029 -0.00002 0.00000 -0.00036 -0.00036 -0.00006 D28 -3.13758 -0.00009 0.00000 -0.00392 -0.00392 -3.14150 D29 3.13859 0.00006 0.00000 0.00293 0.00293 3.14152 D30 0.00071 -0.00002 0.00000 -0.00062 -0.00062 0.00009 D31 0.00528 -0.00007 0.00000 -0.00507 -0.00507 0.00020 D32 -3.13652 -0.00006 0.00000 -0.00468 -0.00468 -3.14120 D33 -3.14002 0.00000 0.00000 -0.00153 -0.00153 -3.14155 D34 0.00137 0.00002 0.00000 -0.00114 -0.00114 0.00023 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.121085 0.001800 NO RMS Displacement 0.020516 0.001200 NO Predicted change in Energy=-2.438806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001384 -0.248991 0.002967 2 6 0 -0.004820 -0.091320 1.503249 3 6 0 1.183502 0.072642 2.259499 4 6 0 1.118064 0.215188 3.654847 5 6 0 -0.099870 0.199060 4.326102 6 6 0 -1.273067 0.037816 3.588117 7 6 0 -1.218117 -0.104283 2.199888 8 1 0 -2.141645 -0.228663 1.639667 9 1 0 -2.236228 0.022275 4.091612 10 1 0 -0.135803 0.310142 5.405923 11 1 0 2.044709 0.339984 4.211613 12 6 0 2.532824 0.105062 1.655872 13 8 0 2.802217 -0.000562 0.472835 14 1 0 3.348857 0.241947 2.401766 15 1 0 0.471375 0.606096 -0.490128 16 1 0 0.574909 -1.126368 -0.307403 17 1 0 -1.025393 -0.350027 -0.370643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508548 0.000000 3 C 2.568918 1.418065 0.000000 4 C 3.847707 2.446260 1.404135 0.000000 5 C 4.347407 2.839341 2.435954 1.390757 0.000000 6 C 3.814805 2.443727 2.793057 2.398629 1.395354 7 C 2.515520 1.399129 2.408865 2.770687 2.421422 8 H 2.694424 2.145575 3.395818 3.857934 3.401283 9 H 4.667455 3.419314 3.879913 3.388104 2.156447 10 H 5.433473 3.925454 3.420081 2.155798 1.086114 11 H 4.716576 3.423716 2.150325 1.088225 2.152251 12 C 3.046253 2.549803 1.478542 2.451443 3.751005 13 O 2.853536 2.991563 2.412005 3.606677 4.828004 14 H 4.149623 3.487915 2.176618 2.558782 3.949509 15 H 1.094449 2.164879 2.890008 4.213292 4.867039 16 H 1.094638 2.164687 2.897758 4.218319 4.866360 17 H 1.094709 2.149411 3.460566 4.595481 4.818454 6 7 8 9 10 6 C 0.000000 7 C 1.396564 0.000000 8 H 2.149859 1.087300 0.000000 9 H 1.086935 2.152020 2.466567 0.000000 10 H 2.161469 3.409078 4.300976 2.494406 0.000000 11 H 3.389349 3.858814 4.946092 4.294386 2.486342 12 C 4.268828 3.795963 4.686394 5.355701 4.607223 13 O 5.129756 4.376820 5.084811 6.203386 5.750118 14 H 4.776116 4.584527 5.563082 5.839264 4.601354 15 H 4.471923 3.255028 3.472855 5.353905 5.934616 16 H 4.466029 3.247477 3.460726 5.345391 5.933866 17 H 3.985416 2.589432 2.302628 4.638583 5.881828 11 12 13 14 15 11 H 0.000000 12 C 2.612519 0.000000 13 O 3.829916 1.217911 0.000000 14 H 2.232926 1.114004 2.019506 0.000000 15 H 4.965134 3.017602 2.593868 4.095797 0.000000 16 H 4.973129 3.033859 2.614787 4.111773 1.745147 17 H 5.558661 4.120045 3.934994 5.212557 1.780102 16 17 16 H 0.000000 17 H 1.779795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9890272 1.4555956 0.9847486 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3897352249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001597 0.006047 -0.000895 Rot= 0.999999 0.000083 -0.000128 -0.001264 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.890278584 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053175 0.000057971 0.000010300 2 6 -0.000130888 -0.000000756 -0.000057163 3 6 0.000043832 0.000005059 -0.000000733 4 6 0.000014341 -0.000034530 -0.000086014 5 6 -0.000033012 -0.000004347 -0.000005381 6 6 0.000007380 -0.000004267 0.000028731 7 6 0.000073945 0.000027337 0.000014008 8 1 0.000017500 0.000002488 0.000002662 9 1 0.000010326 0.000001936 0.000013649 10 1 -0.000030549 0.000004160 -0.000009327 11 1 0.000017738 -0.000004747 -0.000005995 12 6 0.000020827 0.000023151 0.000051261 13 8 0.000012606 -0.000026934 0.000022721 14 1 -0.000017824 0.000005161 0.000008961 15 1 -0.000015888 -0.000001936 -0.000002256 16 1 0.000037982 -0.000010051 -0.000010363 17 1 0.000024860 -0.000039697 0.000024938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130888 RMS 0.000033741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154790 RMS 0.000033306 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-04 DEPred=-2.44D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.1905D+00 4.1076D-01 Trust test= 9.89D-01 RLast= 1.37D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.01206 0.01890 0.01996 0.02025 Eigenvalues --- 0.02158 0.02268 0.02374 0.02569 0.02776 Eigenvalues --- 0.04911 0.06186 0.06805 0.11752 0.13896 Eigenvalues --- 0.14475 0.14855 0.15517 0.15643 0.15986 Eigenvalues --- 0.16265 0.18486 0.20869 0.21191 0.22142 Eigenvalues --- 0.23777 0.28023 0.31393 0.32150 0.32601 Eigenvalues --- 0.33731 0.34155 0.34190 0.35188 0.35223 Eigenvalues --- 0.35271 0.35467 0.36465 0.42083 0.44302 Eigenvalues --- 0.47562 0.48106 0.50044 0.884011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28471456D-06 EMin= 2.12113053D-03 Quartic linear search produced a step of 0.00935. Iteration 1 RMS(Cart)= 0.00468877 RMS(Int)= 0.00002588 Iteration 2 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85074 -0.00002 0.00000 -0.00007 -0.00007 2.85067 R2 2.06821 -0.00001 -0.00000 0.00026 0.00026 2.06846 R3 2.06857 0.00003 0.00000 -0.00017 -0.00017 2.06839 R4 2.06870 -0.00003 0.00000 -0.00011 -0.00011 2.06859 R5 2.67975 0.00008 -0.00000 0.00015 0.00015 2.67990 R6 2.64397 -0.00004 0.00000 -0.00015 -0.00015 2.64382 R7 2.65343 -0.00007 0.00000 -0.00014 -0.00014 2.65329 R8 2.79404 -0.00002 -0.00000 0.00007 0.00007 2.79411 R9 2.62815 0.00002 -0.00000 0.00009 0.00009 2.62824 R10 2.05645 0.00001 -0.00000 0.00004 0.00004 2.05649 R11 2.63684 -0.00007 0.00000 -0.00020 -0.00020 2.63664 R12 2.05246 -0.00001 0.00000 -0.00003 -0.00003 2.05243 R13 2.63912 -0.00000 -0.00000 0.00006 0.00006 2.63918 R14 2.05401 -0.00000 0.00000 -0.00001 -0.00001 2.05400 R15 2.05470 -0.00002 0.00000 -0.00005 -0.00005 2.05465 R16 2.30152 -0.00002 -0.00000 -0.00006 -0.00007 2.30145 R17 2.10516 -0.00001 0.00000 0.00002 0.00002 2.10518 A1 1.94701 0.00002 -0.00001 -0.00038 -0.00039 1.94661 A2 1.94653 -0.00000 0.00002 0.00017 0.00019 1.94672 A3 1.92509 -0.00002 -0.00000 -0.00005 -0.00005 1.92504 A4 1.84530 -0.00001 -0.00000 0.00003 0.00003 1.84532 A5 1.89907 0.00001 0.00000 -0.00033 -0.00033 1.89874 A6 1.89835 -0.00000 -0.00000 0.00057 0.00057 1.89892 A7 2.14189 0.00004 0.00000 -0.00002 -0.00002 2.14187 A8 2.09000 -0.00000 -0.00000 0.00017 0.00017 2.09017 A9 2.05130 -0.00004 0.00000 -0.00015 -0.00015 2.05115 A10 2.09745 -0.00002 -0.00000 -0.00006 -0.00006 2.09739 A11 2.15264 0.00015 -0.00000 0.00081 0.00081 2.15345 A12 2.03310 -0.00014 0.00000 -0.00076 -0.00075 2.03235 A13 2.11679 0.00003 0.00000 0.00015 0.00015 2.11694 A14 2.07189 -0.00003 -0.00000 -0.00020 -0.00020 2.07169 A15 2.09450 0.00000 -0.00000 0.00005 0.00005 2.09455 A16 2.07416 -0.00001 0.00000 -0.00008 -0.00008 2.07408 A17 2.10325 0.00003 -0.00000 0.00024 0.00023 2.10348 A18 2.10578 -0.00003 0.00000 -0.00016 -0.00016 2.10562 A19 2.09949 -0.00001 0.00000 -0.00007 -0.00007 2.09942 A20 2.09636 -0.00001 0.00000 -0.00005 -0.00004 2.09632 A21 2.08733 0.00002 -0.00000 0.00012 0.00012 2.08745 A22 2.12718 0.00005 -0.00000 0.00021 0.00021 2.12739 A23 2.07268 -0.00003 0.00000 -0.00012 -0.00012 2.07256 A24 2.08333 -0.00002 0.00000 -0.00009 -0.00009 2.08323 A25 2.20996 0.00003 0.00001 0.00018 0.00018 2.21015 A26 1.97996 -0.00004 0.00000 -0.00020 -0.00021 1.97975 A27 2.09326 0.00000 0.00000 0.00002 0.00002 2.09328 D1 -1.01832 -0.00002 -0.00030 -0.01235 -0.01265 -1.03097 D2 2.12340 -0.00002 -0.00031 -0.01249 -0.01280 2.11060 D3 1.04078 -0.00002 -0.00030 -0.01245 -0.01275 1.02803 D4 -2.10068 -0.00002 -0.00031 -0.01259 -0.01290 -2.11358 D5 -3.13098 -0.00004 -0.00030 -0.01165 -0.01194 3.14026 D6 0.01074 -0.00003 -0.00030 -0.01179 -0.01209 -0.00135 D7 3.14133 0.00000 0.00005 0.00022 0.00027 -3.14158 D8 0.00013 -0.00001 -0.00002 -0.00062 -0.00064 -0.00051 D9 -0.00039 -0.00000 0.00006 0.00036 0.00041 0.00003 D10 -3.14158 -0.00002 -0.00002 -0.00048 -0.00050 3.14110 D11 3.14150 -0.00000 0.00002 0.00003 0.00005 3.14155 D12 -0.00028 -0.00000 0.00002 0.00023 0.00025 -0.00003 D13 0.00002 0.00000 0.00002 -0.00011 -0.00009 -0.00006 D14 3.14143 0.00000 0.00002 0.00010 0.00011 3.14155 D15 0.00054 -0.00000 -0.00011 -0.00039 -0.00050 0.00004 D16 -3.14116 -0.00001 -0.00009 -0.00026 -0.00035 -3.14151 D17 -3.14142 0.00001 -0.00004 0.00039 0.00036 -3.14107 D18 0.00006 0.00001 -0.00002 0.00052 0.00051 0.00057 D19 -0.00038 -0.00002 0.00007 0.00081 0.00089 0.00050 D20 3.14114 0.00000 0.00076 0.00012 0.00088 -3.14117 D21 3.14159 -0.00004 0.00000 0.00000 0.00000 3.14159 D22 -0.00007 -0.00001 0.00068 -0.00069 -0.00001 -0.00008 D23 -0.00030 0.00001 0.00008 0.00016 0.00024 -0.00007 D24 3.14130 0.00000 0.00005 0.00027 0.00032 -3.14157 D25 3.14140 0.00001 0.00006 0.00002 0.00008 3.14148 D26 -0.00019 0.00001 0.00003 0.00013 0.00016 -0.00003 D27 -0.00006 -0.00000 -0.00000 0.00010 0.00010 0.00003 D28 -3.14150 -0.00000 -0.00004 0.00004 0.00000 -3.14149 D29 3.14152 -0.00000 0.00003 -0.00001 0.00002 3.14154 D30 0.00009 -0.00000 -0.00001 -0.00007 -0.00008 0.00001 D31 0.00020 -0.00000 -0.00005 -0.00012 -0.00017 0.00003 D32 -3.14120 0.00000 -0.00004 -0.00033 -0.00037 -3.14158 D33 -3.14155 -0.00000 -0.00001 -0.00006 -0.00008 3.14156 D34 0.00023 -0.00000 -0.00001 -0.00027 -0.00028 -0.00005 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021508 0.001800 NO RMS Displacement 0.004689 0.001200 NO Predicted change in Energy=-1.162251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001846 -0.248803 0.002698 2 6 0 -0.005107 -0.091081 1.502937 3 6 0 1.183433 0.072216 2.259134 4 6 0 1.118129 0.214512 3.654439 5 6 0 -0.099760 0.199403 4.325892 6 6 0 -1.273052 0.039149 3.588038 7 6 0 -1.218199 -0.103098 2.199790 8 1 0 -2.141830 -0.227052 1.639696 9 1 0 -2.236164 0.024411 4.091637 10 1 0 -0.135703 0.310568 5.405689 11 1 0 2.045009 0.338452 4.211045 12 6 0 2.533298 0.103175 1.656559 13 8 0 2.803700 -0.002411 0.473784 14 1 0 3.348761 0.238876 2.403306 15 1 0 0.460069 0.612145 -0.490775 16 1 0 0.584493 -1.119054 -0.308592 17 1 0 -1.025101 -0.361408 -0.369496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508510 0.000000 3 C 2.568938 1.418142 0.000000 4 C 3.847625 2.446223 1.404061 0.000000 5 C 4.347468 2.839439 2.436032 1.390802 0.000000 6 C 3.814911 2.443827 2.793099 2.398522 1.395251 7 C 2.515543 1.399050 2.408754 2.770435 2.421306 8 H 2.694395 2.145409 3.395680 3.857655 3.401112 9 H 4.667573 3.419404 3.879948 3.388003 2.156321 10 H 5.433519 3.925538 3.420196 2.155968 1.086099 11 H 4.716426 3.423642 2.150152 1.088246 2.152338 12 C 3.047310 2.550457 1.478577 2.450841 3.750679 13 O 2.855473 2.992727 2.412117 3.606213 4.827997 14 H 4.150581 3.488261 2.176513 2.557665 3.948442 15 H 1.094584 2.164672 2.894267 4.215917 4.866626 16 H 1.094547 2.164716 2.893280 4.215303 4.866721 17 H 1.094650 2.149296 3.460542 4.595343 4.818448 6 7 8 9 10 6 C 0.000000 7 C 1.396595 0.000000 8 H 2.149808 1.087274 0.000000 9 H 1.086928 2.152115 2.466607 0.000000 10 H 2.161270 3.408916 4.300731 2.494104 0.000000 11 H 3.389285 3.858580 4.945832 4.294336 2.486656 12 C 4.268842 3.796232 4.686807 5.355705 4.606794 13 O 5.130324 4.377775 5.086068 6.204016 5.749934 14 H 4.775421 4.584266 5.562983 5.838480 4.600102 15 H 4.468642 3.250738 3.465983 5.349169 5.934154 16 H 4.469411 3.251745 3.467612 5.350293 5.934266 17 H 3.985474 2.589448 2.302605 4.638668 5.881781 11 12 13 14 15 11 H 0.000000 12 C 2.611356 0.000000 13 O 3.828698 1.217877 0.000000 14 H 2.231055 1.114014 2.019496 0.000000 15 H 4.969312 3.027932 2.607808 4.106042 0.000000 16 H 4.968355 3.025475 2.604589 4.103601 1.745200 17 H 5.558484 4.121036 3.936969 5.213391 1.779957 16 17 16 H 0.000000 17 H 1.780037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9880965 1.4555734 0.9846378 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3778769363 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000822 -0.000006 -0.000110 Rot= 1.000000 0.000030 0.000070 0.000262 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.890279521 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021596 0.000007835 0.000036434 2 6 -0.000009586 -0.000001595 -0.000016634 3 6 0.000051906 -0.000021402 0.000037802 4 6 -0.000007803 0.000002088 -0.000002896 5 6 0.000008407 0.000011615 0.000002544 6 6 -0.000009023 0.000003084 -0.000010426 7 6 0.000009008 0.000002123 0.000007005 8 1 -0.000003616 -0.000003921 -0.000007051 9 1 0.000000402 -0.000003528 0.000000967 10 1 -0.000003085 -0.000000860 0.000002505 11 1 -0.000005026 -0.000007479 0.000004342 12 6 -0.000019879 0.000032303 0.000012443 13 8 -0.000022791 -0.000009207 -0.000033820 14 1 -0.000016378 -0.000006057 -0.000001267 15 1 0.000005614 -0.000004280 -0.000011242 16 1 -0.000001117 -0.000002264 -0.000011135 17 1 0.000001369 0.000001546 -0.000009569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051906 RMS 0.000015137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093323 RMS 0.000018267 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 31 out of 61 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 DE= -9.37D-07 DEPred=-1.16D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.1905D+00 9.2369D-02 Trust test= 8.06D-01 RLast= 3.08D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.01230 0.01900 0.01996 0.02026 Eigenvalues --- 0.02159 0.02267 0.02376 0.02569 0.02775 Eigenvalues --- 0.04912 0.06182 0.06809 0.11733 0.13962 Eigenvalues --- 0.14576 0.14853 0.15519 0.15634 0.15985 Eigenvalues --- 0.16281 0.18686 0.20939 0.21209 0.22146 Eigenvalues --- 0.23817 0.28205 0.31838 0.32249 0.32621 Eigenvalues --- 0.33723 0.34091 0.34207 0.35194 0.35234 Eigenvalues --- 0.35271 0.35479 0.36818 0.42090 0.44756 Eigenvalues --- 0.47558 0.48257 0.50508 0.884551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33950648D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89774 0.10226 Iteration 1 RMS(Cart)= 0.00059206 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85067 -0.00001 0.00001 -0.00003 -0.00002 2.85065 R2 2.06846 0.00000 -0.00003 0.00000 -0.00002 2.06844 R3 2.06839 0.00000 0.00002 0.00001 0.00003 2.06842 R4 2.06859 0.00000 0.00001 0.00000 0.00002 2.06860 R5 2.67990 -0.00002 -0.00001 0.00003 0.00001 2.67991 R6 2.64382 -0.00001 0.00002 -0.00001 0.00000 2.64382 R7 2.65329 -0.00000 0.00001 -0.00002 -0.00001 2.65328 R8 2.79411 -0.00004 -0.00001 -0.00012 -0.00013 2.79398 R9 2.62824 0.00000 -0.00001 0.00000 -0.00001 2.62823 R10 2.05649 -0.00000 -0.00000 -0.00000 -0.00001 2.05648 R11 2.63664 0.00002 0.00002 0.00001 0.00003 2.63667 R12 2.05243 0.00000 0.00000 0.00000 0.00001 2.05244 R13 2.63918 0.00000 -0.00001 -0.00002 -0.00002 2.63916 R14 2.05400 -0.00000 0.00000 -0.00000 0.00000 2.05400 R15 2.05465 0.00001 0.00001 0.00001 0.00002 2.05467 R16 2.30145 0.00003 0.00001 0.00003 0.00003 2.30149 R17 2.10518 -0.00001 -0.00000 -0.00004 -0.00004 2.10514 A1 1.94661 0.00001 0.00004 0.00011 0.00015 1.94676 A2 1.94672 0.00001 -0.00002 0.00008 0.00006 1.94678 A3 1.92504 0.00001 0.00001 -0.00000 0.00000 1.92505 A4 1.84532 -0.00001 -0.00000 -0.00009 -0.00010 1.84523 A5 1.89874 -0.00001 0.00003 -0.00004 -0.00001 1.89874 A6 1.89892 -0.00001 -0.00006 -0.00006 -0.00012 1.89879 A7 2.14187 -0.00004 0.00000 -0.00001 -0.00001 2.14186 A8 2.09017 0.00003 -0.00002 0.00002 0.00001 2.09017 A9 2.05115 0.00001 0.00002 -0.00001 0.00000 2.05115 A10 2.09739 0.00001 0.00001 0.00002 0.00002 2.09742 A11 2.15345 -0.00009 -0.00008 -0.00025 -0.00033 2.15311 A12 2.03235 0.00008 0.00008 0.00023 0.00031 2.03266 A13 2.11694 -0.00001 -0.00002 -0.00002 -0.00003 2.11691 A14 2.07169 0.00001 0.00002 0.00001 0.00003 2.07172 A15 2.09455 0.00000 -0.00000 0.00001 0.00000 2.09455 A16 2.07408 0.00000 0.00001 0.00001 0.00002 2.07410 A17 2.10348 0.00000 -0.00002 0.00004 0.00001 2.10349 A18 2.10562 -0.00000 0.00002 -0.00005 -0.00003 2.10559 A19 2.09942 0.00000 0.00001 -0.00000 0.00001 2.09942 A20 2.09632 -0.00000 0.00000 -0.00003 -0.00002 2.09629 A21 2.08745 0.00000 -0.00001 0.00003 0.00002 2.08747 A22 2.12739 -0.00001 -0.00002 0.00000 -0.00002 2.12737 A23 2.07256 -0.00000 0.00001 -0.00003 -0.00002 2.07255 A24 2.08323 0.00001 0.00001 0.00002 0.00003 2.08327 A25 2.21015 -0.00004 -0.00002 -0.00009 -0.00010 2.21004 A26 1.97975 0.00001 0.00002 -0.00002 0.00000 1.97975 A27 2.09328 0.00003 -0.00000 0.00011 0.00010 2.09339 D1 -1.03097 0.00000 0.00129 -0.00003 0.00126 -1.02971 D2 2.11060 0.00000 0.00131 -0.00001 0.00130 2.11190 D3 1.02803 0.00000 0.00130 -0.00003 0.00127 1.02931 D4 -2.11358 0.00000 0.00132 0.00000 0.00132 -2.11226 D5 3.14026 0.00000 0.00122 -0.00006 0.00116 3.14143 D6 -0.00135 0.00000 0.00124 -0.00003 0.00121 -0.00014 D7 -3.14158 -0.00000 -0.00003 0.00005 0.00002 -3.14157 D8 -0.00051 0.00001 0.00007 0.00051 0.00058 0.00007 D9 0.00003 0.00000 -0.00004 0.00002 -0.00003 0.00000 D10 3.14110 0.00001 0.00005 0.00048 0.00054 -3.14155 D11 3.14155 0.00000 -0.00001 0.00004 0.00004 3.14158 D12 -0.00003 0.00000 -0.00003 0.00007 0.00005 0.00002 D13 -0.00006 0.00000 0.00001 0.00007 0.00008 0.00001 D14 3.14155 0.00000 -0.00001 0.00010 0.00009 -3.14155 D15 0.00004 -0.00000 0.00005 -0.00011 -0.00006 -0.00002 D16 -3.14151 -0.00000 0.00004 -0.00013 -0.00010 3.14158 D17 -3.14107 -0.00001 -0.00004 -0.00055 -0.00058 3.14153 D18 0.00057 -0.00001 -0.00005 -0.00057 -0.00062 -0.00005 D19 0.00050 -0.00001 -0.00009 -0.00045 -0.00054 -0.00004 D20 -3.14117 0.00000 -0.00009 -0.00033 -0.00042 3.14159 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 -0.00008 0.00001 0.00000 0.00012 0.00012 0.00004 D23 -0.00007 0.00000 -0.00002 0.00012 0.00009 0.00003 D24 -3.14157 0.00000 -0.00003 0.00003 -0.00001 -3.14158 D25 3.14148 0.00000 -0.00001 0.00014 0.00013 -3.14158 D26 -0.00003 -0.00000 -0.00002 0.00005 0.00003 0.00000 D27 0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 D28 -3.14149 -0.00000 -0.00000 -0.00012 -0.00012 3.14157 D29 3.14154 0.00000 -0.00000 0.00006 0.00006 -3.14159 D30 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 D31 0.00003 -0.00000 0.00002 -0.00006 -0.00005 -0.00001 D32 -3.14158 -0.00000 0.00004 -0.00009 -0.00006 3.14155 D33 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D34 -0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002660 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-6.697178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001644 -0.248902 0.002811 2 6 0 -0.005011 -0.091166 1.503037 3 6 0 1.183495 0.072061 2.259318 4 6 0 1.118138 0.214355 3.654615 5 6 0 -0.099804 0.199382 4.325967 6 6 0 -1.273073 0.039155 3.588038 7 6 0 -1.218151 -0.103151 2.199810 8 1 0 -2.141742 -0.227136 1.639640 9 1 0 -2.236200 0.024418 4.091608 10 1 0 -0.135837 0.310537 5.405766 11 1 0 2.044988 0.338149 4.211299 12 6 0 2.533093 0.103572 1.656340 13 8 0 2.803044 -0.001961 0.473438 14 1 0 3.348728 0.239531 2.402818 15 1 0 0.461477 0.611355 -0.490712 16 1 0 0.583596 -1.119936 -0.308416 17 1 0 -1.024967 -0.360261 -0.369594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508500 0.000000 3 C 2.568929 1.418150 0.000000 4 C 3.847622 2.446241 1.404056 0.000000 5 C 4.347445 2.839425 2.436002 1.390798 0.000000 6 C 3.814887 2.443807 2.793081 2.398545 1.395267 7 C 2.515539 1.399051 2.408764 2.770472 2.421316 8 H 2.694384 2.145407 3.395691 3.857701 3.401144 9 H 4.667570 3.419395 3.879931 3.388011 2.156322 10 H 5.433498 3.925528 3.420181 2.155976 1.086103 11 H 4.716429 3.423666 2.150163 1.088243 2.152333 12 C 3.046849 2.550175 1.478510 2.451015 3.750764 13 O 2.854601 2.992191 2.412009 3.606326 4.827944 14 H 4.150132 3.488055 2.176436 2.557960 3.948732 15 H 1.094572 2.164760 2.893927 4.215751 4.866740 16 H 1.094563 2.164761 2.893786 4.215648 4.866739 17 H 1.094658 2.149296 3.460547 4.595361 4.818446 6 7 8 9 10 6 C 0.000000 7 C 1.396584 0.000000 8 H 2.149826 1.087282 0.000000 9 H 1.086929 2.152115 2.466647 0.000000 10 H 2.161269 3.408914 4.300750 2.494072 0.000000 11 H 3.389303 3.858615 4.945875 4.294336 2.486667 12 C 4.268782 3.796040 4.686548 5.355646 4.606975 13 O 5.130025 4.377283 5.085434 6.203695 5.750003 14 H 4.775556 4.584214 5.562866 5.838639 4.600536 15 H 4.469036 3.251242 3.466730 5.349730 5.934284 16 H 4.469124 3.251360 3.466913 5.349861 5.934283 17 H 3.985467 2.589452 2.302593 4.638684 5.881777 11 12 13 14 15 11 H 0.000000 12 C 2.611721 0.000000 13 O 3.829089 1.217895 0.000000 14 H 2.231606 1.113990 2.019553 0.000000 15 H 4.969010 3.026429 2.605510 4.104508 0.000000 16 H 4.968854 3.026182 2.605209 4.104253 1.745140 17 H 5.558505 4.120600 3.936084 5.212986 1.779950 16 17 16 H 0.000000 17 H 1.779979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9885414 1.4556138 0.9847041 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3862441877 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000301 0.000071 0.000046 Rot= 1.000000 -0.000011 -0.000024 -0.000038 Ang= -0.01 deg. 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) = -384.890279585 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000384 0.000006372 0.000008529 2 6 -0.000013044 -0.000003437 -0.000006054 3 6 0.000003286 0.000005359 -0.000002605 4 6 0.000004514 0.000000757 -0.000006240 5 6 -0.000001281 -0.000003076 0.000002343 6 6 -0.000001393 -0.000000013 0.000000918 7 6 0.000004015 -0.000002008 -0.000004129 8 1 -0.000000743 0.000000286 -0.000001547 9 1 -0.000000114 0.000000473 -0.000000608 10 1 -0.000000665 -0.000000181 -0.000000210 11 1 -0.000001221 0.000001255 0.000002653 12 6 -0.000001824 -0.000004842 0.000017046 13 8 0.000002684 0.000001629 -0.000005433 14 1 0.000003704 0.000001551 -0.000002261 15 1 0.000001746 -0.000000675 0.000000380 16 1 0.000001128 -0.000001706 -0.000000503 17 1 -0.000000409 -0.000001744 -0.000002280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017046 RMS 0.000004209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009891 RMS 0.000002363 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 31 out of 61 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= -6.37D-08 DEPred=-6.70D-08 R= 9.51D-01 Trust test= 9.51D-01 RLast= 3.42D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00221 0.01274 0.01910 0.02005 0.02026 Eigenvalues --- 0.02164 0.02279 0.02379 0.02573 0.02780 Eigenvalues --- 0.04978 0.06176 0.06814 0.11740 0.13890 Eigenvalues --- 0.14546 0.14865 0.15544 0.15741 0.15997 Eigenvalues --- 0.16257 0.18974 0.21008 0.21233 0.22144 Eigenvalues --- 0.23824 0.27918 0.31155 0.32219 0.32860 Eigenvalues --- 0.33715 0.34067 0.34191 0.35188 0.35224 Eigenvalues --- 0.35275 0.35490 0.37198 0.42090 0.44591 Eigenvalues --- 0.47530 0.48329 0.51516 0.881861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.43502138D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83921 0.13392 0.02687 Iteration 1 RMS(Cart)= 0.00005152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85065 -0.00001 0.00001 -0.00002 -0.00002 2.85063 R2 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R3 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 R4 2.06860 0.00000 0.00000 0.00000 0.00000 2.06861 R5 2.67991 0.00001 -0.00001 0.00003 0.00002 2.67993 R6 2.64382 -0.00000 0.00000 -0.00001 -0.00001 2.64381 R7 2.65328 -0.00000 0.00001 -0.00001 -0.00001 2.65328 R8 2.79398 0.00000 0.00002 -0.00002 0.00000 2.79398 R9 2.62823 0.00000 -0.00000 0.00001 0.00001 2.62823 R10 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R11 2.63667 0.00000 0.00000 -0.00000 -0.00000 2.63667 R12 2.05244 -0.00000 -0.00000 0.00000 -0.00000 2.05244 R13 2.63916 0.00000 0.00000 0.00001 0.00001 2.63917 R14 2.05400 -0.00000 0.00000 -0.00000 -0.00000 2.05400 R15 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 R16 2.30149 0.00001 -0.00000 0.00001 0.00001 2.30149 R17 2.10514 0.00000 0.00001 -0.00001 0.00000 2.10514 A1 1.94676 -0.00000 -0.00001 0.00002 0.00000 1.94677 A2 1.94678 -0.00000 -0.00001 0.00000 -0.00001 1.94676 A3 1.92505 0.00000 0.00000 0.00002 0.00002 1.92506 A4 1.84523 -0.00000 0.00001 -0.00002 -0.00001 1.84522 A5 1.89874 0.00000 0.00001 0.00001 0.00002 1.89876 A6 1.89879 -0.00000 0.00000 -0.00002 -0.00002 1.89878 A7 2.14186 -0.00000 0.00000 -0.00001 -0.00001 2.14185 A8 2.09017 0.00000 -0.00001 0.00001 0.00001 2.09018 A9 2.05115 0.00000 0.00000 -0.00000 0.00000 2.05115 A10 2.09742 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A11 2.15311 0.00001 0.00003 -0.00001 0.00003 2.15314 A12 2.03266 -0.00001 -0.00003 0.00001 -0.00002 2.03263 A13 2.11691 -0.00000 0.00000 -0.00000 -0.00000 2.11691 A14 2.07172 0.00000 0.00000 0.00002 0.00002 2.07174 A15 2.09455 -0.00000 -0.00000 -0.00001 -0.00002 2.09454 A16 2.07410 0.00000 -0.00000 0.00000 0.00000 2.07410 A17 2.10349 -0.00000 -0.00001 0.00001 -0.00000 2.10349 A18 2.10559 -0.00000 0.00001 -0.00001 0.00000 2.10559 A19 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A20 2.09629 -0.00000 0.00000 -0.00001 -0.00000 2.09629 A21 2.08747 0.00000 -0.00001 0.00001 0.00000 2.08747 A22 2.12737 -0.00000 -0.00000 0.00000 -0.00000 2.12737 A23 2.07255 0.00000 0.00001 -0.00000 0.00000 2.07255 A24 2.08327 0.00000 -0.00000 0.00000 0.00000 2.08327 A25 2.21004 -0.00000 0.00001 -0.00003 -0.00002 2.21003 A26 1.97975 0.00001 0.00001 0.00004 0.00004 1.97980 A27 2.09339 -0.00000 -0.00002 -0.00001 -0.00002 2.09336 D1 -1.02971 0.00000 0.00014 0.00002 0.00016 -1.02956 D2 2.11190 0.00000 0.00013 0.00001 0.00015 2.11205 D3 1.02931 0.00000 0.00014 0.00000 0.00014 1.02945 D4 -2.11226 0.00000 0.00013 -0.00000 0.00013 -2.11213 D5 3.14143 -0.00000 0.00013 -0.00001 0.00012 3.14155 D6 -0.00014 -0.00000 0.00013 -0.00002 0.00011 -0.00003 D7 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D8 0.00007 -0.00000 -0.00008 -0.00001 -0.00008 -0.00002 D9 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 D10 -3.14155 -0.00000 -0.00007 -0.00000 -0.00007 3.14156 D11 3.14158 -0.00000 -0.00001 0.00001 -0.00000 3.14158 D12 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 D13 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D14 -3.14155 -0.00000 -0.00002 -0.00001 -0.00003 -3.14158 D15 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 D16 3.14158 0.00000 0.00002 -0.00000 0.00002 -3.14159 D17 3.14153 0.00000 0.00008 0.00001 0.00009 -3.14156 D18 -0.00005 0.00000 0.00009 -0.00000 0.00009 0.00003 D19 -0.00004 0.00000 0.00006 0.00000 0.00007 0.00003 D20 3.14159 -0.00000 0.00004 -0.00001 0.00004 -3.14156 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00004 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 D23 0.00003 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D24 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 -3.14158 D25 -3.14158 -0.00000 -0.00002 -0.00000 -0.00003 3.14158 D26 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D27 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D28 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14158 D29 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D30 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 D31 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 D32 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D33 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D34 -0.00003 -0.00000 0.00000 0.00000 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.247697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4181 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3991 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4041 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4785 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3908 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2179 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.5414 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.542 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.297 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.7238 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7897 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7929 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7195 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.7582 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5223 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1731 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.3643 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4626 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.29 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.7008 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0091 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8372 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.5214 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6415 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2881 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1088 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6032 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8893 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7482 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3625 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.6262 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.4316 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9422 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -58.9983 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.0031 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.9748 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.0238 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.9905 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.0081 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9985 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 0.0038 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 180.0024 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9995 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0011 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0008 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.9976 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0014 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -180.0008 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -180.0035 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0029 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) -0.0022 -DE/DX = 0.0 ! ! D20 D(2,3,12,14) -180.0001 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 180.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,14) 0.0021 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0015 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.9992 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.0009 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0002 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0005 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -180.0011 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0002 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0004 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0007 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.9977 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9999 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01116225 RMS(Int)= 0.00771955 Iteration 2 RMS(Cart)= 0.00024379 RMS(Int)= 0.00771521 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00771521 Iteration 1 RMS(Cart)= 0.00472770 RMS(Int)= 0.00326777 Iteration 2 RMS(Cart)= 0.00200387 RMS(Int)= 0.00364486 Iteration 3 RMS(Cart)= 0.00084924 RMS(Int)= 0.00399530 Iteration 4 RMS(Cart)= 0.00035991 RMS(Int)= 0.00416887 Iteration 5 RMS(Cart)= 0.00015253 RMS(Int)= 0.00424626 Iteration 6 RMS(Cart)= 0.00006464 RMS(Int)= 0.00427970 Iteration 7 RMS(Cart)= 0.00002740 RMS(Int)= 0.00429398 Iteration 8 RMS(Cart)= 0.00001161 RMS(Int)= 0.00430006 Iteration 9 RMS(Cart)= 0.00000492 RMS(Int)= 0.00430263 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00430373 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00430419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001225 -0.258094 0.003664 2 6 0 -0.004301 -0.101460 1.503996 3 6 0 1.185259 0.049389 2.261301 4 6 0 1.118893 0.205564 3.655112 5 6 0 -0.099682 0.201185 4.325484 6 6 0 -1.273219 0.043816 3.587450 7 6 0 -1.218084 -0.102974 2.199738 8 1 0 -2.142152 -0.220384 1.638932 9 1 0 -2.236897 0.038126 4.090152 10 1 0 -0.136063 0.319789 5.404481 11 1 0 2.045724 0.329930 4.211700 12 6 0 2.534254 0.088665 1.657424 13 8 0 2.797455 0.075433 0.468116 14 1 0 3.348994 0.226826 2.404475 15 1 0 0.470581 0.598023 -0.488832 16 1 0 0.575858 -1.134503 -0.307735 17 1 0 -1.025265 -0.359332 -0.369675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508490 0.000000 3 C 2.568894 1.418209 0.000000 4 C 3.847430 2.446043 1.404103 0.000000 5 C 4.347271 2.839276 2.436179 1.390807 0.000000 6 C 3.814793 2.443775 2.793352 2.398528 1.395223 7 C 2.515462 1.399046 2.408954 2.770337 2.421185 8 H 2.694270 2.145404 3.395848 3.857567 3.401025 9 H 4.667480 3.419382 3.880203 3.388012 2.156307 10 H 5.433319 3.925378 3.420320 2.155981 1.086105 11 H 4.716285 3.423501 2.150154 1.088243 2.152275 12 C 3.046935 2.550283 1.478512 2.451054 3.750843 13 O 2.856495 2.992352 2.411507 3.604364 4.825816 14 H 4.150061 3.487581 2.175714 2.556931 3.947696 15 H 1.094573 2.164753 2.893958 4.212672 4.864188 16 H 1.094571 2.164747 2.893599 4.218391 4.868998 17 H 1.094664 2.149304 3.460563 4.595152 4.818236 6 7 8 9 10 6 C 0.000000 7 C 1.396543 0.000000 8 H 2.149784 1.087285 0.000000 9 H 1.086931 2.152105 2.466635 0.000000 10 H 2.161223 3.408794 4.300644 2.494053 0.000000 11 H 3.389237 3.858477 4.945734 4.294272 2.486568 12 C 4.268941 3.796165 4.686643 5.355801 4.606999 13 O 5.128511 4.376630 5.085079 6.202035 5.747428 14 H 4.774701 4.583545 5.562260 5.837748 4.599380 15 H 4.468116 3.251369 3.467498 5.348928 5.930984 16 H 4.469898 3.251108 3.465934 5.350520 5.937272 17 H 3.985329 2.589359 2.302443 4.638543 5.881560 11 12 13 14 15 11 H 0.000000 12 C 2.611742 0.000000 13 O 3.826786 1.218155 0.000000 14 H 2.230517 1.113991 2.019059 0.000000 15 H 4.964671 3.020696 2.569668 4.098082 0.000000 16 H 4.972963 3.032046 2.646012 4.110910 1.745143 17 H 5.558332 4.120680 3.937525 5.212833 1.779967 16 17 16 H 0.000000 17 H 1.779978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9866075 1.4560593 0.9850324 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3870618663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.003247 0.014490 0.000245 Rot= 0.999994 -0.001686 -0.000368 -0.002877 Ang= -0.38 deg. 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) = -384.889919619 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015789 0.000293719 -0.000051979 2 6 0.000042115 -0.000447857 0.000049253 3 6 -0.000245946 -0.000931024 0.000037852 4 6 0.000207036 -0.001346232 0.000105744 5 6 -0.000034076 0.000344792 -0.000039559 6 6 -0.000019819 0.000051438 0.000029002 7 6 0.000009003 0.000149973 -0.000059856 8 1 0.000002761 0.000006315 -0.000004759 9 1 0.000006115 -0.000073522 0.000006729 10 1 0.000004335 0.000062339 -0.000009730 11 1 0.000013635 -0.000222235 0.000037522 12 6 -0.000631823 0.009767950 -0.000763979 13 8 0.000282626 -0.004012235 0.000380355 14 1 0.000351388 -0.003134748 0.000222244 15 1 -0.000067369 -0.000097668 0.000226411 16 1 0.000066066 -0.000155974 -0.000181017 17 1 0.000029742 -0.000255032 0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.009767950 RMS 0.001573133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961849 RMS 0.000784948 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.01278 0.01911 0.02005 0.02026 Eigenvalues --- 0.02164 0.02279 0.02379 0.02573 0.02779 Eigenvalues --- 0.04994 0.06176 0.06814 0.11740 0.13890 Eigenvalues --- 0.14545 0.14865 0.15544 0.15741 0.15997 Eigenvalues --- 0.16258 0.18966 0.20997 0.21221 0.22144 Eigenvalues --- 0.23824 0.27912 0.31156 0.32219 0.32860 Eigenvalues --- 0.33715 0.34066 0.34191 0.35188 0.35224 Eigenvalues --- 0.35274 0.35490 0.37189 0.42088 0.44589 Eigenvalues --- 0.47530 0.48329 0.51500 0.881861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.74568725D-04 EMin= 2.21026078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02130189 RMS(Int)= 0.00065778 Iteration 2 RMS(Cart)= 0.00062758 RMS(Int)= 0.00014411 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014411 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85063 0.00001 0.00000 -0.00008 -0.00008 2.85056 R2 2.06844 -0.00021 0.00000 -0.00009 -0.00009 2.06835 R3 2.06844 0.00021 0.00000 0.00018 0.00018 2.06861 R4 2.06861 -0.00001 0.00000 -0.00002 -0.00002 2.06859 R5 2.68003 -0.00003 0.00000 -0.00003 -0.00003 2.67999 R6 2.64381 -0.00002 0.00000 -0.00014 -0.00014 2.64367 R7 2.65337 -0.00006 0.00000 -0.00023 -0.00024 2.65313 R8 2.79398 0.00014 0.00000 0.00037 0.00037 2.79435 R9 2.62824 0.00001 0.00000 0.00014 0.00014 2.62838 R10 2.05648 0.00001 0.00000 0.00000 0.00000 2.05648 R11 2.63659 0.00002 0.00000 0.00001 0.00001 2.63660 R12 2.05244 -0.00000 0.00000 -0.00001 -0.00001 2.05243 R13 2.63908 0.00005 0.00000 0.00020 0.00020 2.63929 R14 2.05400 -0.00000 0.00000 0.00000 0.00000 2.05401 R15 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 R16 2.30198 -0.00027 0.00000 -0.00045 -0.00045 2.30153 R17 2.10514 0.00002 0.00000 0.00007 0.00007 2.10521 A1 1.94677 -0.00022 0.00000 -0.00173 -0.00173 1.94504 A2 1.94676 0.00019 0.00000 0.00136 0.00136 1.94812 A3 1.92506 0.00002 0.00000 0.00039 0.00039 1.92545 A4 1.84522 0.00002 0.00000 0.00008 0.00008 1.84531 A5 1.89876 0.00015 0.00000 0.00024 0.00024 1.89900 A6 1.89878 -0.00017 0.00000 -0.00036 -0.00036 1.89842 A7 2.14175 -0.00000 0.00000 -0.00045 -0.00045 2.14130 A8 2.09009 0.00003 0.00000 0.00049 0.00049 2.09058 A9 2.05135 -0.00003 0.00000 -0.00004 -0.00005 2.05130 A10 2.09700 0.00008 0.00000 0.00041 0.00040 2.09740 A11 2.15319 0.00002 0.00000 0.00022 0.00021 2.15341 A12 2.03265 -0.00009 0.00000 -0.00044 -0.00044 2.03221 A13 2.11710 -0.00004 0.00000 -0.00029 -0.00030 2.11680 A14 2.07164 0.00003 0.00000 0.00031 0.00031 2.07195 A15 2.09445 0.00001 0.00000 -0.00001 -0.00001 2.09444 A16 2.07412 0.00000 0.00000 0.00008 0.00007 2.07419 A17 2.10349 -0.00001 0.00000 -0.00015 -0.00014 2.10334 A18 2.10558 0.00001 0.00000 0.00007 0.00007 2.10565 A19 2.09934 -0.00000 0.00000 0.00009 0.00008 2.09942 A20 2.09633 0.00000 0.00000 0.00001 0.00001 2.09634 A21 2.08751 0.00000 0.00000 -0.00009 -0.00009 2.08742 A22 2.12738 -0.00001 0.00000 -0.00015 -0.00016 2.12722 A23 2.07255 0.00000 0.00000 0.00014 0.00014 2.07269 A24 2.08325 0.00001 0.00000 0.00002 0.00002 2.08327 A25 2.20882 0.00036 0.00000 0.00198 0.00125 2.21007 A26 1.97871 0.00024 0.00000 0.00216 0.00142 1.98014 A27 2.09214 -0.00008 0.00000 0.00142 0.00068 2.09283 D1 -1.02999 -0.00004 0.00000 -0.03564 -0.03564 -1.06563 D2 2.11248 -0.00007 0.00000 -0.03587 -0.03587 2.07662 D3 1.02901 -0.00004 0.00000 -0.03577 -0.03577 0.99324 D4 -2.11170 -0.00007 0.00000 -0.03600 -0.03600 -2.14770 D5 3.14111 -0.00011 0.00000 -0.03505 -0.03505 3.10606 D6 0.00040 -0.00014 0.00000 -0.03529 -0.03529 -0.03488 D7 3.12974 0.00034 0.00000 0.00568 0.00568 3.13543 D8 0.01696 -0.00015 0.00000 -0.00279 -0.00279 0.01417 D9 -0.01271 0.00037 0.00000 0.00591 0.00591 -0.00680 D10 -3.12550 -0.00012 0.00000 -0.00256 -0.00256 -3.12806 D11 -3.13731 -0.00006 0.00000 0.00237 0.00237 -3.13494 D12 0.00237 -0.00005 0.00000 0.00186 0.00186 0.00423 D13 0.00512 -0.00009 0.00000 0.00215 0.00215 0.00727 D14 -3.13838 -0.00008 0.00000 0.00164 0.00164 -3.13674 D15 0.01302 -0.00046 0.00000 -0.01138 -0.01138 0.00164 D16 -3.13051 -0.00034 0.00000 -0.00935 -0.00935 -3.13986 D17 3.12774 -0.00001 0.00000 -0.00348 -0.00348 3.12426 D18 -0.01579 0.00012 0.00000 -0.00145 -0.00145 -0.01723 D19 0.07689 -0.00349 0.00000 0.00819 0.00819 0.08508 D20 3.12773 0.00329 0.00000 0.08006 0.08007 -3.07539 D21 -3.03688 -0.00396 0.00000 0.00000 -0.00000 -3.03688 D22 0.01396 0.00282 0.00000 0.07187 0.07188 0.08584 D23 -0.00511 0.00027 0.00000 0.00844 0.00844 0.00333 D24 3.13810 0.00017 0.00000 0.00538 0.00538 -3.13971 D25 3.13845 0.00014 0.00000 0.00638 0.00638 -3.13836 D26 -0.00154 0.00004 0.00000 0.00332 0.00332 0.00179 D27 -0.00268 0.00002 0.00000 -0.00028 -0.00028 -0.00296 D28 -3.14074 -0.00010 0.00000 -0.00372 -0.00372 3.13873 D29 3.13730 0.00011 0.00000 0.00278 0.00278 3.14009 D30 -0.00076 -0.00001 0.00000 -0.00066 -0.00066 -0.00141 D31 0.00258 -0.00010 0.00000 -0.00505 -0.00505 -0.00247 D32 -3.13709 -0.00012 0.00000 -0.00453 -0.00453 3.14156 D33 3.14066 0.00002 0.00000 -0.00162 -0.00163 3.13903 D34 0.00099 0.00000 0.00000 -0.00111 -0.00111 -0.00012 Item Value Threshold Converged? Maximum Force 0.003350 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.122825 0.001800 NO RMS Displacement 0.021308 0.001200 NO Predicted change in Energy=-2.421413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001118 -0.256912 0.003692 2 6 0 -0.005052 -0.098072 1.503751 3 6 0 1.184075 0.059093 2.260415 4 6 0 1.118462 0.210266 3.654688 5 6 0 -0.100324 0.208139 4.324842 6 6 0 -1.273734 0.047957 3.587204 7 6 0 -1.218509 -0.103526 2.199891 8 1 0 -2.142243 -0.227337 1.639915 9 1 0 -2.237269 0.040493 4.090165 10 1 0 -0.136618 0.327804 5.403716 11 1 0 2.045535 0.330804 4.211717 12 6 0 2.533243 0.099948 1.656548 13 8 0 2.797819 0.090984 0.467748 14 1 0 3.353557 0.161830 2.407756 15 1 0 0.434718 0.617276 -0.490096 16 1 0 0.609134 -1.109852 -0.309955 17 1 0 -1.021546 -0.398896 -0.366214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508450 0.000000 3 C 2.568529 1.418191 0.000000 4 C 3.847269 2.446198 1.403978 0.000000 5 C 4.347234 2.839260 2.435930 1.390881 0.000000 6 C 3.814977 2.443698 2.793084 2.398645 1.395228 7 C 2.515721 1.398970 2.408841 2.770619 2.421341 8 H 2.694905 2.145422 3.395799 3.857849 3.401162 9 H 4.667770 3.419288 3.879939 3.388125 2.156320 10 H 5.433278 3.925355 3.420056 2.155955 1.086097 11 H 4.716107 3.423729 2.150237 1.088244 2.152337 12 C 3.046681 2.550588 1.478708 2.450783 3.750623 13 O 2.858396 2.994183 2.412227 3.604310 4.825985 14 H 4.148338 3.487840 2.176905 2.559851 3.950526 15 H 1.094525 2.163456 2.904895 4.220473 4.861819 16 H 1.094664 2.165745 2.881630 4.209575 4.870501 17 H 1.094652 2.149540 3.460303 4.595472 4.819040 6 7 8 9 10 6 C 0.000000 7 C 1.396652 0.000000 8 H 2.149891 1.087284 0.000000 9 H 1.086933 2.152150 2.466675 0.000000 10 H 2.161264 3.408963 4.300804 2.494133 0.000000 11 H 3.389331 3.858765 4.946026 4.294353 2.486496 12 C 4.268865 3.796349 4.686956 5.355727 4.606663 13 O 5.129367 4.378246 5.087191 6.202948 5.747242 14 H 4.776598 4.584474 5.562809 5.839739 4.602679 15 H 4.457276 3.238632 3.448339 5.333946 5.928511 16 H 4.480353 3.263786 3.485814 5.365292 5.938775 17 H 3.986576 2.590546 2.304332 4.640081 5.882455 11 12 13 14 15 11 H 0.000000 12 C 2.611521 0.000000 13 O 3.826323 1.217918 0.000000 14 H 2.234670 1.114027 2.019280 0.000000 15 H 4.978337 3.046230 2.603593 4.138187 0.000000 16 H 4.958252 3.005486 2.614799 4.066323 1.745234 17 H 5.558498 4.120308 3.939927 5.210647 1.780073 16 17 16 H 0.000000 17 H 1.779815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9860136 1.4557368 0.9849041 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3663191120 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000889 0.006042 -0.000444 Rot= 0.999999 0.000086 -0.000041 -0.001158 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.890161112 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051722 -0.000021743 -0.000046667 2 6 0.000119019 0.000006896 0.000018718 3 6 -0.000117867 0.000722829 -0.000137940 4 6 0.000052942 -0.000980158 0.000133302 5 6 0.000005900 0.000024076 -0.000010624 6 6 -0.000010258 -0.000005673 -0.000018943 7 6 -0.000002594 0.000037659 0.000037724 8 1 0.000003359 -0.000006870 -0.000007410 9 1 0.000006351 -0.000005923 0.000002714 10 1 -0.000010066 0.000003870 0.000003328 11 1 0.000003499 -0.000015002 -0.000006278 12 6 0.000081967 0.001551154 -0.000089069 13 8 -0.000091453 -0.001278734 0.000087604 14 1 -0.000058806 -0.000039845 0.000033696 15 1 -0.000033550 0.000005688 -0.000002206 16 1 -0.000003498 0.000013183 -0.000009130 17 1 0.000003333 -0.000011407 0.000011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551154 RMS 0.000332579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354441 RMS 0.000205365 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-04 DEPred=-2.42D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.1905D+00 4.2229D-01 Trust test= 9.97D-01 RLast= 1.41D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.01282 0.01912 0.02003 0.02026 Eigenvalues --- 0.02164 0.02278 0.02378 0.02572 0.02779 Eigenvalues --- 0.04965 0.06173 0.06818 0.11740 0.13889 Eigenvalues --- 0.14548 0.14865 0.15542 0.15747 0.15996 Eigenvalues --- 0.16258 0.18977 0.21000 0.21236 0.22144 Eigenvalues --- 0.23825 0.27914 0.31163 0.32219 0.32869 Eigenvalues --- 0.33713 0.34068 0.34191 0.35188 0.35224 Eigenvalues --- 0.35275 0.35491 0.37195 0.42090 0.44590 Eigenvalues --- 0.47530 0.48330 0.51516 0.881781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10955055D-06 EMin= 2.20975489D-03 Quartic linear search produced a step of 0.01993. Iteration 1 RMS(Cart)= 0.00292592 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85056 0.00005 -0.00000 0.00012 0.00012 2.85067 R2 2.06835 -0.00001 -0.00000 0.00013 0.00013 2.06848 R3 2.06861 -0.00001 0.00000 -0.00021 -0.00020 2.06841 R4 2.06859 -0.00000 -0.00000 0.00000 0.00000 2.06860 R5 2.67999 -0.00011 -0.00000 -0.00016 -0.00016 2.67983 R6 2.64367 0.00001 -0.00000 0.00007 0.00007 2.64374 R7 2.65313 0.00001 -0.00000 0.00001 0.00000 2.65314 R8 2.79435 -0.00007 0.00001 -0.00012 -0.00011 2.79424 R9 2.62838 -0.00000 0.00000 -0.00003 -0.00003 2.62836 R10 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05649 R11 2.63660 -0.00000 0.00000 0.00001 0.00001 2.63661 R12 2.05243 0.00000 -0.00000 0.00001 0.00001 2.05244 R13 2.63929 -0.00001 0.00000 -0.00008 -0.00008 2.63921 R14 2.05401 -0.00000 0.00000 -0.00002 -0.00002 2.05399 R15 2.05467 0.00000 -0.00000 0.00001 0.00001 2.05468 R16 2.30153 -0.00010 -0.00001 -0.00010 -0.00011 2.30142 R17 2.10521 -0.00002 0.00000 -0.00009 -0.00009 2.10512 A1 1.94504 0.00001 -0.00003 -0.00007 -0.00010 1.94494 A2 1.94812 0.00002 0.00003 0.00044 0.00046 1.94858 A3 1.92545 -0.00002 0.00001 -0.00030 -0.00029 1.92516 A4 1.84531 0.00000 0.00000 0.00012 0.00013 1.84543 A5 1.89900 -0.00000 0.00000 -0.00046 -0.00045 1.89855 A6 1.89842 -0.00000 -0.00001 0.00027 0.00027 1.89868 A7 2.14130 0.00002 -0.00001 0.00034 0.00033 2.14163 A8 2.09058 0.00000 0.00001 -0.00022 -0.00021 2.09037 A9 2.05130 -0.00002 -0.00000 -0.00012 -0.00012 2.05119 A10 2.09740 0.00004 0.00001 0.00010 0.00011 2.09751 A11 2.15341 -0.00014 0.00000 -0.00051 -0.00051 2.15289 A12 2.03221 0.00010 -0.00001 0.00041 0.00040 2.03261 A13 2.11680 -0.00002 -0.00001 -0.00002 -0.00002 2.11678 A14 2.07195 0.00000 0.00001 -0.00007 -0.00006 2.07189 A15 2.09444 0.00002 -0.00000 0.00008 0.00008 2.09452 A16 2.07419 -0.00001 0.00000 -0.00003 -0.00003 2.07416 A17 2.10334 0.00001 -0.00000 0.00012 0.00012 2.10346 A18 2.10565 -0.00000 0.00000 -0.00009 -0.00009 2.10556 A19 2.09942 -0.00000 0.00000 -0.00002 -0.00002 2.09940 A20 2.09634 -0.00000 0.00000 -0.00006 -0.00006 2.09628 A21 2.08742 0.00001 -0.00000 0.00008 0.00008 2.08750 A22 2.12722 0.00001 -0.00000 0.00009 0.00008 2.12731 A23 2.07269 -0.00001 0.00000 -0.00011 -0.00011 2.07258 A24 2.08327 0.00000 0.00000 0.00003 0.00003 2.08330 A25 2.21007 -0.00014 0.00002 -0.00058 -0.00057 2.20950 A26 1.98014 0.00001 0.00003 -0.00007 -0.00006 1.98008 A27 2.09283 0.00014 0.00001 0.00064 0.00064 2.09347 D1 -1.06563 -0.00002 -0.00071 -0.00746 -0.00817 -1.07380 D2 2.07662 -0.00003 -0.00071 -0.00767 -0.00838 2.06823 D3 0.99324 -0.00000 -0.00071 -0.00707 -0.00778 0.98546 D4 -2.14770 -0.00001 -0.00072 -0.00727 -0.00799 -2.15569 D5 3.10606 -0.00001 -0.00070 -0.00663 -0.00733 3.09873 D6 -0.03488 -0.00002 -0.00070 -0.00684 -0.00754 -0.04242 D7 3.13543 0.00016 0.00011 0.00032 0.00043 3.13586 D8 0.01417 -0.00021 -0.00006 0.00035 0.00030 0.01447 D9 -0.00680 0.00017 0.00012 0.00052 0.00064 -0.00617 D10 -3.12806 -0.00020 -0.00005 0.00055 0.00050 -3.12756 D11 -3.13494 -0.00005 0.00005 0.00010 0.00015 -3.13479 D12 0.00423 -0.00003 0.00004 0.00042 0.00046 0.00469 D13 0.00727 -0.00006 0.00004 -0.00010 -0.00005 0.00722 D14 -3.13674 -0.00004 0.00003 0.00023 0.00026 -3.13648 D15 0.00164 -0.00018 -0.00023 -0.00070 -0.00092 0.00072 D16 -3.13986 -0.00015 -0.00019 -0.00053 -0.00072 -3.14058 D17 3.12426 0.00016 -0.00007 -0.00073 -0.00080 3.12346 D18 -0.01723 0.00019 -0.00003 -0.00057 -0.00060 -0.01783 D19 0.08508 -0.00100 0.00016 -0.00003 0.00013 0.08521 D20 -3.07539 0.00021 0.00160 -0.00046 0.00113 -3.07426 D21 -3.03688 -0.00135 -0.00000 0.00000 0.00000 -3.03687 D22 0.08584 -0.00014 0.00143 -0.00043 0.00100 0.08684 D23 0.00333 0.00008 0.00017 0.00042 0.00059 0.00392 D24 -3.13971 0.00005 0.00011 0.00028 0.00038 -3.13933 D25 -3.13836 0.00005 0.00013 0.00026 0.00038 -3.13798 D26 0.00179 0.00002 0.00007 0.00011 0.00018 0.00196 D27 -0.00296 0.00003 -0.00001 0.00001 0.00001 -0.00295 D28 3.13873 -0.00002 -0.00007 -0.00020 -0.00028 3.13846 D29 3.14009 0.00006 0.00006 0.00015 0.00021 3.14030 D30 -0.00141 0.00001 -0.00001 -0.00006 -0.00007 -0.00148 D31 -0.00247 -0.00003 -0.00010 -0.00017 -0.00027 -0.00274 D32 3.14156 -0.00006 -0.00009 -0.00050 -0.00059 3.14098 D33 3.13903 0.00001 -0.00003 0.00004 0.00001 3.13904 D34 -0.00012 -0.00001 -0.00002 -0.00028 -0.00031 -0.00043 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013466 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-6.384581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000872 -0.257002 0.003715 2 6 0 -0.004656 -0.098016 1.503819 3 6 0 1.184257 0.058740 2.260746 4 6 0 1.118513 0.209525 3.655055 5 6 0 -0.100417 0.208488 4.324919 6 6 0 -1.273764 0.049093 3.586998 7 6 0 -1.218266 -0.102688 2.199769 8 1 0 -2.141890 -0.226429 1.639587 9 1 0 -2.237382 0.042233 4.089791 10 1 0 -0.136983 0.328184 5.403787 11 1 0 2.045624 0.329069 4.212241 12 6 0 2.533219 0.099312 1.656542 13 8 0 2.796778 0.090545 0.467575 14 1 0 3.353725 0.159708 2.407591 15 1 0 0.427801 0.620568 -0.490497 16 1 0 0.615161 -1.105305 -0.310828 17 1 0 -1.020719 -0.406022 -0.365028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508510 0.000000 3 C 2.568738 1.418106 0.000000 4 C 3.847461 2.446203 1.403979 0.000000 5 C 4.347344 2.839317 2.435902 1.390866 0.000000 6 C 3.814953 2.443750 2.793010 2.398617 1.395234 7 C 2.515653 1.399005 2.408711 2.770536 2.421298 8 H 2.694618 2.145388 3.395646 3.857771 3.401143 9 H 4.667712 3.419355 3.879857 3.388069 2.156281 10 H 5.433392 3.925418 3.420085 2.156018 1.086103 11 H 4.716282 3.423682 2.150201 1.088247 2.152377 12 C 3.046377 2.550112 1.478651 2.451039 3.750759 13 O 2.857061 2.992890 2.411784 3.604270 4.825635 14 H 4.147962 3.487399 2.176776 2.560239 3.950902 15 H 1.094593 2.163488 2.908129 4.222753 4.861795 16 H 1.094556 2.166045 2.879560 4.208370 4.871166 17 H 1.094654 2.149382 3.460146 4.595246 4.818733 6 7 8 9 10 6 C 0.000000 7 C 1.396612 0.000000 8 H 2.149876 1.087289 0.000000 9 H 1.086925 2.152158 2.466739 0.000000 10 H 2.161223 3.408894 4.300750 2.493998 0.000000 11 H 3.389344 3.858683 4.945947 4.294346 2.486676 12 C 4.268759 3.795989 4.686473 5.355613 4.606973 13 O 5.128532 4.377032 5.085718 6.202061 5.747140 14 H 4.776704 4.584227 5.562438 5.839870 4.603327 15 H 4.455095 3.235763 3.443540 5.330732 5.928494 16 H 4.482603 3.266465 3.489681 5.368361 5.939481 17 H 3.986186 2.590216 2.303858 4.639679 5.882115 11 12 13 14 15 11 H 0.000000 12 C 2.611921 0.000000 13 O 3.826702 1.217861 0.000000 14 H 2.235302 1.113980 2.019563 0.000000 15 H 4.981773 3.051929 2.609766 4.143952 0.000000 16 H 4.955987 3.000099 2.606803 4.060763 1.745286 17 H 5.558256 4.119780 3.938666 5.209916 1.779842 16 17 16 H 0.000000 17 H 1.779899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9864305 1.4559447 0.9850528 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3839740706 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000126 0.000148 0.000056 Rot= 1.000000 0.000011 -0.000006 0.000114 Ang= 0.01 deg. 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) = -384.890161753 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005474 -0.000010506 -0.000018681 2 6 0.000039623 0.000007346 0.000018035 3 6 -0.000110021 0.000739344 -0.000153743 4 6 0.000073697 -0.000937194 0.000125636 5 6 0.000007393 0.000000124 -0.000002156 6 6 -0.000002957 -0.000001403 -0.000007729 7 6 -0.000016117 -0.000002292 0.000001776 8 1 -0.000001938 0.000000382 0.000000571 9 1 -0.000002470 -0.000001029 -0.000002729 10 1 0.000002591 -0.000001249 0.000000448 11 1 0.000000754 0.000001623 -0.000002150 12 6 -0.000031135 0.001409227 0.000000535 13 8 0.000038954 -0.001213502 0.000029911 14 1 0.000004145 0.000001484 0.000006075 15 1 -0.000002679 0.000001542 0.000002512 16 1 -0.000002556 0.000002982 0.000003310 17 1 -0.000002760 0.000003123 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409227 RMS 0.000311442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295144 RMS 0.000193173 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 32 out of 61 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 DE= -6.41D-07 DEPred=-6.38D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00225 0.01280 0.01911 0.02007 0.02026 Eigenvalues --- 0.02165 0.02278 0.02379 0.02574 0.02780 Eigenvalues --- 0.04988 0.06175 0.06797 0.11749 0.13876 Eigenvalues --- 0.14581 0.14862 0.15532 0.15746 0.16001 Eigenvalues --- 0.16257 0.18879 0.20886 0.21165 0.22141 Eigenvalues --- 0.23795 0.27955 0.31286 0.32246 0.32756 Eigenvalues --- 0.33722 0.34015 0.34186 0.35188 0.35223 Eigenvalues --- 0.35275 0.35481 0.37104 0.42090 0.44547 Eigenvalues --- 0.47534 0.48341 0.51265 0.880001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.92509539D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98528 0.01472 Iteration 1 RMS(Cart)= 0.00005206 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85067 0.00001 -0.00000 0.00005 0.00005 2.85072 R2 2.06848 -0.00000 -0.00000 -0.00001 -0.00001 2.06847 R3 2.06841 -0.00000 0.00000 -0.00001 -0.00001 2.06840 R4 2.06860 0.00000 -0.00000 0.00001 0.00001 2.06861 R5 2.67983 -0.00002 0.00000 -0.00006 -0.00006 2.67978 R6 2.64374 0.00001 -0.00000 0.00004 0.00004 2.64378 R7 2.65314 0.00001 -0.00000 0.00003 0.00003 2.65316 R8 2.79424 0.00000 0.00000 0.00001 0.00001 2.79425 R9 2.62836 -0.00001 0.00000 -0.00002 -0.00002 2.62834 R10 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R11 2.63661 0.00001 -0.00000 0.00003 0.00003 2.63664 R12 2.05244 0.00000 -0.00000 0.00000 0.00000 2.05244 R13 2.63921 -0.00000 0.00000 -0.00002 -0.00002 2.63920 R14 2.05399 0.00000 0.00000 0.00000 0.00000 2.05399 R15 2.05468 0.00000 -0.00000 0.00000 0.00000 2.05468 R16 2.30142 -0.00001 0.00000 -0.00001 -0.00001 2.30141 R17 2.10512 0.00001 0.00000 0.00002 0.00002 2.10514 A1 1.94494 -0.00000 0.00000 -0.00002 -0.00002 1.94492 A2 1.94858 -0.00000 -0.00001 0.00000 -0.00000 1.94858 A3 1.92516 -0.00000 0.00000 -0.00001 -0.00001 1.92515 A4 1.84543 0.00000 -0.00000 0.00004 0.00004 1.84547 A5 1.89855 -0.00000 0.00001 -0.00002 -0.00002 1.89853 A6 1.89868 0.00000 -0.00000 0.00001 0.00001 1.89869 A7 2.14163 0.00001 -0.00000 0.00004 0.00004 2.14167 A8 2.09037 -0.00001 0.00000 -0.00005 -0.00004 2.09033 A9 2.05119 -0.00000 0.00000 0.00000 0.00000 2.05119 A10 2.09751 0.00001 -0.00000 0.00003 0.00003 2.09754 A11 2.15289 -0.00001 0.00001 -0.00003 -0.00002 2.15287 A12 2.03261 0.00000 -0.00001 0.00000 -0.00000 2.03261 A13 2.11678 -0.00001 0.00000 -0.00002 -0.00002 2.11675 A14 2.07189 0.00000 0.00000 -0.00001 -0.00001 2.07188 A15 2.09452 0.00001 -0.00000 0.00003 0.00003 2.09455 A16 2.07416 0.00000 0.00000 0.00000 0.00000 2.07416 A17 2.10346 -0.00000 -0.00000 -0.00002 -0.00002 2.10344 A18 2.10556 0.00000 0.00000 0.00001 0.00002 2.10558 A19 2.09940 0.00000 0.00000 0.00001 0.00001 2.09941 A20 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 A21 2.08750 -0.00000 -0.00000 -0.00002 -0.00002 2.08749 A22 2.12731 -0.00000 -0.00000 -0.00002 -0.00002 2.12729 A23 2.07258 0.00000 0.00000 0.00002 0.00002 2.07260 A24 2.08330 0.00000 -0.00000 -0.00000 -0.00000 2.08330 A25 2.20950 0.00000 0.00001 -0.00004 -0.00003 2.20947 A26 1.98008 0.00001 0.00000 0.00001 0.00001 1.98009 A27 2.09347 0.00001 -0.00001 0.00002 0.00001 2.09348 D1 -1.07380 0.00000 0.00012 -0.00004 0.00008 -1.07373 D2 2.06823 -0.00001 0.00012 -0.00002 0.00011 2.06834 D3 0.98546 0.00001 0.00011 -0.00000 0.00011 0.98557 D4 -2.15569 -0.00000 0.00012 0.00003 0.00014 -2.15555 D5 3.09873 0.00001 0.00011 0.00001 0.00011 3.09884 D6 -0.04242 -0.00000 0.00011 0.00003 0.00014 -0.04228 D7 3.13586 0.00015 -0.00001 0.00003 0.00002 3.13588 D8 0.01447 -0.00021 -0.00000 -0.00005 -0.00005 0.01442 D9 -0.00617 0.00016 -0.00001 -0.00000 -0.00001 -0.00618 D10 -3.12756 -0.00020 -0.00001 -0.00007 -0.00008 -3.12764 D11 -3.13479 -0.00005 -0.00000 -0.00003 -0.00003 -3.13483 D12 0.00469 -0.00003 -0.00001 -0.00003 -0.00003 0.00465 D13 0.00722 -0.00006 0.00000 -0.00001 -0.00001 0.00721 D14 -3.13648 -0.00004 -0.00000 -0.00000 -0.00001 -3.13649 D15 0.00072 -0.00016 0.00001 0.00001 0.00002 0.00074 D16 -3.14058 -0.00014 0.00001 0.00002 0.00003 -3.14055 D17 3.12346 0.00017 0.00001 0.00008 0.00009 3.12355 D18 -0.01783 0.00020 0.00001 0.00009 0.00010 -0.01774 D19 0.08521 -0.00095 -0.00000 0.00007 0.00007 0.08528 D20 -3.07426 0.00017 -0.00002 0.00007 0.00005 -3.07420 D21 -3.03687 -0.00130 -0.00000 0.00000 0.00000 -3.03687 D22 0.08684 -0.00017 -0.00001 -0.00000 -0.00002 0.08683 D23 0.00392 0.00006 -0.00001 -0.00001 -0.00001 0.00390 D24 -3.13933 0.00004 -0.00001 -0.00002 -0.00003 -3.13935 D25 -3.13798 0.00004 -0.00001 -0.00002 -0.00002 -3.13800 D26 0.00196 0.00002 -0.00000 -0.00003 -0.00004 0.00193 D27 -0.00295 0.00003 -0.00000 -0.00000 -0.00000 -0.00295 D28 3.13846 -0.00001 0.00000 -0.00001 -0.00000 3.13845 D29 3.14030 0.00005 -0.00000 0.00001 0.00001 3.14031 D30 -0.00148 0.00001 0.00000 0.00001 0.00001 -0.00147 D31 -0.00274 -0.00003 0.00000 0.00001 0.00001 -0.00273 D32 3.14098 -0.00006 0.00001 0.00000 0.00001 3.14099 D33 3.13904 0.00001 -0.00000 0.00001 0.00001 3.13905 D34 -0.00043 -0.00001 0.00000 0.00001 0.00001 -0.00042 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.807108D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4181 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4787 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2179 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.4367 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.6455 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3034 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.7354 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7788 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7866 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7062 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.7695 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5243 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1785 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.3518 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4602 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2824 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.7103 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0073 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8406 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.5195 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6399 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.287 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1079 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6051 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8858 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7498 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3643 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.5952 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.45 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.947 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -61.5244 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.5011 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 56.4626 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -123.512 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 177.5439 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -2.4306 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.6715 -DE/DX = 0.0001 ! ! D8 D(1,2,3,12) 0.829 -DE/DX = -0.0002 ! ! D9 D(7,2,3,4) -0.3534 -DE/DX = 0.0002 ! ! D10 D(7,2,3,12) -179.1959 -DE/DX = -0.0002 ! ! D11 D(1,2,7,6) -179.6105 -DE/DX = -0.0001 ! ! D12 D(1,2,7,8) 0.2686 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.4137 -DE/DX = -0.0001 ! ! D14 D(3,2,7,8) -179.7072 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.041 -DE/DX = -0.0002 ! ! D16 D(2,3,4,11) -179.9418 -DE/DX = -0.0001 ! ! D17 D(12,3,4,5) 178.961 -DE/DX = 0.0002 ! ! D18 D(12,3,4,11) -1.0218 -DE/DX = 0.0002 ! ! D19 D(2,3,12,13) 4.8822 -DE/DX = -0.0009 ! ! D20 D(2,3,12,14) -176.1419 -DE/DX = 0.0002 ! ! D21 D(4,3,12,13) -174.0001 -DE/DX = -0.0013 ! ! D22 D(4,3,12,14) 4.9758 -DE/DX = -0.0002 ! ! D23 D(3,4,5,6) 0.2245 -DE/DX = 0.0001 ! ! D24 D(3,4,5,10) -179.8701 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.7929 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.1125 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.1691 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.8203 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.9257 -DE/DX = 0.0001 ! ! D30 D(10,5,6,9) -0.085 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1569 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.9648 -DE/DX = -0.0001 ! ! D33 D(9,6,7,2) 179.8537 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01116674 RMS(Int)= 0.00772032 Iteration 2 RMS(Cart)= 0.00024374 RMS(Int)= 0.00771598 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00771598 Iteration 1 RMS(Cart)= 0.00473073 RMS(Int)= 0.00326906 Iteration 2 RMS(Cart)= 0.00200598 RMS(Int)= 0.00364631 Iteration 3 RMS(Cart)= 0.00085050 RMS(Int)= 0.00399708 Iteration 4 RMS(Cart)= 0.00036060 RMS(Int)= 0.00417090 Iteration 5 RMS(Cart)= 0.00015289 RMS(Int)= 0.00424844 Iteration 6 RMS(Cart)= 0.00006482 RMS(Int)= 0.00428195 Iteration 7 RMS(Cart)= 0.00002748 RMS(Int)= 0.00429628 Iteration 8 RMS(Cart)= 0.00001165 RMS(Int)= 0.00430237 Iteration 9 RMS(Cart)= 0.00000494 RMS(Int)= 0.00430496 Iteration 10 RMS(Cart)= 0.00000209 RMS(Int)= 0.00430606 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00430652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001114 -0.266255 0.004267 2 6 0 -0.004147 -0.108305 1.504507 3 6 0 1.186053 0.036076 2.262024 4 6 0 1.119397 0.200741 3.654841 5 6 0 -0.099913 0.210291 4.323924 6 6 0 -1.273681 0.053727 3.586232 7 6 0 -1.218264 -0.102536 2.199606 8 1 0 -2.142451 -0.219742 1.638943 9 1 0 -2.237694 0.055873 4.088318 10 1 0 -0.136476 0.337425 5.401943 11 1 0 2.046571 0.320893 4.211790 12 6 0 2.534229 0.084423 1.656627 13 8 0 2.792665 0.168310 0.469205 14 1 0 3.354024 0.146967 2.408293 15 1 0 0.436207 0.607524 -0.489080 16 1 0 0.606892 -1.120221 -0.310562 17 1 0 -1.022168 -0.405192 -0.365097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508535 0.000000 3 C 2.568703 1.418187 0.000000 4 C 3.847118 2.445771 1.404099 0.000000 5 C 4.346987 2.838977 2.436286 1.390856 0.000000 6 C 3.814746 2.443675 2.793587 2.398571 1.395146 7 C 2.515506 1.399027 2.409118 2.770261 2.421012 8 H 2.694375 2.145422 3.395970 3.857500 3.400885 9 H 4.667496 3.419322 3.880435 3.388060 2.156261 10 H 5.433016 3.925073 3.420378 2.155984 1.086105 11 H 4.716037 3.423308 2.150162 1.088246 2.152254 12 C 3.046512 2.550223 1.478656 2.451150 3.750869 13 O 2.865347 2.995083 2.410993 3.598493 4.819505 14 H 4.148137 3.487019 2.175727 2.559361 3.950105 15 H 1.094592 2.163496 2.908160 4.219514 4.859036 16 H 1.094553 2.166061 2.879350 4.210941 4.873223 17 H 1.094662 2.149402 3.460163 4.594927 4.818329 6 7 8 9 10 6 C 0.000000 7 C 1.396503 0.000000 8 H 2.149763 1.087291 0.000000 9 H 1.086929 2.152106 2.466672 0.000000 10 H 2.161140 3.408635 4.300529 2.493993 0.000000 11 H 3.389214 3.858409 4.945678 4.294229 2.486449 12 C 4.269016 3.796181 4.686595 5.355855 4.606959 13 O 5.124856 4.376665 5.086673 6.197993 5.739370 14 H 4.776178 4.583843 5.562159 5.839356 4.602369 15 H 4.454052 3.235815 3.444174 5.329787 5.924954 16 H 4.483270 3.266163 3.488599 5.368893 5.942226 17 H 3.985833 2.589934 2.303389 4.639287 5.881725 11 12 13 14 15 11 H 0.000000 12 C 2.612008 0.000000 13 O 3.819278 1.218112 0.000000 14 H 2.234342 1.113991 2.018822 0.000000 15 H 4.977309 3.046210 2.581494 4.137697 0.000000 16 H 4.959955 3.005933 2.654422 4.067515 1.745310 17 H 5.558080 4.120080 3.946887 5.210338 1.779839 16 17 16 H 0.000000 17 H 1.779909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9796810 1.4570154 0.9858650 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3665039560 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001462 0.014693 0.000680 Rot= 0.999994 -0.001701 -0.000189 -0.002874 Ang= -0.38 deg. 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) = -384.889567001 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043029 0.000269666 -0.000085692 2 6 0.000078817 -0.000437814 0.000140958 3 6 -0.000873810 -0.000232181 -0.000308880 4 6 0.000494740 -0.002262385 0.000121876 5 6 -0.000089243 0.000335305 -0.000053185 6 6 -0.000032756 0.000060947 0.000089601 7 6 0.000038858 0.000142245 -0.000134612 8 1 0.000001806 0.000006331 -0.000006078 9 1 0.000005850 -0.000074364 0.000006950 10 1 0.000017899 0.000060572 -0.000012728 11 1 0.000013806 -0.000218438 0.000052790 12 6 -0.000182442 0.011231497 0.000190823 13 8 0.000106047 -0.005242334 -0.000020459 14 1 0.000323303 -0.003155601 -0.000034170 15 1 -0.000072363 -0.000060790 0.000226844 16 1 0.000052982 -0.000181158 -0.000161253 17 1 0.000073479 -0.000241499 -0.000012785 ------------------------------------------------------------------- Cartesian Forces: Max 0.011231497 RMS 0.001829960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005247312 RMS 0.000940958 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00225 0.01285 0.01913 0.02007 0.02027 Eigenvalues --- 0.02165 0.02278 0.02379 0.02573 0.02780 Eigenvalues --- 0.05009 0.06175 0.06797 0.11748 0.13876 Eigenvalues --- 0.14580 0.14862 0.15532 0.15746 0.16001 Eigenvalues --- 0.16257 0.18870 0.20878 0.21145 0.22140 Eigenvalues --- 0.23794 0.27946 0.31287 0.32246 0.32756 Eigenvalues --- 0.33722 0.34015 0.34186 0.35188 0.35223 Eigenvalues --- 0.35275 0.35481 0.37093 0.42087 0.44544 Eigenvalues --- 0.47534 0.48340 0.51247 0.879991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72510677D-04 EMin= 2.25131137D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02030974 RMS(Int)= 0.00063223 Iteration 2 RMS(Cart)= 0.00060067 RMS(Int)= 0.00014355 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014355 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85072 0.00005 0.00000 0.00051 0.00051 2.85122 R2 2.06848 -0.00018 0.00000 -0.00017 -0.00017 2.06831 R3 2.06841 0.00022 0.00000 0.00010 0.00010 2.06851 R4 2.06861 -0.00003 0.00000 0.00004 0.00004 2.06865 R5 2.67998 -0.00021 0.00000 -0.00095 -0.00095 2.67903 R6 2.64378 -0.00007 0.00000 0.00012 0.00012 2.64390 R7 2.65336 -0.00019 0.00000 -0.00030 -0.00030 2.65306 R8 2.79425 0.00026 0.00000 0.00097 0.00097 2.79522 R9 2.62834 0.00007 0.00000 0.00016 0.00015 2.62849 R10 2.05649 0.00001 0.00000 -0.00001 -0.00001 2.05648 R11 2.63644 0.00007 0.00000 0.00030 0.00030 2.63674 R12 2.05244 -0.00001 0.00000 0.00000 0.00000 2.05244 R13 2.63901 0.00013 0.00000 0.00021 0.00021 2.63922 R14 2.05400 -0.00000 0.00000 0.00002 0.00002 2.05402 R15 2.05468 0.00000 0.00000 0.00003 0.00003 2.05471 R16 2.30190 -0.00032 0.00000 -0.00069 -0.00069 2.30121 R17 2.10514 0.00004 0.00000 0.00022 0.00022 2.10536 A1 1.94492 -0.00024 0.00000 -0.00177 -0.00177 1.94315 A2 1.94858 0.00015 0.00000 0.00124 0.00124 1.94981 A3 1.92515 0.00008 0.00000 0.00045 0.00045 1.92560 A4 1.84547 0.00006 0.00000 0.00085 0.00085 1.84632 A5 1.89853 0.00013 0.00000 -0.00013 -0.00013 1.89840 A6 1.89869 -0.00018 0.00000 -0.00064 -0.00064 1.89805 A7 2.14145 -0.00015 0.00000 -0.00040 -0.00040 2.14105 A8 2.09012 0.00018 0.00000 0.00056 0.00056 2.09067 A9 2.05162 -0.00003 0.00000 -0.00016 -0.00016 2.05146 A10 2.09665 0.00025 0.00000 0.00132 0.00130 2.09795 A11 2.15295 -0.00014 0.00000 -0.00065 -0.00066 2.15229 A12 2.03262 -0.00008 0.00000 -0.00034 -0.00035 2.03228 A13 2.11720 -0.00016 0.00000 -0.00103 -0.00104 2.11615 A14 2.07165 0.00010 0.00000 0.00059 0.00059 2.07224 A15 2.09434 0.00006 0.00000 0.00045 0.00045 2.09479 A16 2.07421 0.00001 0.00000 0.00023 0.00022 2.07443 A17 2.10342 -0.00003 0.00000 -0.00040 -0.00040 2.10302 A18 2.10555 0.00002 0.00000 0.00018 0.00018 2.10574 A19 2.09924 -0.00001 0.00000 0.00023 0.00022 2.09946 A20 2.09637 0.00000 0.00000 0.00004 0.00004 2.09641 A21 2.08757 0.00000 0.00000 -0.00025 -0.00025 2.08732 A22 2.12731 -0.00007 0.00000 -0.00049 -0.00049 2.12682 A23 2.07260 0.00003 0.00000 0.00041 0.00041 2.07301 A24 2.08327 0.00004 0.00000 0.00008 0.00008 2.08335 A25 2.20781 0.00033 0.00000 0.00126 0.00052 2.20834 A26 1.97855 0.00042 0.00000 0.00315 0.00242 1.98097 A27 2.09180 -0.00002 0.00000 0.00223 0.00150 2.09330 D1 -1.07416 -0.00004 0.00000 -0.03263 -0.03263 -1.10680 D2 2.06878 -0.00008 0.00000 -0.03262 -0.03262 2.03616 D3 0.98513 -0.00002 0.00000 -0.03192 -0.03192 0.95321 D4 -2.15511 -0.00006 0.00000 -0.03190 -0.03190 -2.18702 D5 3.09840 -0.00009 0.00000 -0.03160 -0.03160 3.06681 D6 -0.04184 -0.00013 0.00000 -0.03158 -0.03158 -0.07342 D7 3.12402 0.00048 0.00000 0.00559 0.00559 3.12961 D8 0.03139 -0.00035 0.00000 -0.00254 -0.00254 0.02886 D9 -0.01889 0.00052 0.00000 0.00557 0.00558 -0.01331 D10 -3.11152 -0.00031 0.00000 -0.00255 -0.00255 -3.11407 D11 -3.13054 -0.00012 0.00000 0.00213 0.00214 -3.12840 D12 0.00702 -0.00008 0.00000 0.00164 0.00164 0.00866 D13 0.01233 -0.00015 0.00000 0.00215 0.00215 0.01448 D14 -3.13329 -0.00012 0.00000 0.00165 0.00165 -3.13164 D15 0.01375 -0.00062 0.00000 -0.01090 -0.01090 0.00285 D16 -3.12947 -0.00047 0.00000 -0.00892 -0.00893 -3.13839 D17 3.10966 0.00015 0.00000 -0.00333 -0.00333 3.10634 D18 -0.03356 0.00030 0.00000 -0.00135 -0.00135 -0.03491 D19 0.16213 -0.00444 0.00000 0.00790 0.00789 0.17002 D20 -3.08809 0.00347 0.00000 0.07960 0.07961 -3.00848 D21 -2.93216 -0.00525 0.00000 0.00000 0.00000 -2.93216 D22 0.10081 0.00265 0.00000 0.07170 0.07172 0.17253 D23 -0.00120 0.00032 0.00000 0.00815 0.00815 0.00695 D24 3.14033 0.00021 0.00000 0.00500 0.00500 -3.13786 D25 -3.14114 0.00017 0.00000 0.00615 0.00615 -3.13499 D26 0.00038 0.00006 0.00000 0.00300 0.00300 0.00338 D27 -0.00564 0.00005 0.00000 -0.00032 -0.00032 -0.00596 D28 3.13930 -0.00011 0.00000 -0.00376 -0.00376 3.13553 D29 3.13602 0.00017 0.00000 0.00284 0.00284 3.13886 D30 -0.00223 0.00000 0.00000 -0.00061 -0.00061 -0.00283 D31 -0.00014 -0.00013 0.00000 -0.00486 -0.00486 -0.00500 D32 -3.13767 -0.00017 0.00000 -0.00436 -0.00436 3.14115 D33 3.13813 0.00003 0.00000 -0.00143 -0.00144 3.13669 D34 0.00059 -0.00001 0.00000 -0.00094 -0.00094 -0.00034 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.121618 0.001800 NO RMS Displacement 0.020326 0.001200 NO Predicted change in Energy=-2.406881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000214 -0.265083 0.004553 2 6 0 -0.004472 -0.104824 1.504813 3 6 0 1.184476 0.045909 2.262114 4 6 0 1.118930 0.205794 3.655378 5 6 0 -0.100857 0.217132 4.323733 6 6 0 -1.274407 0.057458 3.586060 7 6 0 -1.218714 -0.103301 2.199847 8 1 0 -2.142480 -0.226964 1.639850 9 1 0 -2.238431 0.057444 4.088155 10 1 0 -0.137521 0.345124 5.401647 11 1 0 2.046293 0.322535 4.212729 12 6 0 2.532879 0.096038 1.656116 13 8 0 2.791388 0.183941 0.469376 14 1 0 3.357408 0.082610 2.405252 15 1 0 0.403879 0.624170 -0.489636 16 1 0 0.637580 -1.096809 -0.311929 17 1 0 -1.016034 -0.441174 -0.362275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508802 0.000000 3 C 2.568224 1.417682 0.000000 4 C 3.847307 2.446108 1.403939 0.000000 5 C 4.347190 2.838883 2.435503 1.390938 0.000000 6 C 3.815217 2.443494 2.792682 2.398931 1.395305 7 C 2.516202 1.399092 2.408623 2.771045 2.421399 8 H 2.695698 2.145748 3.395631 3.858294 3.401275 9 H 4.668122 3.419147 3.879543 3.388389 2.156437 10 H 5.433226 3.924981 3.419631 2.155816 1.086106 11 H 4.715982 3.423607 2.150384 1.088243 2.152600 12 C 3.045072 2.549782 1.479167 2.451192 3.750655 13 O 2.865019 2.995387 2.411457 3.598361 4.818947 14 H 4.141859 3.485421 2.177951 2.566861 3.957053 15 H 1.094504 2.162408 2.918192 4.226993 4.856846 16 H 1.094607 2.167214 2.868902 4.203331 4.874535 17 H 1.094683 2.149978 3.459322 4.595451 4.819708 6 7 8 9 10 6 C 0.000000 7 C 1.396614 0.000000 8 H 2.149926 1.087306 0.000000 9 H 1.086942 2.152062 2.466636 0.000000 10 H 2.161393 3.409045 4.300961 2.494363 0.000000 11 H 3.389695 3.859185 4.946462 4.294724 2.486581 12 C 4.268677 3.796028 4.686532 5.355530 4.606743 13 O 5.124491 4.376980 5.087426 6.197632 5.738623 14 H 4.780027 4.584501 5.561515 5.843477 4.611055 15 H 4.443996 3.224181 3.426818 5.315934 5.922685 16 H 4.492477 3.277485 3.506395 5.381866 5.943476 17 H 3.988075 2.592240 2.307221 4.642112 5.883269 11 12 13 14 15 11 H 0.000000 12 C 2.612343 0.000000 13 O 3.819302 1.217747 0.000000 14 H 2.245787 1.114106 2.019471 0.000000 15 H 4.990064 3.068520 2.610307 4.170970 0.000000 16 H 4.946872 2.981316 2.624814 4.021389 1.745842 17 H 5.558036 4.117922 3.947008 5.201976 1.779700 16 17 16 H 0.000000 17 H 1.779559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9797944 1.4568266 0.9859846 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3623872197 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000950 0.005980 0.000170 Rot= 0.999999 0.000085 -0.000018 -0.001207 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.889808746 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002091 0.000041947 0.000042894 2 6 -0.000130254 -0.000056189 -0.000084634 3 6 -0.000155262 0.001473209 -0.000335900 4 6 0.000154459 -0.001912978 0.000120333 5 6 -0.000052655 0.000009861 0.000001917 6 6 0.000014330 -0.000000612 0.000043656 7 6 0.000103125 0.000052189 0.000002437 8 1 0.000019997 -0.000004847 -0.000010831 9 1 0.000021475 -0.000000134 0.000017022 10 1 -0.000035390 0.000009585 -0.000000318 11 1 -0.000003448 -0.000020801 0.000008228 12 6 0.000187570 0.002982015 0.000336625 13 8 -0.000083026 -0.002489424 -0.000138323 14 1 -0.000074871 -0.000054673 -0.000003303 15 1 -0.000013629 0.000001534 -0.000009382 16 1 0.000020320 -0.000001307 -0.000020436 17 1 0.000029352 -0.000029373 0.000030016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982015 RMS 0.000646772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651635 RMS 0.000396642 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-04 DEPred=-2.41D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.1905D+00 4.0510D-01 Trust test= 1.00D+00 RLast= 1.35D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.01287 0.01915 0.02004 0.02026 Eigenvalues --- 0.02164 0.02278 0.02378 0.02573 0.02780 Eigenvalues --- 0.04968 0.06173 0.06802 0.11749 0.13876 Eigenvalues --- 0.14584 0.14861 0.15532 0.15755 0.16001 Eigenvalues --- 0.16258 0.18882 0.20882 0.21160 0.22139 Eigenvalues --- 0.23794 0.27943 0.31299 0.32251 0.32759 Eigenvalues --- 0.33719 0.34014 0.34185 0.35188 0.35223 Eigenvalues --- 0.35275 0.35481 0.37096 0.42091 0.44546 Eigenvalues --- 0.47534 0.48339 0.51249 0.879931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39632384D-06 EMin= 2.24020909D-03 Quartic linear search produced a step of 0.02607. Iteration 1 RMS(Cart)= 0.00358938 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85122 -0.00004 0.00001 -0.00013 -0.00012 2.85110 R2 2.06831 -0.00000 -0.00000 0.00020 0.00019 2.06851 R3 2.06851 0.00002 0.00000 -0.00017 -0.00017 2.06834 R4 2.06865 -0.00003 0.00000 -0.00008 -0.00008 2.06857 R5 2.67903 0.00002 -0.00002 0.00015 0.00013 2.67916 R6 2.64390 -0.00007 0.00000 -0.00017 -0.00017 2.64373 R7 2.65306 -0.00005 -0.00001 -0.00014 -0.00015 2.65291 R8 2.79522 -0.00004 0.00003 -0.00003 -0.00001 2.79521 R9 2.62849 0.00004 0.00000 0.00009 0.00010 2.62859 R10 2.05648 -0.00000 -0.00000 0.00001 0.00001 2.05649 R11 2.63674 -0.00008 0.00001 -0.00020 -0.00019 2.63655 R12 2.05244 0.00000 0.00000 0.00000 0.00000 2.05245 R13 2.63922 0.00002 0.00001 0.00004 0.00004 2.63926 R14 2.05402 -0.00001 0.00000 -0.00003 -0.00003 2.05399 R15 2.05471 -0.00001 0.00000 -0.00002 -0.00002 2.05469 R16 2.30121 -0.00006 -0.00002 -0.00009 -0.00011 2.30110 R17 2.10536 -0.00006 0.00001 -0.00018 -0.00017 2.10518 A1 1.94315 0.00002 -0.00005 -0.00007 -0.00012 1.94303 A2 1.94981 0.00002 0.00003 0.00040 0.00043 1.95025 A3 1.92560 -0.00003 0.00001 -0.00030 -0.00029 1.92531 A4 1.84632 -0.00001 0.00002 -0.00003 -0.00001 1.84631 A5 1.89840 0.00001 -0.00000 -0.00034 -0.00035 1.89805 A6 1.89805 -0.00001 -0.00002 0.00035 0.00034 1.89839 A7 2.14105 0.00000 -0.00001 0.00016 0.00015 2.14121 A8 2.09067 0.00004 0.00001 -0.00002 -0.00001 2.09067 A9 2.05146 -0.00004 -0.00000 -0.00014 -0.00015 2.05131 A10 2.09795 0.00001 0.00003 -0.00007 -0.00004 2.09791 A11 2.15229 -0.00005 -0.00002 -0.00021 -0.00023 2.15206 A12 2.03228 0.00006 -0.00001 0.00029 0.00028 2.03256 A13 2.11615 0.00001 -0.00003 0.00016 0.00013 2.11629 A14 2.07224 0.00000 0.00002 -0.00005 -0.00003 2.07221 A15 2.09479 -0.00001 0.00001 -0.00011 -0.00010 2.09469 A16 2.07443 -0.00002 0.00001 -0.00009 -0.00008 2.07435 A17 2.10302 0.00004 -0.00001 0.00027 0.00026 2.10328 A18 2.10574 -0.00003 0.00000 -0.00019 -0.00018 2.10555 A19 2.09946 -0.00001 0.00001 -0.00008 -0.00007 2.09939 A20 2.09641 -0.00002 0.00000 -0.00012 -0.00012 2.09629 A21 2.08732 0.00003 -0.00001 0.00019 0.00019 2.08751 A22 2.12682 0.00004 -0.00001 0.00022 0.00021 2.12702 A23 2.07301 -0.00004 0.00001 -0.00022 -0.00021 2.07279 A24 2.08335 -0.00000 0.00000 0.00001 0.00001 2.08336 A25 2.20834 -0.00007 0.00001 -0.00040 -0.00041 2.20793 A26 1.98097 0.00002 0.00006 -0.00015 -0.00011 1.98086 A27 2.09330 0.00012 0.00004 0.00054 0.00056 2.09386 D1 -1.10680 -0.00001 -0.00085 -0.00884 -0.00969 -1.11648 D2 2.03616 -0.00004 -0.00085 -0.00933 -0.01018 2.02598 D3 0.95321 0.00000 -0.00083 -0.00866 -0.00949 0.94372 D4 -2.18702 -0.00003 -0.00083 -0.00915 -0.00998 -2.19700 D5 3.06681 -0.00002 -0.00082 -0.00815 -0.00897 3.05783 D6 -0.07342 -0.00004 -0.00082 -0.00864 -0.00946 -0.08288 D7 3.12961 0.00030 0.00015 0.00028 0.00042 3.13004 D8 0.02886 -0.00042 -0.00007 0.00007 0.00001 0.02886 D9 -0.01331 0.00033 0.00015 0.00076 0.00090 -0.01241 D10 -3.11407 -0.00040 -0.00007 0.00055 0.00049 -3.11359 D11 -3.12840 -0.00010 0.00006 0.00020 0.00025 -3.12815 D12 0.00866 -0.00006 0.00004 0.00056 0.00060 0.00926 D13 0.01448 -0.00013 0.00006 -0.00027 -0.00021 0.01427 D14 -3.13164 -0.00008 0.00004 0.00009 0.00013 -3.13150 D15 0.00285 -0.00034 -0.00028 -0.00085 -0.00113 0.00172 D16 -3.13839 -0.00029 -0.00023 -0.00071 -0.00094 -3.13933 D17 3.10634 0.00033 -0.00009 -0.00067 -0.00075 3.10558 D18 -0.03491 0.00038 -0.00004 -0.00053 -0.00056 -0.03547 D19 0.17002 -0.00195 0.00021 0.00019 0.00040 0.17042 D20 -3.00848 0.00040 0.00208 -0.00030 0.00177 -3.00671 D21 -2.93216 -0.00265 0.00000 0.00000 0.00000 -2.93215 D22 0.17253 -0.00030 0.00187 -0.00049 0.00138 0.17390 D23 0.00695 0.00014 0.00021 0.00041 0.00063 0.00758 D24 -3.13786 0.00010 0.00013 0.00044 0.00057 -3.13729 D25 -3.13499 0.00009 0.00016 0.00027 0.00043 -3.13456 D26 0.00338 0.00005 0.00008 0.00030 0.00037 0.00375 D27 -0.00596 0.00006 -0.00001 0.00008 0.00007 -0.00588 D28 3.13553 -0.00003 -0.00010 -0.00009 -0.00018 3.13535 D29 3.13886 0.00010 0.00007 0.00006 0.00014 3.13899 D30 -0.00283 0.00002 -0.00002 -0.00011 -0.00012 -0.00296 D31 -0.00500 -0.00007 -0.00013 -0.00015 -0.00028 -0.00528 D32 3.14115 -0.00012 -0.00011 -0.00051 -0.00063 3.14052 D33 3.13669 0.00002 -0.00004 0.00002 -0.00002 3.13667 D34 -0.00034 -0.00003 -0.00002 -0.00034 -0.00037 -0.00071 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.016586 0.001800 NO RMS Displacement 0.003589 0.001200 NO Predicted change in Energy=-8.399009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000328 -0.265122 0.004601 2 6 0 -0.004289 -0.104837 1.504793 3 6 0 1.184653 0.045558 2.262295 4 6 0 1.118934 0.204957 3.655526 5 6 0 -0.100973 0.217504 4.323748 6 6 0 -1.274426 0.058778 3.585910 7 6 0 -1.218486 -0.102330 2.199725 8 1 0 -2.142156 -0.225844 1.639559 9 1 0 -2.238468 0.059549 4.087931 10 1 0 -0.137941 0.345628 5.401639 11 1 0 2.046301 0.320551 4.213121 12 6 0 2.533013 0.095250 1.656177 13 8 0 2.790941 0.183433 0.469392 14 1 0 3.357490 0.079767 2.405197 15 1 0 0.395229 0.627965 -0.489981 16 1 0 0.644772 -1.090857 -0.312923 17 1 0 -1.014791 -0.449951 -0.360927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508738 0.000000 3 C 2.568333 1.417749 0.000000 4 C 3.847273 2.446069 1.403858 0.000000 5 C 4.347209 2.838971 2.435567 1.390990 0.000000 6 C 3.815192 2.443577 2.792705 2.398830 1.395202 7 C 2.516064 1.399003 2.408498 2.770797 2.421281 8 H 2.695342 2.145526 3.395456 3.858034 3.401155 9 H 4.668106 3.419237 3.879549 3.388254 2.156257 10 H 5.433245 3.925072 3.419762 2.156022 1.086108 11 H 4.716001 3.423582 2.150297 1.088248 2.152589 12 C 3.045007 2.549677 1.479163 2.451336 3.750835 13 O 2.864394 2.994740 2.411156 3.598266 4.818754 14 H 4.141539 3.485163 2.177799 2.567124 3.957370 15 H 1.094606 2.162345 2.921885 4.229410 4.856612 16 H 1.094517 2.167396 2.866123 4.201494 4.875107 17 H 1.094641 2.149682 3.458957 4.594952 4.819413 6 7 8 9 10 6 C 0.000000 7 C 1.396638 0.000000 8 H 2.149942 1.087295 0.000000 9 H 1.086924 2.152184 2.466831 0.000000 10 H 2.161192 3.408885 4.300780 2.493970 0.000000 11 H 3.389564 3.858940 4.946205 4.294536 2.486788 12 C 4.268699 3.795816 4.686212 5.355533 4.607077 13 O 5.124006 4.376210 5.086477 6.197107 5.738616 14 H 4.780080 4.584204 5.561089 5.843522 4.611657 15 H 4.441240 3.220547 3.420856 5.311943 5.922429 16 H 4.495096 3.280596 3.511040 5.385539 5.944102 17 H 3.987950 2.592156 2.307189 4.642124 5.882940 11 12 13 14 15 11 H 0.000000 12 C 2.612587 0.000000 13 O 3.819529 1.217688 0.000000 14 H 2.246282 1.114016 2.019669 0.000000 15 H 4.993967 3.075695 2.618671 4.178224 0.000000 16 H 4.943828 2.974838 2.615698 4.014645 1.745844 17 H 5.557506 4.117386 3.946417 5.200854 1.779527 16 17 16 H 0.000000 17 H 1.779667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9800647 1.4569344 0.9860809 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3752590382 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000069 0.000186 0.000009 Rot= 1.000000 0.000012 0.000009 0.000135 Ang= 0.02 deg. 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) = -384.889809613 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002630 0.000021121 0.000025377 2 6 -0.000027467 -0.000000644 -0.000019696 3 6 -0.000210457 0.001465869 -0.000397503 4 6 0.000175238 -0.001857624 0.000203267 5 6 0.000003909 -0.000002583 0.000005112 6 6 -0.000007553 -0.000001822 -0.000005082 7 6 0.000010662 -0.000000269 0.000004497 8 1 -0.000002453 -0.000000592 -0.000004493 9 1 0.000000128 0.000001086 0.000000246 10 1 -0.000001758 -0.000000290 -0.000000759 11 1 -0.000000093 -0.000000426 0.000004992 12 6 0.000049210 0.002797615 0.000403394 13 8 0.000005086 -0.002408020 -0.000198265 14 1 -0.000000282 0.000002532 -0.000004920 15 1 0.000001193 -0.000004358 -0.000003019 16 1 0.000001546 -0.000004280 -0.000007080 17 1 0.000000463 -0.000007314 -0.000006066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797615 RMS 0.000621610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576377 RMS 0.000384232 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 33 out of 61 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 DE= -8.67D-07 DEPred=-8.40D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.39D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00217 0.01288 0.01915 0.02011 0.02025 Eigenvalues --- 0.02166 0.02279 0.02384 0.02575 0.02782 Eigenvalues --- 0.04990 0.06165 0.06806 0.11732 0.13873 Eigenvalues --- 0.14529 0.14862 0.15548 0.15802 0.16001 Eigenvalues --- 0.16288 0.18926 0.20881 0.21091 0.22138 Eigenvalues --- 0.23774 0.27878 0.31067 0.32210 0.32742 Eigenvalues --- 0.33701 0.33980 0.34196 0.35193 0.35222 Eigenvalues --- 0.35278 0.35483 0.37084 0.42106 0.44590 Eigenvalues --- 0.47531 0.48314 0.51349 0.881591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.91109057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03416 -0.03416 Iteration 1 RMS(Cart)= 0.00013036 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85110 -0.00001 -0.00000 -0.00003 -0.00004 2.85106 R2 2.06851 -0.00000 0.00001 -0.00001 -0.00000 2.06850 R3 2.06834 0.00001 -0.00001 0.00002 0.00001 2.06835 R4 2.06857 0.00000 -0.00000 0.00001 0.00001 2.06858 R5 2.67916 0.00001 0.00000 0.00004 0.00005 2.67920 R6 2.64373 -0.00001 -0.00001 -0.00001 -0.00001 2.64372 R7 2.65291 -0.00002 -0.00001 -0.00002 -0.00002 2.65288 R8 2.79521 -0.00002 -0.00000 -0.00006 -0.00006 2.79515 R9 2.62859 0.00000 0.00000 0.00001 0.00001 2.62860 R10 2.05649 0.00000 0.00000 0.00001 0.00001 2.05650 R11 2.63655 0.00001 -0.00001 0.00002 0.00001 2.63656 R12 2.05245 -0.00000 0.00000 -0.00000 -0.00000 2.05245 R13 2.63926 0.00000 0.00000 -0.00000 -0.00000 2.63926 R14 2.05399 -0.00000 -0.00000 0.00000 -0.00000 2.05399 R15 2.05469 0.00000 -0.00000 0.00001 0.00001 2.05470 R16 2.30110 0.00002 -0.00000 0.00003 0.00003 2.30112 R17 2.10518 -0.00000 -0.00001 -0.00001 -0.00002 2.10517 A1 1.94303 0.00001 -0.00000 0.00005 0.00004 1.94308 A2 1.95025 0.00000 0.00001 0.00002 0.00003 1.95028 A3 1.92531 0.00001 -0.00001 0.00005 0.00004 1.92535 A4 1.84631 -0.00001 -0.00000 -0.00005 -0.00005 1.84626 A5 1.89805 -0.00000 -0.00001 0.00001 0.00000 1.89805 A6 1.89839 -0.00001 0.00001 -0.00008 -0.00007 1.89832 A7 2.14121 0.00000 0.00001 -0.00002 -0.00001 2.14119 A8 2.09067 0.00001 -0.00000 0.00002 0.00002 2.09069 A9 2.05131 -0.00001 -0.00000 -0.00000 -0.00001 2.05131 A10 2.09791 0.00003 -0.00000 0.00001 0.00001 2.09792 A11 2.15206 -0.00000 -0.00001 0.00000 -0.00000 2.15205 A12 2.03256 -0.00000 0.00001 -0.00002 -0.00001 2.03255 A13 2.11629 -0.00001 0.00000 -0.00001 -0.00001 2.11628 A14 2.07221 0.00001 -0.00000 0.00003 0.00003 2.07224 A15 2.09469 0.00000 -0.00000 -0.00002 -0.00002 2.09467 A16 2.07435 0.00000 -0.00000 0.00001 0.00001 2.07435 A17 2.10328 0.00000 0.00001 0.00000 0.00001 2.10329 A18 2.10555 -0.00000 -0.00001 -0.00001 -0.00001 2.10554 A19 2.09939 0.00000 -0.00000 0.00000 -0.00000 2.09939 A20 2.09629 -0.00000 -0.00000 -0.00001 -0.00001 2.09628 A21 2.08751 -0.00000 0.00001 0.00000 0.00001 2.08752 A22 2.12702 -0.00000 0.00001 -0.00000 0.00001 2.12703 A23 2.07279 -0.00000 -0.00001 -0.00001 -0.00001 2.07278 A24 2.08336 0.00000 0.00000 0.00001 0.00001 2.08337 A25 2.20793 0.00001 -0.00001 -0.00007 -0.00009 2.20784 A26 1.98086 0.00004 -0.00000 0.00009 0.00009 1.98095 A27 2.09386 0.00003 0.00002 -0.00002 -0.00000 2.09386 D1 -1.11648 0.00001 -0.00033 0.00001 -0.00033 -1.11681 D2 2.02598 -0.00001 -0.00035 0.00003 -0.00032 2.02566 D3 0.94372 0.00001 -0.00032 -0.00001 -0.00034 0.94338 D4 -2.19700 -0.00001 -0.00034 0.00001 -0.00033 -2.19733 D5 3.05783 0.00001 -0.00031 -0.00007 -0.00038 3.05745 D6 -0.08288 -0.00001 -0.00032 -0.00005 -0.00037 -0.08326 D7 3.13004 0.00029 0.00001 -0.00007 -0.00006 3.12998 D8 0.02886 -0.00042 0.00000 -0.00000 -0.00000 0.02886 D9 -0.01241 0.00031 0.00003 -0.00009 -0.00006 -0.01247 D10 -3.11359 -0.00040 0.00002 -0.00002 -0.00001 -3.11359 D11 -3.12815 -0.00010 0.00001 0.00002 0.00002 -3.12812 D12 0.00926 -0.00006 0.00002 -0.00001 0.00001 0.00927 D13 0.01427 -0.00012 -0.00001 0.00004 0.00003 0.01430 D14 -3.13150 -0.00008 0.00000 0.00001 0.00001 -3.13149 D15 0.00172 -0.00032 -0.00004 0.00011 0.00007 0.00179 D16 -3.13933 -0.00027 -0.00003 0.00005 0.00002 -3.13931 D17 3.10558 0.00034 -0.00003 0.00004 0.00002 3.10560 D18 -0.03547 0.00039 -0.00002 -0.00001 -0.00003 -0.03550 D19 0.17042 -0.00189 0.00001 -0.00007 -0.00005 0.17037 D20 -3.00671 0.00034 0.00006 -0.00014 -0.00008 -3.00678 D21 -2.93215 -0.00258 0.00000 0.00000 0.00000 -2.93215 D22 0.17390 -0.00034 0.00005 -0.00007 -0.00002 0.17388 D23 0.00758 0.00012 0.00002 -0.00007 -0.00004 0.00754 D24 -3.13729 0.00009 0.00002 -0.00003 -0.00001 -3.13730 D25 -3.13456 0.00008 0.00001 -0.00001 0.00001 -3.13455 D26 0.00375 0.00004 0.00001 0.00003 0.00004 0.00379 D27 -0.00588 0.00007 0.00000 0.00001 0.00001 -0.00587 D28 3.13535 -0.00002 -0.00001 0.00005 0.00004 3.13540 D29 3.13899 0.00010 0.00000 -0.00003 -0.00002 3.13897 D30 -0.00296 0.00002 -0.00000 0.00001 0.00001 -0.00295 D31 -0.00528 -0.00006 -0.00001 0.00001 -0.00000 -0.00528 D32 3.14052 -0.00011 -0.00002 0.00003 0.00001 3.14054 D33 3.13667 0.00002 -0.00000 -0.00004 -0.00004 3.13663 D34 -0.00071 -0.00003 -0.00001 -0.00001 -0.00002 -0.00074 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-5.019384D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4177 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4039 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4792 -DE/DX = 0.0 ! ! R9 R(4,5) 1.391 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2177 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3276 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.741 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3121 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.7856 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7504 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7695 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.682 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.7863 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5317 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2014 -DE/DX = 0.0 ! ! A11 A(2,3,12) 123.3037 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4571 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2542 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.729 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0167 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8515 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.509 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6393 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.286 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1085 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6054 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8694 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7623 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3678 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.5049 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.4949 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9694 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -63.9697 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 116.0803 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 54.0711 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -125.8788 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 175.201 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -4.749 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.3379 -DE/DX = 0.0003 ! ! D8 D(1,2,3,12) 1.6537 -DE/DX = -0.0004 ! ! D9 D(7,2,3,4) -0.7111 -DE/DX = 0.0003 ! ! D10 D(7,2,3,12) -178.3953 -DE/DX = -0.0004 ! ! D11 D(1,2,7,6) -179.2298 -DE/DX = -0.0001 ! ! D12 D(1,2,7,8) 0.5305 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 0.8177 -DE/DX = -0.0001 ! ! D14 D(3,2,7,8) -179.422 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.0986 -DE/DX = -0.0003 ! ! D16 D(2,3,4,11) -179.8706 -DE/DX = -0.0003 ! ! D17 D(12,3,4,5) 177.9368 -DE/DX = 0.0003 ! ! D18 D(12,3,4,11) -2.0324 -DE/DX = 0.0004 ! ! D19 D(2,3,12,13) 9.7644 -DE/DX = -0.0019 ! ! D20 D(2,3,12,14) -172.2716 -DE/DX = 0.0003 ! ! D21 D(4,3,12,13) -168.0001 -DE/DX = -0.0026 ! ! D22 D(4,3,12,14) 9.964 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 0.4343 -DE/DX = 0.0001 ! ! D24 D(3,4,5,10) -179.7537 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.597 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.2151 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.3371 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.6424 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.8511 -DE/DX = 0.0001 ! ! D30 D(10,5,6,9) -0.1694 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.3023 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9388 -DE/DX = -0.0001 ! ! D33 D(9,6,7,2) 179.718 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01117636 RMS(Int)= 0.00772149 Iteration 2 RMS(Cart)= 0.00024359 RMS(Int)= 0.00771715 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00771715 Iteration 1 RMS(Cart)= 0.00473701 RMS(Int)= 0.00327103 Iteration 2 RMS(Cart)= 0.00200972 RMS(Int)= 0.00364855 Iteration 3 RMS(Cart)= 0.00085255 RMS(Int)= 0.00399979 Iteration 4 RMS(Cart)= 0.00036167 RMS(Int)= 0.00417395 Iteration 5 RMS(Cart)= 0.00015343 RMS(Int)= 0.00425169 Iteration 6 RMS(Cart)= 0.00006509 RMS(Int)= 0.00428531 Iteration 7 RMS(Cart)= 0.00002761 RMS(Int)= 0.00429969 Iteration 8 RMS(Cart)= 0.00001171 RMS(Int)= 0.00430581 Iteration 9 RMS(Cart)= 0.00000497 RMS(Int)= 0.00430841 Iteration 10 RMS(Cart)= 0.00000211 RMS(Int)= 0.00430951 Iteration 11 RMS(Cart)= 0.00000089 RMS(Int)= 0.00430998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000580 -0.274353 0.004903 2 6 0 -0.004077 -0.115141 1.505192 3 6 0 1.186497 0.022881 2.262855 4 6 0 1.119947 0.196193 3.654533 5 6 0 -0.100096 0.219311 4.322230 6 6 0 -1.274122 0.063395 3.585001 7 6 0 -1.218566 -0.102216 2.199489 8 1 0 -2.142889 -0.219229 1.638989 9 1 0 -2.238380 0.073203 4.086518 10 1 0 -0.136734 0.354926 5.399216 11 1 0 2.047424 0.312412 4.211820 12 6 0 2.533861 0.080463 1.655298 13 8 0 2.788306 0.260945 0.477965 14 1 0 3.357843 0.067165 2.404888 15 1 0 0.402595 0.615426 -0.488971 16 1 0 0.636353 -1.105718 -0.313120 17 1 0 -1.017252 -0.449663 -0.361024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508718 0.000000 3 C 2.568238 1.417945 0.000000 4 C 3.846660 2.445409 1.404007 0.000000 5 C 4.346598 2.838446 2.436171 1.390992 0.000000 6 C 3.814851 2.443459 2.793628 2.398757 1.395045 7 C 2.515815 1.398998 2.409147 2.770350 2.420822 8 H 2.694952 2.145519 3.395974 3.857602 3.400750 9 H 4.667775 3.419185 3.880472 3.388229 2.156192 10 H 5.432600 3.924536 3.420227 2.156006 1.086109 11 H 4.715588 3.423053 2.150230 1.088251 2.152372 12 C 3.045175 2.549887 1.479132 2.451426 3.750938 13 O 2.878927 2.999007 2.410041 3.588620 4.808635 14 H 4.141929 3.484996 2.176438 2.566406 3.956854 15 H 1.094608 2.162359 2.922012 4.225988 4.853582 16 H 1.094528 2.167407 2.865665 4.203701 4.876938 17 H 1.094650 2.149696 3.458981 4.594502 4.818876 6 7 8 9 10 6 C 0.000000 7 C 1.396480 0.000000 8 H 2.149790 1.087302 0.000000 9 H 1.086926 2.152132 2.466787 0.000000 10 H 2.161022 3.408459 4.300421 2.493884 0.000000 11 H 3.389334 3.858508 4.945789 4.294303 2.486416 12 C 4.269049 3.796080 4.686371 5.355854 4.606987 13 O 5.118205 4.376134 5.088736 6.190676 5.725679 14 H 4.779935 4.584146 5.561176 5.843426 4.610951 15 H 4.439974 3.220402 3.421163 5.310730 5.918571 16 H 4.495786 3.280388 3.510097 5.386164 5.946589 17 H 3.987521 2.591809 2.306558 4.641678 5.882435 11 12 13 14 15 11 H 0.000000 12 C 2.612705 0.000000 13 O 3.806997 1.217960 0.000000 14 H 2.245517 1.114006 2.018652 0.000000 15 H 4.989460 3.070239 2.598507 4.172350 0.000000 16 H 4.947453 2.980307 2.669173 4.021160 1.745824 17 H 5.557329 4.117887 3.961205 5.201812 1.779537 16 17 16 H 0.000000 17 H 1.779639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9687024 1.4586417 0.9873726 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3419453586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000294 0.014916 0.001118 Rot= 0.999995 -0.001721 -0.000011 -0.002832 Ang= -0.38 deg. 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) = -384.888983371 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100251 0.000239935 -0.000090518 2 6 0.000091176 -0.000435436 0.000209280 3 6 -0.001534986 0.000482389 -0.000768392 4 6 0.000796315 -0.003147903 0.000137373 5 6 -0.000139082 0.000320782 -0.000063302 6 6 -0.000049874 0.000074055 0.000144729 7 6 0.000074252 0.000134338 -0.000201657 8 1 0.000000875 0.000006019 -0.000009851 9 1 0.000006662 -0.000074988 0.000007951 10 1 0.000031400 0.000057334 -0.000015686 11 1 0.000013165 -0.000212783 0.000071060 12 6 0.000378594 0.012557054 0.001490980 13 8 -0.000137548 -0.006389629 -0.000647967 14 1 0.000291919 -0.003162545 -0.000295813 15 1 -0.000072375 -0.000022424 0.000217883 16 1 0.000038420 -0.000204729 -0.000142217 17 1 0.000110835 -0.000221469 -0.000043854 ------------------------------------------------------------------- Cartesian Forces: Max 0.012557054 RMS 0.002105110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006511191 RMS 0.001108149 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00217 0.01294 0.01918 0.02012 0.02025 Eigenvalues --- 0.02166 0.02279 0.02384 0.02575 0.02782 Eigenvalues --- 0.05015 0.06166 0.06806 0.11732 0.13873 Eigenvalues --- 0.14528 0.14862 0.15548 0.15801 0.16001 Eigenvalues --- 0.16288 0.18916 0.20868 0.21070 0.22137 Eigenvalues --- 0.23773 0.27866 0.31067 0.32209 0.32741 Eigenvalues --- 0.33701 0.33980 0.34196 0.35193 0.35222 Eigenvalues --- 0.35278 0.35483 0.37072 0.42102 0.44585 Eigenvalues --- 0.47532 0.48312 0.51327 0.881591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72699586D-04 EMin= 2.16907791D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01982016 RMS(Int)= 0.00061323 Iteration 2 RMS(Cart)= 0.00058251 RMS(Int)= 0.00014347 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014347 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85106 0.00008 0.00000 0.00014 0.00014 2.85121 R2 2.06851 -0.00014 0.00000 -0.00016 -0.00016 2.06835 R3 2.06836 0.00022 0.00000 0.00032 0.00032 2.06868 R4 2.06859 -0.00005 0.00000 0.00005 0.00005 2.06863 R5 2.67953 -0.00036 0.00000 -0.00073 -0.00073 2.67879 R6 2.64372 -0.00011 0.00000 -0.00025 -0.00025 2.64348 R7 2.65319 -0.00032 0.00000 -0.00093 -0.00093 2.65226 R8 2.79515 0.00038 0.00000 0.00106 0.00106 2.79622 R9 2.62859 0.00012 0.00000 0.00051 0.00051 2.62910 R10 2.05650 0.00003 0.00000 0.00005 0.00005 2.05655 R11 2.63625 0.00011 0.00000 0.00029 0.00029 2.63655 R12 2.05245 -0.00001 0.00000 -0.00001 -0.00001 2.05243 R13 2.63897 0.00021 0.00000 0.00043 0.00043 2.63940 R14 2.05399 -0.00000 0.00000 0.00001 0.00001 2.05400 R15 2.05470 0.00000 0.00000 0.00011 0.00011 2.05482 R16 2.30161 -0.00035 0.00000 -0.00057 -0.00057 2.30104 R17 2.10517 0.00005 0.00000 -0.00001 -0.00001 2.10516 A1 1.94308 -0.00026 0.00000 -0.00122 -0.00122 1.94185 A2 1.95028 0.00012 0.00000 0.00126 0.00126 1.95154 A3 1.92534 0.00014 0.00000 0.00095 0.00095 1.92630 A4 1.84626 0.00009 0.00000 0.00071 0.00071 1.84697 A5 1.89805 0.00010 0.00000 -0.00017 -0.00017 1.89789 A6 1.89832 -0.00020 0.00000 -0.00160 -0.00160 1.89672 A7 2.14085 -0.00030 0.00000 -0.00098 -0.00098 2.13988 A8 2.09035 0.00034 0.00000 0.00134 0.00134 2.09169 A9 2.05198 -0.00004 0.00000 -0.00036 -0.00036 2.05161 A10 2.09655 0.00043 0.00000 0.00187 0.00186 2.09840 A11 2.15215 -0.00027 0.00000 -0.00101 -0.00101 2.15114 A12 2.03255 -0.00009 0.00000 -0.00049 -0.00049 2.03206 A13 2.11698 -0.00027 0.00000 -0.00147 -0.00148 2.11549 A14 2.07189 0.00017 0.00000 0.00119 0.00119 2.07308 A15 2.09432 0.00010 0.00000 0.00029 0.00029 2.09461 A16 2.07443 0.00002 0.00000 0.00034 0.00033 2.07477 A17 2.10325 -0.00005 0.00000 -0.00032 -0.00032 2.10293 A18 2.10550 0.00003 0.00000 -0.00002 -0.00002 2.10548 A19 2.09912 -0.00001 0.00000 0.00022 0.00021 2.09933 A20 2.09641 0.00000 0.00000 -0.00011 -0.00011 2.09630 A21 2.08765 0.00001 0.00000 -0.00010 -0.00010 2.08755 A22 2.12706 -0.00012 0.00000 -0.00053 -0.00053 2.12653 A23 2.07278 0.00005 0.00000 0.00030 0.00030 2.07308 A24 2.08333 0.00007 0.00000 0.00022 0.00022 2.08356 A25 2.20572 0.00033 0.00000 0.00037 -0.00036 2.20536 A26 1.97895 0.00060 0.00000 0.00465 0.00392 1.98287 A27 2.09172 0.00004 0.00000 0.00270 0.00197 2.09369 D1 -1.11724 -0.00002 0.00000 -0.03122 -0.03122 -1.14846 D2 2.02610 -0.00008 0.00000 -0.03138 -0.03138 1.99472 D3 0.94295 -0.00000 0.00000 -0.03031 -0.03031 0.91263 D4 -2.19689 -0.00006 0.00000 -0.03047 -0.03048 -2.22737 D5 3.05702 -0.00007 0.00000 -0.03084 -0.03084 3.02618 D6 -0.08282 -0.00013 0.00000 -0.03100 -0.03100 -0.11382 D7 3.11813 0.00061 0.00000 0.00466 0.00466 3.12279 D8 0.04583 -0.00055 0.00000 -0.00196 -0.00195 0.04388 D9 -0.02518 0.00067 0.00000 0.00482 0.00482 -0.02036 D10 -3.09748 -0.00049 0.00000 -0.00179 -0.00179 -3.09927 D11 -3.12384 -0.00017 0.00000 0.00245 0.00245 -3.12139 D12 0.01164 -0.00010 0.00000 0.00182 0.00183 0.01346 D13 0.01942 -0.00022 0.00000 0.00229 0.00230 0.02172 D14 -3.12829 -0.00016 0.00000 0.00167 0.00167 -3.12662 D15 0.01480 -0.00077 0.00000 -0.00982 -0.00982 0.00498 D16 -3.12824 -0.00059 0.00000 -0.00850 -0.00850 -3.13674 D17 3.09172 0.00031 0.00000 -0.00368 -0.00367 3.08804 D18 -0.05132 0.00048 0.00000 -0.00235 -0.00235 -0.05368 D19 0.24721 -0.00537 0.00000 0.00648 0.00647 0.25368 D20 -3.02064 0.00364 0.00000 0.07810 0.07811 -2.94253 D21 -2.82744 -0.00651 0.00000 0.00000 0.00000 -2.82744 D22 0.18790 0.00250 0.00000 0.07162 0.07164 0.25954 D23 0.00243 0.00038 0.00000 0.00740 0.00739 0.00983 D24 -3.14081 0.00025 0.00000 0.00473 0.00472 -3.13608 D25 -3.13769 0.00020 0.00000 0.00606 0.00606 -3.13164 D26 0.00225 0.00008 0.00000 0.00339 0.00339 0.00564 D27 -0.00856 0.00009 0.00000 -0.00017 -0.00018 -0.00874 D28 3.13624 -0.00012 0.00000 -0.00328 -0.00328 3.13296 D29 3.13468 0.00022 0.00000 0.00250 0.00250 3.13718 D30 -0.00370 0.00001 0.00000 -0.00061 -0.00061 -0.00431 D31 -0.00269 -0.00016 0.00000 -0.00471 -0.00471 -0.00740 D32 -3.13813 -0.00023 0.00000 -0.00408 -0.00408 3.14098 D33 3.13571 0.00004 0.00000 -0.00162 -0.00162 3.13409 D34 0.00028 -0.00002 0.00000 -0.00099 -0.00099 -0.00072 Item Value Threshold Converged? Maximum Force 0.003376 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.118915 0.001800 NO RMS Displacement 0.019845 0.001200 NO Predicted change in Energy=-2.405619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001818 -0.272904 0.005730 2 6 0 -0.004609 -0.111955 1.505900 3 6 0 1.184648 0.031994 2.263802 4 6 0 1.119489 0.201164 3.655560 5 6 0 -0.101306 0.225904 4.322382 6 6 0 -1.275075 0.066974 3.585095 7 6 0 -1.219148 -0.103079 2.199905 8 1 0 -2.143012 -0.226226 1.639845 9 1 0 -2.239331 0.074983 4.086656 10 1 0 -0.138357 0.362627 5.399206 11 1 0 2.046952 0.314017 4.213619 12 6 0 2.532162 0.092031 1.655446 13 8 0 2.785380 0.276102 0.478717 14 1 0 3.360134 0.004238 2.395550 15 1 0 0.372513 0.630450 -0.488757 16 1 0 0.666270 -1.082104 -0.313742 17 1 0 -1.008397 -0.484215 -0.359132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508793 0.000000 3 C 2.567282 1.417557 0.000000 4 C 3.846452 2.445952 1.403516 0.000000 5 C 4.346599 2.838321 2.434960 1.391260 0.000000 6 C 3.815472 2.443185 2.792360 2.399356 1.395200 7 C 2.516745 1.398867 2.408436 2.771411 2.421303 8 H 2.696814 2.145639 3.395484 3.858715 3.401321 9 H 4.668805 3.418952 3.879211 3.388723 2.156269 10 H 5.432599 3.924404 3.419126 2.156049 1.086102 11 H 4.715228 3.423754 2.150556 1.088279 2.152813 12 C 3.042594 2.549349 1.479694 2.451124 3.750416 13 O 2.876341 2.998288 2.410074 3.587916 4.807206 14 H 4.131142 3.482308 2.179649 2.578157 3.967793 15 H 1.094524 2.161491 2.931602 4.232922 4.851311 16 H 1.094698 2.168493 2.855462 4.196135 4.877879 17 H 1.094674 2.150468 3.457701 4.595150 4.821167 6 7 8 9 10 6 C 0.000000 7 C 1.396709 0.000000 8 H 2.150181 1.087362 0.000000 9 H 1.086931 2.152280 2.467162 0.000000 10 H 2.161143 3.408888 4.300951 2.493917 0.000000 11 H 3.389975 3.859588 4.946915 4.294820 2.486675 12 C 4.268398 3.795633 4.686019 5.355205 4.606585 13 O 5.116699 4.375216 5.088181 6.189135 5.724241 14 H 4.785825 4.584716 5.559570 5.849689 4.624914 15 H 4.430387 3.209417 3.404806 5.297611 5.916150 16 H 4.504457 3.291157 3.527193 5.398599 5.947474 17 H 3.991473 2.595834 2.312967 4.646820 5.884944 11 12 13 14 15 11 H 0.000000 12 C 2.613226 0.000000 13 O 3.807388 1.217659 0.000000 14 H 2.264019 1.114002 2.019531 0.000000 15 H 5.001621 3.090564 2.623641 4.199673 0.000000 16 H 4.934818 2.955985 2.638814 3.972066 1.746358 17 H 5.557192 4.114140 3.958891 5.187574 1.779380 16 17 16 H 0.000000 17 H 1.778776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9697039 1.4586508 0.9877831 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3619147765 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001176 0.005792 0.000807 Rot= 0.999999 0.000076 -0.000002 -0.001192 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.889226549 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021369 -0.000136857 -0.000165956 2 6 0.000169318 -0.000042460 0.000074165 3 6 -0.000594324 0.002257264 -0.000782711 4 6 0.000218423 -0.002850192 0.000427520 5 6 -0.000064359 0.000024497 -0.000031783 6 6 0.000052344 0.000008989 0.000053785 7 6 -0.000009929 0.000049211 -0.000018793 8 1 0.000028539 0.000003004 0.000013677 9 1 0.000012815 -0.000013024 0.000002844 10 1 -0.000010446 0.000005341 0.000006898 11 1 -0.000005459 -0.000012121 -0.000021635 12 6 0.000456853 0.004334654 0.000660988 13 8 -0.000178227 -0.003645455 -0.000376285 14 1 -0.000058173 -0.000085956 0.000044344 15 1 -0.000038017 0.000038140 0.000023420 16 1 -0.000005622 0.000039092 0.000038298 17 1 0.000004894 0.000025873 0.000051223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334654 RMS 0.000964411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915036 RMS 0.000585650 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.1905D+00 3.9662D-01 Trust test= 1.01D+00 RLast= 1.32D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.01291 0.01914 0.02005 0.02026 Eigenvalues --- 0.02165 0.02278 0.02381 0.02574 0.02782 Eigenvalues --- 0.04972 0.06157 0.06806 0.11732 0.13875 Eigenvalues --- 0.14528 0.14862 0.15546 0.15823 0.16002 Eigenvalues --- 0.16292 0.18949 0.20867 0.21077 0.22137 Eigenvalues --- 0.23773 0.27871 0.31050 0.32209 0.32742 Eigenvalues --- 0.33705 0.33982 0.34195 0.35194 0.35222 Eigenvalues --- 0.35278 0.35483 0.37074 0.42110 0.44597 Eigenvalues --- 0.47536 0.48314 0.51317 0.881411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41507544D-06 EMin= 2.16496629D-03 Quartic linear search produced a step of 0.03263. Iteration 1 RMS(Cart)= 0.00319219 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85121 0.00006 0.00000 0.00020 0.00021 2.85141 R2 2.06835 0.00001 -0.00001 0.00019 0.00019 2.06854 R3 2.06868 -0.00004 0.00001 -0.00034 -0.00033 2.06835 R4 2.06863 -0.00003 0.00000 -0.00006 -0.00006 2.06858 R5 2.67879 -0.00015 -0.00002 -0.00026 -0.00028 2.67851 R6 2.64348 0.00001 -0.00001 0.00004 0.00003 2.64350 R7 2.65226 0.00006 -0.00003 0.00013 0.00010 2.65236 R8 2.79622 0.00009 0.00003 0.00031 0.00034 2.79656 R9 2.62910 -0.00000 0.00002 -0.00002 -0.00001 2.62909 R10 2.05655 -0.00002 0.00000 -0.00003 -0.00003 2.05652 R11 2.63655 -0.00009 0.00001 -0.00020 -0.00019 2.63636 R12 2.05243 0.00001 -0.00000 0.00002 0.00002 2.05245 R13 2.63940 0.00003 0.00001 -0.00000 0.00001 2.63941 R14 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05397 R15 2.05482 -0.00003 0.00000 -0.00008 -0.00007 2.05474 R16 2.30104 -0.00022 -0.00002 -0.00029 -0.00031 2.30074 R17 2.10516 -0.00001 -0.00000 0.00000 0.00000 2.10516 A1 1.94185 -0.00004 -0.00004 -0.00044 -0.00048 1.94137 A2 1.95154 -0.00001 0.00004 0.00024 0.00028 1.95182 A3 1.92630 -0.00006 0.00003 -0.00053 -0.00050 1.92580 A4 1.84697 0.00004 0.00002 0.00044 0.00046 1.84743 A5 1.89789 0.00002 -0.00001 -0.00049 -0.00049 1.89739 A6 1.89672 0.00005 -0.00005 0.00082 0.00077 1.89749 A7 2.13988 0.00008 -0.00003 0.00046 0.00042 2.14030 A8 2.09169 -0.00003 0.00004 -0.00034 -0.00030 2.09139 A9 2.05161 -0.00005 -0.00001 -0.00011 -0.00012 2.05149 A10 2.09840 0.00005 0.00006 -0.00005 0.00001 2.09841 A11 2.15114 -0.00006 -0.00003 -0.00024 -0.00028 2.15086 A12 2.03206 0.00007 -0.00002 0.00036 0.00034 2.03240 A13 2.11549 -0.00000 -0.00005 0.00016 0.00011 2.11560 A14 2.07308 -0.00002 0.00004 -0.00020 -0.00016 2.07292 A15 2.09461 0.00002 0.00001 0.00004 0.00005 2.09466 A16 2.07477 -0.00003 0.00001 -0.00012 -0.00011 2.07465 A17 2.10293 0.00003 -0.00001 0.00012 0.00011 2.10303 A18 2.10548 0.00001 -0.00000 0.00001 0.00001 2.10549 A19 2.09933 0.00001 0.00001 -0.00004 -0.00003 2.09930 A20 2.09630 -0.00001 -0.00000 -0.00002 -0.00003 2.09628 A21 2.08755 0.00000 -0.00000 0.00006 0.00006 2.08761 A22 2.12653 0.00003 -0.00002 0.00017 0.00016 2.12669 A23 2.07308 -0.00002 0.00001 -0.00011 -0.00010 2.07298 A24 2.08356 -0.00001 0.00001 -0.00006 -0.00005 2.08350 A25 2.20536 0.00007 -0.00001 0.00005 0.00001 2.20537 A26 1.98287 -0.00003 0.00013 -0.00066 -0.00056 1.98231 A27 2.09369 0.00013 0.00006 0.00059 0.00063 2.09432 D1 -1.14846 -0.00002 -0.00102 -0.00759 -0.00861 -1.15708 D2 1.99472 -0.00005 -0.00102 -0.00800 -0.00902 1.98570 D3 0.91263 0.00000 -0.00099 -0.00717 -0.00816 0.90447 D4 -2.22737 -0.00003 -0.00099 -0.00757 -0.00857 -2.23594 D5 3.02618 0.00002 -0.00101 -0.00633 -0.00733 3.01885 D6 -0.11382 -0.00001 -0.00101 -0.00673 -0.00774 -0.12157 D7 3.12279 0.00046 0.00015 0.00106 0.00121 3.12400 D8 0.04388 -0.00063 -0.00006 -0.00028 -0.00034 0.04353 D9 -0.02036 0.00050 0.00016 0.00146 0.00161 -0.01874 D10 -3.09927 -0.00059 -0.00006 0.00011 0.00006 -3.09922 D11 -3.12139 -0.00017 0.00008 -0.00028 -0.00020 -3.12159 D12 0.01346 -0.00009 0.00006 0.00023 0.00029 0.01375 D13 0.02172 -0.00020 0.00007 -0.00067 -0.00059 0.02112 D14 -3.12662 -0.00012 0.00005 -0.00016 -0.00010 -3.12672 D15 0.00498 -0.00051 -0.00032 -0.00149 -0.00181 0.00317 D16 -3.13674 -0.00043 -0.00028 -0.00094 -0.00122 -3.13796 D17 3.08804 0.00050 -0.00012 -0.00026 -0.00037 3.08767 D18 -0.05368 0.00059 -0.00008 0.00029 0.00022 -0.05346 D19 0.25368 -0.00287 0.00021 0.00128 0.00149 0.25518 D20 -2.94253 0.00060 0.00255 0.00084 0.00339 -2.93914 D21 -2.82744 -0.00392 0.00000 0.00000 0.00000 -2.82743 D22 0.25954 -0.00045 0.00234 -0.00044 0.00190 0.26143 D23 0.00983 0.00021 0.00024 0.00067 0.00091 0.01073 D24 -3.13608 0.00014 0.00015 0.00044 0.00060 -3.13549 D25 -3.13164 0.00012 0.00020 0.00011 0.00031 -3.13133 D26 0.00564 0.00005 0.00011 -0.00011 -0.00000 0.00564 D27 -0.00874 0.00010 -0.00001 0.00014 0.00014 -0.00860 D28 3.13296 -0.00004 -0.00011 -0.00033 -0.00044 3.13252 D29 3.13718 0.00016 0.00008 0.00036 0.00045 3.13763 D30 -0.00431 0.00002 -0.00002 -0.00011 -0.00013 -0.00444 D31 -0.00740 -0.00010 -0.00015 -0.00012 -0.00028 -0.00768 D32 3.14098 -0.00017 -0.00013 -0.00064 -0.00077 3.14021 D33 3.13409 0.00004 -0.00005 0.00035 0.00029 3.13439 D34 -0.00072 -0.00004 -0.00003 -0.00017 -0.00020 -0.00092 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.015268 0.001800 NO RMS Displacement 0.003192 0.001200 NO Predicted change in Energy=-9.216683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001858 -0.273234 0.005639 2 6 0 -0.004220 -0.111744 1.505863 3 6 0 1.184769 0.032371 2.263875 4 6 0 1.119419 0.200552 3.655796 5 6 0 -0.101456 0.226269 4.322425 6 6 0 -1.275067 0.068237 3.584882 7 6 0 -1.218852 -0.102053 2.199726 8 1 0 -2.142601 -0.225218 1.639556 9 1 0 -2.239399 0.076593 4.086255 10 1 0 -0.138667 0.362760 5.399284 11 1 0 2.046912 0.312398 4.213975 12 6 0 2.532440 0.091673 1.655355 13 8 0 2.785680 0.276346 0.478891 14 1 0 3.359981 0.000646 2.395553 15 1 0 0.364434 0.633342 -0.489194 16 1 0 0.672239 -1.077028 -0.314497 17 1 0 -1.007341 -0.491912 -0.357601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508902 0.000000 3 C 2.567548 1.417409 0.000000 4 C 3.846694 2.445876 1.403566 0.000000 5 C 4.346817 2.838438 2.435077 1.391255 0.000000 6 C 3.815510 2.443310 2.792336 2.399187 1.395101 7 C 2.516635 1.398882 2.408231 2.771141 2.421202 8 H 2.696423 2.145559 3.395220 3.858404 3.401162 9 H 4.668730 3.419052 3.879169 3.388557 2.156149 10 H 5.432829 3.924533 3.419273 2.156118 1.086112 11 H 4.715432 3.423582 2.150487 1.088263 2.152826 12 C 3.042788 2.549190 1.479875 2.451581 3.750838 13 O 2.876746 2.998137 2.410105 3.588160 4.807370 14 H 4.130821 3.481670 2.179425 2.578428 3.968033 15 H 1.094623 2.161321 2.934877 4.235357 4.851230 16 H 1.094523 2.168658 2.853324 4.194688 4.878343 17 H 1.094644 2.150180 3.457218 4.594558 4.820690 6 7 8 9 10 6 C 0.000000 7 C 1.396716 0.000000 8 H 2.150122 1.087324 0.000000 9 H 1.086914 2.152307 2.467143 0.000000 10 H 2.161065 3.408815 4.300816 2.493794 0.000000 11 H 3.389825 3.859298 4.946583 4.294691 2.486815 12 C 4.268575 3.795532 4.685795 5.355366 4.607093 13 O 5.116654 4.375012 5.087894 6.189054 5.724468 14 H 4.785681 4.584169 5.558863 5.849555 4.625372 15 H 4.427798 3.205914 3.399106 5.293831 5.916121 16 H 4.506527 3.293648 3.530896 5.401397 5.947928 17 H 3.991067 2.595505 2.312699 4.646399 5.884452 11 12 13 14 15 11 H 0.000000 12 C 2.613618 0.000000 13 O 3.807615 1.217498 0.000000 14 H 2.264509 1.114003 2.019758 0.000000 15 H 5.005351 3.097216 2.631933 4.206586 0.000000 16 H 4.932270 2.950682 2.632056 3.966070 1.746604 17 H 5.556499 4.113710 3.959412 5.186132 1.779123 16 17 16 H 0.000000 17 H 1.779102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9695903 1.4585817 0.9877717 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3612963930 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000405 0.000408 -0.000060 Rot= 1.000000 0.000011 0.000027 0.000074 Ang= 0.01 deg. 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) = -384.889227498 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000887 -0.000007203 -0.000042128 2 6 0.000072114 0.000013416 0.000046050 3 6 -0.000506905 0.002193456 -0.000799544 4 6 0.000274067 -0.002749233 0.000376015 5 6 0.000015184 -0.000002600 -0.000006954 6 6 -0.000005467 -0.000007022 -0.000013379 7 6 -0.000030984 -0.000000862 0.000005607 8 1 -0.000001721 0.000000732 0.000003843 9 1 -0.000003740 0.000000783 -0.000002762 10 1 0.000001986 -0.000001206 0.000000139 11 1 0.000003221 0.000002727 -0.000007294 12 6 0.000305870 0.004084500 0.000966244 13 8 -0.000134672 -0.003536970 -0.000543874 14 1 0.000007227 0.000001305 0.000007640 15 1 -0.000002693 0.000001202 0.000001505 16 1 0.000000467 0.000002722 0.000004431 17 1 0.000005160 0.000004253 0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084500 RMS 0.000929135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824168 RMS 0.000570441 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 34 out of 61 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 DE= -9.49D-07 DEPred=-9.22D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.10D-02 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00208 0.01278 0.01917 0.02025 0.02036 Eigenvalues --- 0.02174 0.02280 0.02418 0.02581 0.02785 Eigenvalues --- 0.04987 0.06160 0.06789 0.11732 0.13951 Eigenvalues --- 0.14527 0.14883 0.15546 0.15813 0.16011 Eigenvalues --- 0.16255 0.18816 0.20765 0.21084 0.22143 Eigenvalues --- 0.23920 0.27866 0.30816 0.32223 0.32762 Eigenvalues --- 0.33699 0.33935 0.34198 0.35193 0.35222 Eigenvalues --- 0.35274 0.35504 0.37110 0.42168 0.44789 Eigenvalues --- 0.47601 0.48327 0.50786 0.874301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.33388524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04872 -0.04872 Iteration 1 RMS(Cart)= 0.00022100 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85141 0.00003 0.00001 0.00010 0.00011 2.85152 R2 2.06854 -0.00000 0.00001 -0.00001 0.00000 2.06854 R3 2.06835 -0.00000 -0.00002 -0.00001 -0.00002 2.06833 R4 2.06858 -0.00001 -0.00000 -0.00001 -0.00002 2.06856 R5 2.67851 -0.00006 -0.00001 -0.00012 -0.00013 2.67838 R6 2.64350 0.00002 0.00000 0.00008 0.00008 2.64358 R7 2.65236 -0.00000 0.00000 0.00003 0.00003 2.65239 R8 2.79656 0.00001 0.00002 0.00003 0.00005 2.79661 R9 2.62909 -0.00001 -0.00000 -0.00003 -0.00003 2.62906 R10 2.05652 -0.00000 -0.00000 -0.00000 -0.00000 2.05652 R11 2.63636 0.00003 -0.00001 0.00006 0.00005 2.63641 R12 2.05245 -0.00000 0.00000 0.00000 0.00000 2.05246 R13 2.63941 0.00000 0.00000 -0.00004 -0.00004 2.63938 R14 2.05397 0.00000 -0.00000 0.00001 0.00000 2.05397 R15 2.05474 -0.00000 -0.00000 -0.00000 -0.00000 2.05474 R16 2.30074 -0.00004 -0.00001 -0.00003 -0.00004 2.30069 R17 2.10516 0.00001 0.00000 0.00003 0.00003 2.10519 A1 1.94137 -0.00000 -0.00002 -0.00000 -0.00003 1.94135 A2 1.95182 -0.00000 0.00001 -0.00001 0.00001 1.95183 A3 1.92580 -0.00000 -0.00002 -0.00002 -0.00004 1.92576 A4 1.84743 0.00000 0.00002 0.00003 0.00005 1.84748 A5 1.89739 0.00000 -0.00002 -0.00001 -0.00003 1.89736 A6 1.89749 0.00000 0.00004 0.00001 0.00005 1.89754 A7 2.14030 0.00001 0.00002 0.00001 0.00004 2.14034 A8 2.09139 0.00001 -0.00001 -0.00004 -0.00005 2.09134 A9 2.05149 -0.00002 -0.00001 0.00002 0.00002 2.05151 A10 2.09841 0.00007 0.00000 0.00006 0.00006 2.09847 A11 2.15086 -0.00003 -0.00001 -0.00007 -0.00008 2.15079 A12 2.03240 0.00001 0.00002 0.00001 0.00002 2.03242 A13 2.11560 -0.00004 0.00001 -0.00006 -0.00006 2.11555 A14 2.07292 0.00001 -0.00001 -0.00002 -0.00003 2.07289 A15 2.09466 0.00003 0.00000 0.00008 0.00008 2.09474 A16 2.07465 -0.00000 -0.00001 0.00002 0.00002 2.07467 A17 2.10303 -0.00000 0.00001 -0.00003 -0.00002 2.10301 A18 2.10549 0.00000 0.00000 0.00000 0.00000 2.10549 A19 2.09930 0.00001 -0.00000 0.00001 0.00001 2.09931 A20 2.09628 -0.00000 -0.00000 0.00001 0.00001 2.09628 A21 2.08761 -0.00001 0.00000 -0.00002 -0.00002 2.08759 A22 2.12669 -0.00001 0.00001 -0.00005 -0.00005 2.12664 A23 2.07298 0.00001 -0.00000 0.00005 0.00005 2.07303 A24 2.08350 0.00000 -0.00000 0.00000 0.00000 2.08350 A25 2.20537 0.00002 0.00000 -0.00016 -0.00016 2.20521 A26 1.98231 0.00007 -0.00003 0.00012 0.00009 1.98240 A27 2.09432 0.00007 0.00003 0.00004 0.00007 2.09439 D1 -1.15708 0.00001 -0.00042 -0.00006 -0.00048 -1.15755 D2 1.98570 -0.00002 -0.00044 -0.00007 -0.00050 1.98519 D3 0.90447 0.00002 -0.00040 -0.00003 -0.00043 0.90405 D4 -2.23594 -0.00002 -0.00042 -0.00004 -0.00045 -2.23639 D5 3.01885 0.00002 -0.00036 -0.00003 -0.00039 3.01845 D6 -0.12157 -0.00002 -0.00038 -0.00004 -0.00042 -0.12199 D7 3.12400 0.00043 0.00006 -0.00023 -0.00017 3.12384 D8 0.04353 -0.00062 -0.00002 -0.00018 -0.00019 0.04334 D9 -0.01874 0.00046 0.00008 -0.00022 -0.00014 -0.01888 D10 -3.09922 -0.00059 0.00000 -0.00017 -0.00017 -3.09938 D11 -3.12159 -0.00016 -0.00001 0.00006 0.00005 -3.12154 D12 0.01375 -0.00009 0.00001 0.00004 0.00005 0.01380 D13 0.02112 -0.00019 -0.00003 0.00005 0.00002 0.02115 D14 -3.12672 -0.00012 -0.00001 0.00003 0.00003 -3.12670 D15 0.00317 -0.00047 -0.00009 0.00026 0.00017 0.00334 D16 -3.13796 -0.00040 -0.00006 0.00019 0.00014 -3.13782 D17 3.08767 0.00051 -0.00002 0.00021 0.00019 3.08786 D18 -0.05346 0.00058 0.00001 0.00015 0.00016 -0.05330 D19 0.25518 -0.00281 0.00007 -0.00005 0.00003 0.25520 D20 -2.93914 0.00050 0.00017 -0.00011 0.00006 -2.93908 D21 -2.82743 -0.00382 0.00000 0.00000 0.00000 -2.82743 D22 0.26143 -0.00051 0.00009 -0.00006 0.00003 0.26146 D23 0.01073 0.00018 0.00004 -0.00012 -0.00007 0.01066 D24 -3.13549 0.00013 0.00003 -0.00008 -0.00005 -3.13554 D25 -3.13133 0.00011 0.00002 -0.00005 -0.00004 -3.13137 D26 0.00564 0.00006 -0.00000 -0.00002 -0.00002 0.00562 D27 -0.00860 0.00010 0.00001 -0.00005 -0.00005 -0.00865 D28 3.13252 -0.00003 -0.00002 0.00006 0.00004 3.13256 D29 3.13763 0.00015 0.00002 -0.00009 -0.00006 3.13756 D30 -0.00444 0.00003 -0.00001 0.00003 0.00002 -0.00442 D31 -0.00768 -0.00009 -0.00001 0.00008 0.00007 -0.00761 D32 3.14021 -0.00016 -0.00004 0.00011 0.00007 3.14027 D33 3.13439 0.00003 0.00001 -0.00003 -0.00002 3.13437 D34 -0.00092 -0.00004 -0.00001 -0.00001 -0.00002 -0.00093 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.739823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4174 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3913 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2175 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2325 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8311 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3401 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.85 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.7126 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7181 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6301 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8281 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5417 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2303 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 123.2354 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4479 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2152 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.7694 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0154 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8689 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.495 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6356 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2812 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1078 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6111 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8501 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7731 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3758 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.3585 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.578 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 119.9957 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -66.2956 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 113.7721 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 51.8225 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -128.1098 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 172.9671 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -6.9653 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.9923 -DE/DX = 0.0004 ! ! D8 D(1,2,3,12) 2.4942 -DE/DX = -0.0006 ! ! D9 D(7,2,3,4) -1.0739 -DE/DX = 0.0005 ! ! D10 D(7,2,3,12) -177.572 -DE/DX = -0.0006 ! ! D11 D(1,2,7,6) -178.854 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 0.7877 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.2103 -DE/DX = -0.0002 ! ! D14 D(3,2,7,8) -179.1481 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.1816 -DE/DX = -0.0005 ! ! D16 D(2,3,4,11) -179.7918 -DE/DX = -0.0004 ! ! D17 D(12,3,4,5) 176.9104 -DE/DX = 0.0005 ! ! D18 D(12,3,4,11) -3.0631 -DE/DX = 0.0006 ! ! D19 D(2,3,12,13) 14.6207 -DE/DX = -0.0028 ! ! D20 D(2,3,12,14) -168.4002 -DE/DX = 0.0005 ! ! D21 D(4,3,12,13) -162.0001 -DE/DX = -0.0038 ! ! D22 D(4,3,12,14) 14.9791 -DE/DX = -0.0005 ! ! D23 D(3,4,5,6) 0.6151 -DE/DX = 0.0002 ! ! D24 D(3,4,5,10) -179.6502 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.4118 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.323 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.4928 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.48 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.7728 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.2543 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.4399 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9205 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.5871 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01119173 RMS(Int)= 0.00772318 Iteration 2 RMS(Cart)= 0.00024337 RMS(Int)= 0.00771882 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00771882 Iteration 1 RMS(Cart)= 0.00474602 RMS(Int)= 0.00327353 Iteration 2 RMS(Cart)= 0.00201480 RMS(Int)= 0.00365139 Iteration 3 RMS(Cart)= 0.00085527 RMS(Int)= 0.00400320 Iteration 4 RMS(Cart)= 0.00036307 RMS(Int)= 0.00417778 Iteration 5 RMS(Cart)= 0.00015413 RMS(Int)= 0.00425575 Iteration 6 RMS(Cart)= 0.00006543 RMS(Int)= 0.00428951 Iteration 7 RMS(Cart)= 0.00002778 RMS(Int)= 0.00430395 Iteration 8 RMS(Cart)= 0.00001179 RMS(Int)= 0.00431010 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00431272 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00431383 Iteration 11 RMS(Cart)= 0.00000090 RMS(Int)= 0.00431430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000342 -0.282400 0.005631 2 6 0 -0.004179 -0.121998 1.506035 3 6 0 1.186616 0.009882 2.263742 4 6 0 1.120522 0.192048 3.654103 5 6 0 -0.100243 0.228137 4.320402 6 6 0 -1.274562 0.072687 3.583812 7 6 0 -1.219010 -0.102072 2.199421 8 1 0 -2.143484 -0.218875 1.639086 9 1 0 -2.238961 0.089921 4.084841 10 1 0 -0.136792 0.372141 5.396307 11 1 0 2.048212 0.304761 4.211777 12 6 0 2.533145 0.077058 1.653446 13 8 0 2.784509 0.352933 0.494316 14 1 0 3.360427 -0.011897 2.394207 15 1 0 0.370902 0.621319 -0.488519 16 1 0 0.663498 -1.091886 -0.315177 17 1 0 -1.010812 -0.491758 -0.357648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508961 0.000000 3 C 2.567439 1.417571 0.000000 4 C 3.845940 2.444949 1.403800 0.000000 5 C 4.346035 2.837690 2.435876 1.391231 0.000000 6 C 3.815082 2.443140 2.793551 2.399087 1.394903 7 C 2.516357 1.398926 2.409088 2.770562 2.420586 8 H 2.695960 2.145626 3.395894 3.857835 3.400605 9 H 4.668304 3.418977 3.880385 3.388524 2.156086 10 H 5.432000 3.923771 3.419883 2.156049 1.086114 11 H 4.714891 3.422787 2.150381 1.088261 2.152563 12 C 3.042958 2.549386 1.479903 2.451806 3.751028 13 O 2.897248 3.004316 2.408695 3.574771 4.793360 14 H 4.131421 3.481601 2.177831 2.578004 3.967881 15 H 1.094626 2.161354 2.934994 4.231728 4.847916 16 H 1.094514 2.168706 2.852783 4.196729 4.879995 17 H 1.094639 2.150197 3.457170 4.593944 4.819910 6 7 8 9 10 6 C 0.000000 7 C 1.396484 0.000000 8 H 2.149883 1.087323 0.000000 9 H 1.086919 2.152202 2.467021 0.000000 10 H 2.160863 3.408248 4.300329 2.493733 0.000000 11 H 3.389547 3.858734 4.946034 4.294429 2.486341 12 C 4.269071 3.795898 4.686005 5.355824 4.607021 13 O 5.108775 4.375222 5.091421 6.180315 5.706477 14 H 4.785963 4.584464 5.559324 5.849937 4.625000 15 H 4.426334 3.205641 3.399230 5.292391 5.911939 16 H 4.507153 3.293443 3.529935 5.401953 5.950200 17 H 3.990398 2.594957 2.311786 4.645688 5.883726 11 12 13 14 15 11 H 0.000000 12 C 2.613822 0.000000 13 O 3.789982 1.217732 0.000000 14 H 2.264010 1.114017 2.018506 0.000000 15 H 5.000636 3.091849 2.619827 4.200991 0.000000 16 H 4.935723 2.955924 2.690997 3.972475 1.746635 17 H 5.556232 4.114327 3.980428 5.187553 1.779102 16 17 16 H 0.000000 17 H 1.779121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9539222 1.4609070 0.9895121 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3133486385 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.002054 0.015080 0.001545 Rot= 0.999995 -0.001736 0.000168 -0.002765 Ang= -0.37 deg. 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) = -384.888176439 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145500 0.000187437 -0.000108925 2 6 0.000145620 -0.000434346 0.000290733 3 6 -0.002269961 0.001225109 -0.001345547 4 6 0.001094049 -0.003990101 0.000191073 5 6 -0.000166063 0.000302173 -0.000077159 6 6 -0.000071287 0.000086741 0.000185509 7 6 0.000087084 0.000125749 -0.000261210 8 1 -0.000000028 0.000006049 -0.000010799 9 1 0.000006164 -0.000075997 0.000008459 10 1 0.000044481 0.000052057 -0.000017633 11 1 0.000015372 -0.000203922 0.000082665 12 6 0.001062454 0.013672633 0.003050395 13 8 -0.000448735 -0.007406421 -0.001449477 14 1 0.000258995 -0.003154934 -0.000554326 15 1 -0.000068846 0.000018304 0.000202954 16 1 0.000023298 -0.000221229 -0.000119167 17 1 0.000141903 -0.000189301 -0.000067543 ------------------------------------------------------------------- Cartesian Forces: Max 0.013672633 RMS 0.002390072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007734083 RMS 0.001277595 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.01284 0.01919 0.02025 0.02037 Eigenvalues --- 0.02174 0.02280 0.02418 0.02581 0.02785 Eigenvalues --- 0.05017 0.06161 0.06790 0.11732 0.13950 Eigenvalues --- 0.14525 0.14883 0.15545 0.15813 0.16011 Eigenvalues --- 0.16255 0.18806 0.20752 0.21056 0.22142 Eigenvalues --- 0.23918 0.27851 0.30816 0.32223 0.32761 Eigenvalues --- 0.33698 0.33935 0.34198 0.35193 0.35222 Eigenvalues --- 0.35274 0.35503 0.37096 0.42163 0.44782 Eigenvalues --- 0.47601 0.48324 0.50763 0.874301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.80627536D-04 EMin= 2.07923431D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01978339 RMS(Int)= 0.00061932 Iteration 2 RMS(Cart)= 0.00058473 RMS(Int)= 0.00014716 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014716 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85152 0.00011 0.00000 0.00134 0.00134 2.85286 R2 2.06854 -0.00010 0.00000 -0.00012 -0.00012 2.06842 R3 2.06833 0.00021 0.00000 0.00009 0.00009 2.06842 R4 2.06857 -0.00007 0.00000 -0.00017 -0.00017 2.06840 R5 2.67882 -0.00053 0.00000 -0.00244 -0.00243 2.67639 R6 2.64359 -0.00014 0.00000 0.00036 0.00036 2.64395 R7 2.65280 -0.00044 0.00000 -0.00084 -0.00084 2.65196 R8 2.79661 0.00050 0.00000 0.00239 0.00239 2.79900 R9 2.62905 0.00016 0.00000 0.00035 0.00035 2.62940 R10 2.05652 0.00003 0.00000 -0.00000 -0.00000 2.05651 R11 2.63598 0.00017 0.00000 0.00063 0.00063 2.63661 R12 2.05246 -0.00001 0.00000 0.00001 0.00001 2.05247 R13 2.63897 0.00027 0.00000 0.00029 0.00029 2.63926 R14 2.05398 -0.00000 0.00000 0.00004 0.00004 2.05402 R15 2.05474 0.00000 0.00000 0.00001 0.00001 2.05476 R16 2.30118 -0.00039 0.00000 -0.00124 -0.00124 2.29994 R17 2.10519 0.00008 0.00000 0.00029 0.00029 2.10548 A1 1.94134 -0.00027 0.00000 -0.00153 -0.00153 1.93982 A2 1.95182 0.00009 0.00000 0.00096 0.00096 1.95279 A3 1.92575 0.00018 0.00000 0.00053 0.00053 1.92629 A4 1.84748 0.00012 0.00000 0.00175 0.00175 1.84923 A5 1.89736 0.00008 0.00000 -0.00058 -0.00058 1.89678 A6 1.89754 -0.00020 0.00000 -0.00115 -0.00115 1.89639 A7 2.13987 -0.00041 0.00000 -0.00087 -0.00087 2.13901 A8 2.09089 0.00047 0.00000 0.00118 0.00118 2.09207 A9 2.05242 -0.00006 0.00000 -0.00031 -0.00031 2.05211 A10 2.09661 0.00061 0.00000 0.00281 0.00280 2.09941 A11 2.15091 -0.00038 0.00000 -0.00198 -0.00198 2.14892 A12 2.03241 -0.00012 0.00000 -0.00035 -0.00036 2.03205 A13 2.11650 -0.00038 0.00000 -0.00230 -0.00230 2.11420 A14 2.07241 0.00024 0.00000 0.00116 0.00117 2.07358 A15 2.09427 0.00015 0.00000 0.00114 0.00114 2.09541 A16 2.07478 0.00003 0.00000 0.00055 0.00054 2.07532 A17 2.10295 -0.00006 0.00000 -0.00059 -0.00059 2.10237 A18 2.10545 0.00003 0.00000 0.00004 0.00004 2.10548 A19 2.09895 -0.00001 0.00000 0.00033 0.00033 2.09928 A20 2.09646 0.00001 0.00000 -0.00006 -0.00006 2.09640 A21 2.08777 0.00001 0.00000 -0.00026 -0.00026 2.08751 A22 2.12668 -0.00017 0.00000 -0.00104 -0.00104 2.12563 A23 2.07303 0.00007 0.00000 0.00079 0.00079 2.07382 A24 2.08345 0.00009 0.00000 0.00025 0.00025 2.08370 A25 2.20265 0.00035 0.00000 -0.00078 -0.00153 2.20112 A26 1.97996 0.00078 0.00000 0.00580 0.00505 1.98501 A27 2.09179 0.00011 0.00000 0.00387 0.00312 2.09492 D1 -1.15799 -0.00001 0.00000 -0.03009 -0.03009 -1.18809 D2 1.98563 -0.00008 0.00000 -0.03067 -0.03067 1.95496 D3 0.90361 0.00002 0.00000 -0.02827 -0.02827 0.87534 D4 -2.23595 -0.00005 0.00000 -0.02885 -0.02885 -2.26480 D5 3.01801 -0.00005 0.00000 -0.02871 -0.02871 2.98930 D6 -0.12155 -0.00012 0.00000 -0.02929 -0.02929 -0.15083 D7 3.11200 0.00074 0.00000 0.00336 0.00336 3.11536 D8 0.06029 -0.00074 0.00000 -0.00326 -0.00326 0.05704 D9 -0.03159 0.00081 0.00000 0.00393 0.00393 -0.02766 D10 -3.08329 -0.00067 0.00000 -0.00269 -0.00269 -3.08598 D11 -3.11726 -0.00022 0.00000 0.00258 0.00259 -3.11467 D12 0.01616 -0.00013 0.00000 0.00214 0.00214 0.01830 D13 0.02627 -0.00029 0.00000 0.00203 0.00204 0.02830 D14 -3.12350 -0.00020 0.00000 0.00159 0.00159 -3.12191 D15 0.01634 -0.00090 0.00000 -0.00834 -0.00834 0.00800 D16 -3.12675 -0.00071 0.00000 -0.00727 -0.00727 -3.13403 D17 3.07398 0.00046 0.00000 -0.00226 -0.00225 3.07173 D18 -0.06912 0.00065 0.00000 -0.00118 -0.00118 -0.07030 D19 0.33205 -0.00627 0.00000 0.00655 0.00654 0.33859 D20 -2.95290 0.00381 0.00000 0.07908 0.07910 -2.87380 D21 -2.72272 -0.00773 0.00000 0.00000 0.00000 -2.72272 D22 0.27552 0.00235 0.00000 0.07253 0.07256 0.34808 D23 0.00556 0.00042 0.00000 0.00652 0.00651 0.01207 D24 -3.13904 0.00028 0.00000 0.00406 0.00405 -3.13499 D25 -3.13451 0.00023 0.00000 0.00543 0.00543 -3.12908 D26 0.00407 0.00009 0.00000 0.00297 0.00297 0.00704 D27 -0.01133 0.00013 0.00000 -0.00043 -0.00043 -0.01176 D28 3.13341 -0.00012 0.00000 -0.00298 -0.00298 3.13042 D29 3.13328 0.00027 0.00000 0.00203 0.00203 3.13531 D30 -0.00517 0.00002 0.00000 -0.00052 -0.00052 -0.00569 D31 -0.00501 -0.00019 0.00000 -0.00387 -0.00387 -0.00889 D32 -3.13839 -0.00028 0.00000 -0.00343 -0.00343 3.14137 D33 3.13345 0.00006 0.00000 -0.00133 -0.00134 3.13212 D34 0.00008 -0.00003 0.00000 -0.00089 -0.00089 -0.00081 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.120132 0.001800 NO RMS Displacement 0.019818 0.001200 NO Predicted change in Energy=-2.444816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004137 -0.280532 0.006568 2 6 0 -0.004056 -0.118917 1.507539 3 6 0 1.184215 0.018993 2.265727 4 6 0 1.119857 0.198030 3.656128 5 6 0 -0.101889 0.234814 4.320977 6 6 0 -1.275843 0.075506 3.584000 7 6 0 -1.219697 -0.103326 2.199999 8 1 0 -2.143569 -0.226288 1.639972 9 1 0 -2.240419 0.090519 4.084805 10 1 0 -0.139130 0.380086 5.396692 11 1 0 2.047615 0.308558 4.214120 12 6 0 2.531345 0.087732 1.653865 13 8 0 2.779695 0.366291 0.495420 14 1 0 3.361823 -0.075468 2.378470 15 1 0 0.342702 0.635709 -0.487340 16 1 0 0.692954 -1.067945 -0.315271 17 1 0 -0.999608 -0.523761 -0.355889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509669 0.000000 3 C 2.566339 1.416282 0.000000 4 C 3.846185 2.445418 1.403357 0.000000 5 C 4.346372 2.837275 2.434070 1.391417 0.000000 6 C 3.816167 2.442731 2.791581 2.399915 1.395236 7 C 2.517997 1.399117 2.407919 2.772118 2.421236 8 H 2.698812 2.146295 3.394978 3.859388 3.401303 9 H 4.669874 3.418696 3.878437 3.389215 2.156365 10 H 5.432345 3.923360 3.418270 2.155865 1.086118 11 H 4.714480 3.423108 2.150708 1.088259 2.153422 12 C 3.039076 2.548013 1.481168 2.452248 3.750872 13 O 2.891554 3.001514 2.408352 3.573996 4.791211 14 H 4.116069 3.477003 2.182570 2.594922 3.983329 15 H 1.094563 2.160843 2.944123 4.238379 4.845440 16 H 1.094563 2.170050 2.843295 4.190102 4.880959 17 H 1.094550 2.151136 3.454929 4.594496 4.822283 6 7 8 9 10 6 C 0.000000 7 C 1.396636 0.000000 8 H 2.150180 1.087331 0.000000 9 H 1.086939 2.152195 2.467176 0.000000 10 H 2.161189 3.408835 4.300977 2.494055 0.000000 11 H 3.390685 3.860267 4.947557 4.295521 2.487056 12 C 4.268519 3.795403 4.685469 5.355297 4.607131 13 O 5.106004 4.372788 5.089173 6.177482 5.704577 14 H 4.794168 4.585080 5.556749 5.858690 4.644768 15 H 4.416936 3.195161 3.383790 5.279607 5.909258 16 H 4.515303 3.303832 3.546438 5.413630 5.951107 17 H 3.994766 2.599571 2.319611 4.651528 5.886387 11 12 13 14 15 11 H 0.000000 12 C 2.614893 0.000000 13 O 3.790515 1.217074 0.000000 14 H 2.290028 1.114172 2.019876 0.000000 15 H 5.011734 3.110498 2.641466 4.223000 0.000000 16 H 4.923947 2.931343 2.658711 3.919709 1.747776 17 H 5.555476 4.108608 3.974928 5.167182 1.778607 16 17 16 H 0.000000 17 H 1.778356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9562634 1.4609904 0.9901684 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3564041521 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.001260 0.004943 0.001407 Rot= 0.999999 0.000135 0.000026 -0.001151 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888421982 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014019 -0.000024821 0.000189867 2 6 -0.000368016 -0.000127693 -0.000308401 3 6 -0.000374066 0.003057394 -0.001060914 4 6 0.000365084 -0.003748302 0.000354937 5 6 -0.000102439 0.000033889 0.000039071 6 6 0.000048421 0.000046865 0.000105583 7 6 0.000220600 0.000045959 -0.000052664 8 1 0.000022545 -0.000002119 -0.000028219 9 1 0.000034029 -0.000016808 0.000022179 10 1 -0.000037234 0.000007740 0.000005498 11 1 -0.000020318 -0.000028586 0.000039624 12 6 0.000514912 0.005410267 0.002012748 13 8 -0.000159192 -0.004572793 -0.001280271 14 1 -0.000104181 -0.000074170 -0.000029806 15 1 0.000003930 0.000005023 0.000006225 16 1 0.000003046 0.000014924 -0.000016072 17 1 -0.000033103 -0.000026766 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410267 RMS 0.001263962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005092747 RMS 0.000762799 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-04 DEPred=-2.44D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.1905D+00 3.9279D-01 Trust test= 1.00D+00 RLast= 1.31D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.01287 0.01914 0.02020 0.02029 Eigenvalues --- 0.02171 0.02279 0.02411 0.02578 0.02785 Eigenvalues --- 0.04967 0.06157 0.06792 0.11733 0.13951 Eigenvalues --- 0.14529 0.14882 0.15545 0.15825 0.16016 Eigenvalues --- 0.16255 0.18815 0.20796 0.21052 0.22147 Eigenvalues --- 0.23933 0.27848 0.30844 0.32230 0.32759 Eigenvalues --- 0.33697 0.33933 0.34197 0.35193 0.35222 Eigenvalues --- 0.35274 0.35504 0.37107 0.42180 0.44817 Eigenvalues --- 0.47609 0.48343 0.50821 0.874531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09801443D-06 EMin= 2.08701867D-03 Quartic linear search produced a step of 0.02537. Iteration 1 RMS(Cart)= 0.00215520 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85286 -0.00018 0.00003 -0.00060 -0.00057 2.85229 R2 2.06842 0.00000 -0.00000 0.00013 0.00012 2.06855 R3 2.06842 -0.00000 0.00000 -0.00011 -0.00011 2.06832 R4 2.06840 0.00004 -0.00000 0.00009 0.00009 2.06849 R5 2.67639 0.00025 -0.00006 0.00076 0.00070 2.67708 R6 2.64395 -0.00017 0.00001 -0.00045 -0.00044 2.64350 R7 2.65196 -0.00002 -0.00002 -0.00007 -0.00009 2.65187 R8 2.79900 -0.00003 0.00006 -0.00025 -0.00019 2.79881 R9 2.62940 0.00005 0.00001 0.00016 0.00017 2.62956 R10 2.05651 0.00000 -0.00000 0.00002 0.00002 2.05653 R11 2.63661 -0.00013 0.00002 -0.00038 -0.00036 2.63625 R12 2.05247 0.00001 0.00000 0.00001 0.00001 2.05248 R13 2.63926 0.00009 0.00001 0.00021 0.00022 2.63948 R14 2.05402 -0.00002 0.00000 -0.00005 -0.00005 2.05397 R15 2.05476 -0.00000 0.00000 0.00001 0.00001 2.05477 R16 2.29994 0.00014 -0.00003 0.00014 0.00011 2.30004 R17 2.10548 -0.00009 0.00001 -0.00022 -0.00021 2.10527 A1 1.93982 -0.00001 -0.00004 -0.00007 -0.00011 1.93971 A2 1.95279 0.00003 0.00002 0.00023 0.00025 1.95304 A3 1.92629 -0.00002 0.00001 -0.00011 -0.00010 1.92619 A4 1.84923 -0.00001 0.00004 -0.00021 -0.00016 1.84907 A5 1.89678 0.00002 -0.00001 -0.00009 -0.00011 1.89668 A6 1.89639 -0.00001 -0.00003 0.00026 0.00023 1.89662 A7 2.13901 0.00014 -0.00002 0.00033 0.00030 2.13931 A8 2.09207 -0.00002 0.00003 -0.00006 -0.00003 2.09203 A9 2.05211 -0.00012 -0.00001 -0.00026 -0.00027 2.05184 A10 2.09941 0.00001 0.00007 -0.00030 -0.00023 2.09918 A11 2.14892 0.00009 -0.00005 0.00013 0.00008 2.14900 A12 2.03205 -0.00001 -0.00001 0.00027 0.00026 2.03230 A13 2.11420 0.00003 -0.00006 0.00044 0.00038 2.11458 A14 2.07358 0.00003 0.00003 -0.00001 0.00002 2.07360 A15 2.09541 -0.00006 0.00003 -0.00043 -0.00040 2.09501 A16 2.07532 -0.00004 0.00001 -0.00024 -0.00022 2.07510 A17 2.10237 0.00006 -0.00001 0.00035 0.00033 2.10270 A18 2.10548 -0.00002 0.00000 -0.00011 -0.00011 2.10537 A19 2.09928 0.00002 0.00001 -0.00005 -0.00004 2.09924 A20 2.09640 -0.00005 -0.00000 -0.00013 -0.00013 2.09626 A21 2.08751 0.00002 -0.00001 0.00018 0.00017 2.08768 A22 2.12563 0.00011 -0.00003 0.00045 0.00042 2.12605 A23 2.07382 -0.00009 0.00002 -0.00039 -0.00037 2.07345 A24 2.08370 -0.00001 0.00001 -0.00006 -0.00005 2.08365 A25 2.20112 0.00030 -0.00004 0.00085 0.00079 2.20191 A26 1.98501 -0.00007 0.00013 -0.00093 -0.00082 1.98419 A27 2.09492 0.00004 0.00008 0.00007 0.00013 2.09505 D1 -1.18809 0.00001 -0.00076 -0.00411 -0.00487 -1.19296 D2 1.95496 -0.00003 -0.00078 -0.00409 -0.00487 1.95009 D3 0.87534 0.00001 -0.00072 -0.00427 -0.00499 0.87035 D4 -2.26480 -0.00003 -0.00073 -0.00425 -0.00498 -2.26978 D5 2.98930 0.00001 -0.00073 -0.00387 -0.00460 2.98470 D6 -0.15083 -0.00003 -0.00074 -0.00385 -0.00459 -0.15543 D7 3.11536 0.00062 0.00009 0.00231 0.00240 3.11776 D8 0.05704 -0.00080 -0.00008 0.00086 0.00078 0.05781 D9 -0.02766 0.00066 0.00010 0.00229 0.00239 -0.02526 D10 -3.08598 -0.00075 -0.00007 0.00084 0.00077 -3.08521 D11 -3.11467 -0.00022 0.00007 -0.00088 -0.00082 -3.11549 D12 0.01830 -0.00012 0.00005 -0.00038 -0.00032 0.01798 D13 0.02830 -0.00026 0.00005 -0.00086 -0.00081 0.02749 D14 -3.12191 -0.00016 0.00004 -0.00036 -0.00032 -3.12222 D15 0.00800 -0.00068 -0.00021 -0.00238 -0.00259 0.00540 D16 -3.13403 -0.00057 -0.00018 -0.00182 -0.00200 -3.13603 D17 3.07173 0.00065 -0.00006 -0.00103 -0.00108 3.07064 D18 -0.07030 0.00076 -0.00003 -0.00047 -0.00050 -0.07079 D19 0.33859 -0.00373 0.00017 0.00138 0.00154 0.34013 D20 -2.87380 0.00076 0.00201 0.00125 0.00325 -2.87055 D21 -2.72272 -0.00509 0.00000 0.00000 0.00000 -2.72271 D22 0.34808 -0.00061 0.00184 -0.00013 0.00171 0.34979 D23 0.01207 0.00027 0.00017 0.00095 0.00111 0.01318 D24 -3.13499 0.00019 0.00010 0.00064 0.00075 -3.13424 D25 -3.12908 0.00016 0.00014 0.00038 0.00051 -3.12857 D26 0.00704 0.00008 0.00008 0.00007 0.00015 0.00719 D27 -0.01176 0.00014 -0.00001 0.00050 0.00049 -0.01127 D28 3.13042 -0.00006 -0.00008 -0.00046 -0.00054 3.12988 D29 3.13531 0.00022 0.00005 0.00080 0.00086 3.13616 D30 -0.00569 0.00003 -0.00001 -0.00016 -0.00017 -0.00587 D31 -0.00889 -0.00014 -0.00010 -0.00053 -0.00063 -0.00952 D32 3.14137 -0.00024 -0.00009 -0.00104 -0.00112 3.14025 D33 3.13212 0.00005 -0.00003 0.00043 0.00039 3.13251 D34 -0.00081 -0.00005 -0.00002 -0.00008 -0.00010 -0.00091 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010324 0.001800 NO RMS Displacement 0.002155 0.001200 NO Predicted change in Energy=-1.177631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003771 -0.281338 0.006650 2 6 0 -0.004043 -0.118530 1.507191 3 6 0 1.184507 0.019775 2.265558 4 6 0 1.119855 0.197040 3.656123 5 6 0 -0.101929 0.234798 4.321034 6 6 0 -1.275713 0.076892 3.583846 7 6 0 -1.219343 -0.102098 2.199756 8 1 0 -2.143164 -0.225026 1.639629 9 1 0 -2.240267 0.092163 4.084626 10 1 0 -0.139370 0.379377 5.396841 11 1 0 2.047525 0.306023 4.214588 12 6 0 2.531581 0.088708 1.653838 13 8 0 2.781016 0.368528 0.495871 14 1 0 3.361227 -0.077560 2.378524 15 1 0 0.337779 0.636145 -0.488200 16 1 0 0.695948 -1.065674 -0.315299 17 1 0 -0.999251 -0.529224 -0.354794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509368 0.000000 3 C 2.566607 1.416651 0.000000 4 C 3.846186 2.445535 1.403309 0.000000 5 C 4.346433 2.837628 2.434365 1.391505 0.000000 6 C 3.815985 2.442914 2.791743 2.399668 1.395045 7 C 2.517509 1.398882 2.407837 2.771704 2.421143 8 H 2.697985 2.145861 3.394865 3.858975 3.401178 9 H 4.669593 3.418810 3.878573 3.388958 2.156090 10 H 5.432421 3.923723 3.418611 2.156153 1.086125 11 H 4.714729 3.423328 2.150687 1.088270 2.153266 12 C 3.039735 2.548302 1.481068 2.452316 3.751086 13 O 2.893916 3.002756 2.408787 3.574361 4.791776 14 H 4.115802 3.476484 2.181822 2.594497 3.983009 15 H 1.094629 2.160547 2.946191 4.240268 4.845942 16 H 1.094506 2.169917 2.842131 4.188835 4.880923 17 H 1.094597 2.150836 3.454916 4.594075 4.822062 6 7 8 9 10 6 C 0.000000 7 C 1.396754 0.000000 8 H 2.150257 1.087335 0.000000 9 H 1.086912 2.152384 2.467397 0.000000 10 H 2.160955 3.408741 4.300830 2.493626 0.000000 11 H 3.390317 3.859863 4.947151 4.295089 2.487090 12 C 4.268555 3.795243 4.685283 5.355304 4.607444 13 O 5.106632 4.373509 5.089993 6.178091 5.705110 14 H 4.793524 4.584124 5.555721 5.858014 4.644697 15 H 4.415618 3.192920 3.379992 5.277592 5.909934 16 H 4.516219 3.304893 3.548096 5.414913 5.951006 17 H 3.994583 2.599346 2.319223 4.651311 5.886108 11 12 13 14 15 11 H 0.000000 12 C 2.615143 0.000000 13 O 3.790879 1.217129 0.000000 14 H 2.289995 1.114059 2.019907 0.000000 15 H 5.014821 3.114609 2.647531 4.227142 0.000000 16 H 4.922213 2.929104 2.657525 3.916218 1.747676 17 H 5.555154 4.108920 3.977437 5.166121 1.778632 16 17 16 H 0.000000 17 H 1.778494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9553259 1.4607909 0.9900437 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3384622512 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000646 0.001162 -0.000108 Rot= 1.000000 -0.000045 0.000034 -0.000046 Ang= -0.01 deg. 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) = -384.888423135 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018496 0.000034312 0.000049257 2 6 -0.000072030 -0.000008476 -0.000033544 3 6 -0.000686231 0.002938718 -0.001241310 4 6 0.000435393 -0.003605713 0.000419842 5 6 -0.000019770 -0.000009949 0.000005863 6 6 -0.000006523 -0.000000386 0.000003710 7 6 0.000024989 -0.000000246 0.000016615 8 1 -0.000000965 -0.000000438 -0.000006398 9 1 0.000001571 0.000003566 -0.000001232 10 1 0.000003616 0.000001491 -0.000002781 11 1 -0.000005119 0.000001541 0.000012428 12 6 0.000612800 0.005191059 0.001995938 13 8 -0.000313074 -0.004529374 -0.001178850 14 1 0.000003544 0.000004797 -0.000011717 15 1 -0.000002710 0.000002440 -0.000005347 16 1 -0.000000220 -0.000013266 -0.000008762 17 1 0.000006233 -0.000010073 -0.000013713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005191059 RMS 0.001231427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005017572 RMS 0.000748532 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 35 out of 61 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 DE= -1.15D-06 DEPred=-1.18D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.1905D+00 4.1446D-02 Trust test= 9.79D-01 RLast= 1.38D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00200 0.01283 0.01930 0.02023 0.02046 Eigenvalues --- 0.02177 0.02285 0.02473 0.02581 0.02793 Eigenvalues --- 0.04943 0.06170 0.06790 0.11735 0.14000 Eigenvalues --- 0.14480 0.14807 0.15570 0.15892 0.16064 Eigenvalues --- 0.16309 0.18841 0.20663 0.21491 0.22238 Eigenvalues --- 0.23616 0.27804 0.30419 0.32199 0.32867 Eigenvalues --- 0.33688 0.33873 0.34201 0.35193 0.35220 Eigenvalues --- 0.35274 0.35508 0.37070 0.42309 0.44900 Eigenvalues --- 0.47860 0.48605 0.50794 0.873031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03321268D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08493 -0.08493 Iteration 1 RMS(Cart)= 0.00028064 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85229 -0.00002 -0.00005 -0.00004 -0.00009 2.85220 R2 2.06855 0.00000 0.00001 0.00001 0.00002 2.06857 R3 2.06832 0.00001 -0.00001 0.00003 0.00002 2.06834 R4 2.06849 0.00000 0.00001 0.00000 0.00001 2.06850 R5 2.67708 0.00001 0.00006 0.00004 0.00010 2.67719 R6 2.64350 -0.00001 -0.00004 -0.00002 -0.00006 2.64345 R7 2.65187 -0.00006 -0.00001 -0.00009 -0.00009 2.65178 R8 2.79881 -0.00003 -0.00002 -0.00004 -0.00006 2.79875 R9 2.62956 0.00002 0.00001 0.00005 0.00006 2.62963 R10 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 R11 2.63625 0.00002 -0.00003 -0.00000 -0.00003 2.63622 R12 2.05248 -0.00000 0.00000 -0.00001 -0.00001 2.05247 R13 2.63948 0.00002 0.00002 -0.00000 0.00002 2.63950 R14 2.05397 -0.00000 -0.00000 -0.00000 -0.00001 2.05396 R15 2.05477 0.00000 0.00000 0.00001 0.00001 2.05478 R16 2.30004 0.00002 0.00001 0.00002 0.00003 2.30007 R17 2.10527 -0.00001 -0.00002 -0.00002 -0.00004 2.10523 A1 1.93971 0.00000 -0.00001 0.00002 0.00001 1.93972 A2 1.95304 0.00000 0.00002 0.00002 0.00004 1.95308 A3 1.92619 0.00002 -0.00001 0.00011 0.00010 1.92629 A4 1.84907 -0.00000 -0.00001 0.00001 -0.00000 1.84907 A5 1.89668 -0.00001 -0.00001 -0.00004 -0.00005 1.89663 A6 1.89662 -0.00002 0.00002 -0.00014 -0.00012 1.89650 A7 2.13931 -0.00001 0.00003 -0.00016 -0.00014 2.13917 A8 2.09203 0.00006 -0.00000 0.00015 0.00015 2.09218 A9 2.05184 -0.00005 -0.00002 0.00001 -0.00001 2.05183 A10 2.09918 0.00009 -0.00002 0.00001 -0.00001 2.09917 A11 2.14900 0.00000 0.00001 0.00005 0.00006 2.14906 A12 2.03230 -0.00001 0.00002 -0.00007 -0.00005 2.03225 A13 2.11458 -0.00005 0.00003 -0.00003 0.00000 2.11458 A14 2.07360 0.00004 0.00000 0.00010 0.00011 2.07371 A15 2.09501 0.00001 -0.00003 -0.00007 -0.00011 2.09490 A16 2.07510 -0.00000 -0.00002 0.00004 0.00002 2.07511 A17 2.10270 -0.00000 0.00003 -0.00006 -0.00003 2.10267 A18 2.10537 0.00000 -0.00001 0.00003 0.00002 2.10539 A19 2.09924 0.00001 -0.00000 -0.00003 -0.00003 2.09921 A20 2.09626 -0.00001 -0.00001 0.00003 0.00001 2.09628 A21 2.08768 -0.00001 0.00001 -0.00000 0.00001 2.08770 A22 2.12605 0.00000 0.00004 -0.00000 0.00003 2.12609 A23 2.07345 -0.00001 -0.00003 -0.00002 -0.00005 2.07341 A24 2.08365 0.00001 -0.00000 0.00002 0.00001 2.08366 A25 2.20191 0.00004 0.00007 -0.00024 -0.00017 2.20174 A26 1.98419 0.00012 -0.00007 0.00025 0.00018 1.98436 A27 2.09505 0.00009 0.00001 -0.00001 -0.00000 2.09505 D1 -1.19296 0.00002 -0.00041 -0.00017 -0.00058 -1.19354 D2 1.95009 -0.00002 -0.00041 -0.00031 -0.00073 1.94937 D3 0.87035 0.00002 -0.00042 -0.00012 -0.00055 0.86980 D4 -2.26978 -0.00002 -0.00042 -0.00027 -0.00069 -2.27048 D5 2.98470 0.00002 -0.00039 -0.00021 -0.00060 2.98411 D6 -0.15543 -0.00003 -0.00039 -0.00035 -0.00074 -0.15617 D7 3.11776 0.00056 0.00020 -0.00047 -0.00026 3.11749 D8 0.05781 -0.00081 0.00007 -0.00025 -0.00018 0.05763 D9 -0.02526 0.00060 0.00020 -0.00032 -0.00012 -0.02538 D10 -3.08521 -0.00077 0.00007 -0.00011 -0.00004 -3.08525 D11 -3.11549 -0.00020 -0.00007 0.00027 0.00020 -3.11529 D12 0.01798 -0.00011 -0.00003 0.00016 0.00013 0.01811 D13 0.02749 -0.00024 -0.00007 0.00013 0.00006 0.02756 D14 -3.12222 -0.00015 -0.00003 0.00002 -0.00001 -3.12223 D15 0.00540 -0.00062 -0.00022 0.00035 0.00013 0.00554 D16 -3.13603 -0.00053 -0.00017 0.00024 0.00007 -3.13596 D17 3.07064 0.00067 -0.00009 0.00016 0.00006 3.07071 D18 -0.07079 0.00076 -0.00004 0.00004 -0.00000 -0.07080 D19 0.34013 -0.00369 0.00013 -0.00021 -0.00008 0.34006 D20 -2.87055 0.00066 0.00028 -0.00033 -0.00005 -2.87060 D21 -2.72271 -0.00502 0.00000 0.00000 -0.00000 -2.72271 D22 0.34979 -0.00067 0.00015 -0.00012 0.00002 0.34981 D23 0.01318 0.00024 0.00009 -0.00018 -0.00009 0.01310 D24 -3.13424 0.00017 0.00006 -0.00003 0.00003 -3.13421 D25 -3.12857 0.00015 0.00004 -0.00006 -0.00002 -3.12859 D26 0.00719 0.00008 0.00001 0.00008 0.00010 0.00729 D27 -0.01127 0.00013 0.00004 -0.00001 0.00003 -0.01125 D28 3.12988 -0.00004 -0.00005 0.00015 0.00010 3.12999 D29 3.13616 0.00020 0.00007 -0.00016 -0.00009 3.13608 D30 -0.00587 0.00004 -0.00001 0.00000 -0.00001 -0.00588 D31 -0.00952 -0.00012 -0.00005 0.00004 -0.00002 -0.00954 D32 3.14025 -0.00021 -0.00010 0.00015 0.00005 3.14030 D33 3.13251 0.00004 0.00003 -0.00013 -0.00009 3.13242 D34 -0.00091 -0.00005 -0.00001 -0.00001 -0.00002 -0.00093 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.284010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4167 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4033 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4811 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.395 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2171 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1369 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9008 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3626 -DE/DX = 0.0 ! ! A4 A(15,1,16) 105.9439 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.6715 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.6682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5734 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8647 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.5618 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2744 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 123.1288 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4425 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.1564 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.8086 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.035 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.8943 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4759 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6289 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2776 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1071 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6153 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8139 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8001 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3844 -DE/DX = 0.0 ! ! A25 A(3,12,13) 126.1602 -DE/DX = 0.0 ! ! A26 A(3,12,14) 113.6855 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.0375 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -68.3515 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 111.7322 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 49.8672 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -130.0491 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 171.011 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -8.9053 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.6343 -DE/DX = 0.0006 ! ! D8 D(1,2,3,12) 3.3125 -DE/DX = -0.0008 ! ! D9 D(7,2,3,4) -1.4476 -DE/DX = 0.0006 ! ! D10 D(7,2,3,12) -176.7694 -DE/DX = -0.0008 ! ! D11 D(1,2,7,6) -178.5043 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 1.0302 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.5753 -DE/DX = -0.0002 ! ! D14 D(3,2,7,8) -178.8903 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 0.3096 -DE/DX = -0.0006 ! ! D16 D(2,3,4,11) -179.6813 -DE/DX = -0.0005 ! ! D17 D(12,3,4,5) 175.9348 -DE/DX = 0.0007 ! ! D18 D(12,3,4,11) -4.0562 -DE/DX = 0.0008 ! ! D19 D(2,3,12,13) 19.4881 -DE/DX = -0.0037 ! ! D20 D(2,3,12,14) -164.4704 -DE/DX = 0.0007 ! ! D21 D(4,3,12,13) -156.0001 -DE/DX = -0.005 ! ! D22 D(4,3,12,14) 20.0415 -DE/DX = -0.0007 ! ! D23 D(3,4,5,6) 0.7554 -DE/DX = 0.0002 ! ! D24 D(3,4,5,10) -179.5789 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.2537 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.412 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.6459 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.3291 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.6889 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.3361 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.5453 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) 179.9229 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.4795 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01121078 RMS(Int)= 0.00772516 Iteration 2 RMS(Cart)= 0.00024305 RMS(Int)= 0.00772078 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00772078 Iteration 1 RMS(Cart)= 0.00475689 RMS(Int)= 0.00327650 Iteration 2 RMS(Cart)= 0.00202080 RMS(Int)= 0.00365476 Iteration 3 RMS(Cart)= 0.00085844 RMS(Int)= 0.00400724 Iteration 4 RMS(Cart)= 0.00036469 RMS(Int)= 0.00418229 Iteration 5 RMS(Cart)= 0.00015493 RMS(Int)= 0.00426055 Iteration 6 RMS(Cart)= 0.00006582 RMS(Int)= 0.00429445 Iteration 7 RMS(Cart)= 0.00002796 RMS(Int)= 0.00430896 Iteration 8 RMS(Cart)= 0.00001188 RMS(Int)= 0.00431515 Iteration 9 RMS(Cart)= 0.00000505 RMS(Int)= 0.00431778 Iteration 10 RMS(Cart)= 0.00000214 RMS(Int)= 0.00431890 Iteration 11 RMS(Cart)= 0.00000091 RMS(Int)= 0.00431938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001602 -0.290435 0.006428 2 6 0 -0.004397 -0.128811 1.507058 3 6 0 1.186400 -0.002574 2.264656 4 6 0 1.121070 0.188666 3.653564 5 6 0 -0.100378 0.236683 4.318479 6 6 0 -1.275015 0.081272 3.582694 7 6 0 -1.219602 -0.102262 2.199424 8 1 0 -2.144237 -0.218940 1.639289 9 1 0 -2.239453 0.105388 4.083346 10 1 0 -0.136755 0.388862 5.393274 11 1 0 2.048929 0.298619 4.211529 12 6 0 2.532115 0.074537 1.650994 13 8 0 2.781467 0.443885 0.518089 14 1 0 3.361721 -0.089582 2.376186 15 1 0 0.343323 0.624566 -0.487780 16 1 0 0.686915 -1.080433 -0.316410 17 1 0 -1.003573 -0.529441 -0.355039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509321 0.000000 3 C 2.566360 1.417000 0.000000 4 C 3.845043 2.444372 1.403534 0.000000 5 C 4.345348 2.836704 2.435412 1.391529 0.000000 6 C 3.815442 2.442717 2.793353 2.399538 1.394742 7 C 2.517138 1.398856 2.408950 2.770904 2.420319 8 H 2.697401 2.145815 3.395739 3.858196 3.400443 9 H 4.669076 3.418711 3.880175 3.388918 2.155962 10 H 5.431271 3.922776 3.419388 2.156106 1.086124 11 H 4.713960 3.422427 2.150579 1.088273 2.152857 12 C 3.039951 2.548717 1.481038 2.452419 3.751238 13 O 2.920389 3.011159 2.407085 3.557141 4.773984 14 H 4.116612 3.476733 2.179915 2.594153 3.983099 15 H 1.094643 2.160525 2.946182 4.236229 4.842257 16 H 1.094520 2.169915 2.841331 4.190441 4.882297 17 H 1.094604 2.150875 3.454906 4.593331 4.821253 6 7 8 9 10 6 C 0.000000 7 C 1.396493 0.000000 8 H 2.150000 1.087343 0.000000 9 H 1.086911 2.152296 2.467320 0.000000 10 H 2.160658 3.407996 4.300210 2.493513 0.000000 11 H 3.389879 3.859090 4.946406 4.294647 2.486339 12 C 4.269162 3.795710 4.685566 5.355852 4.607203 13 O 5.096895 4.374210 5.094996 6.167274 5.682118 14 H 4.794181 4.584749 5.556556 5.858802 4.644466 15 H 4.413950 3.192504 3.379923 5.275934 5.905322 16 H 4.516828 3.304700 3.547160 5.415501 5.952961 17 H 3.994045 2.598929 2.318376 4.650770 5.885385 11 12 13 14 15 11 H 0.000000 12 C 2.615343 0.000000 13 O 3.768184 1.217402 0.000000 14 H 2.289674 1.114039 2.018367 0.000000 15 H 5.009875 3.109292 2.643665 4.221733 0.000000 16 H 4.925353 2.934177 2.721596 3.922556 1.747697 17 H 5.554908 4.109750 4.004528 5.168061 1.778619 16 17 16 H 0.000000 17 H 1.778436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9356476 1.4637326 0.9921949 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2779726167 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.003777 0.015340 0.001959 Rot= 0.999995 -0.001763 0.000343 -0.002677 Ang= -0.37 deg. 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) = -384.887157139 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197537 0.000142301 -0.000080155 2 6 0.000163971 -0.000447507 0.000334508 3 6 -0.003010125 0.002008364 -0.002010916 4 6 0.001404661 -0.004779966 0.000233758 5 6 -0.000187899 0.000276261 -0.000085293 6 6 -0.000100302 0.000098989 0.000214830 7 6 0.000103649 0.000117415 -0.000300138 8 1 -0.000000921 0.000005521 -0.000016692 9 1 0.000006678 -0.000074908 0.000008271 10 1 0.000061386 0.000046054 -0.000019978 11 1 0.000014765 -0.000191974 0.000100732 12 6 0.001831135 0.014514469 0.004898835 13 8 -0.000809526 -0.008243822 -0.002435810 14 1 0.000222986 -0.003133427 -0.000821104 15 1 -0.000065007 0.000059102 0.000178637 16 1 0.000005762 -0.000239642 -0.000102096 17 1 0.000161249 -0.000157229 -0.000097389 ------------------------------------------------------------------- Cartesian Forces: Max 0.014514469 RMS 0.002679107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008900907 RMS 0.001443542 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.01290 0.01932 0.02024 0.02047 Eigenvalues --- 0.02177 0.02285 0.02473 0.02581 0.02792 Eigenvalues --- 0.04976 0.06171 0.06790 0.11735 0.13999 Eigenvalues --- 0.14478 0.14807 0.15570 0.15892 0.16063 Eigenvalues --- 0.16309 0.18832 0.20642 0.21459 0.22232 Eigenvalues --- 0.23613 0.27791 0.30419 0.32199 0.32866 Eigenvalues --- 0.33688 0.33873 0.34201 0.35193 0.35220 Eigenvalues --- 0.35273 0.35507 0.37054 0.42301 0.44892 Eigenvalues --- 0.47859 0.48603 0.50766 0.873031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.95703215D-04 EMin= 2.00467599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01924976 RMS(Int)= 0.00063008 Iteration 2 RMS(Cart)= 0.00059356 RMS(Int)= 0.00015426 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015426 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85220 0.00012 0.00000 0.00004 0.00004 2.85225 R2 2.06857 -0.00005 0.00000 0.00005 0.00005 2.06863 R3 2.06834 0.00021 0.00000 0.00035 0.00035 2.06870 R4 2.06850 -0.00008 0.00000 -0.00002 -0.00002 2.06849 R5 2.67774 -0.00066 0.00000 -0.00114 -0.00113 2.67661 R6 2.64345 -0.00017 0.00000 -0.00065 -0.00065 2.64280 R7 2.65229 -0.00057 0.00000 -0.00180 -0.00180 2.65049 R8 2.79876 0.00061 0.00000 0.00233 0.00233 2.80108 R9 2.62961 0.00019 0.00000 0.00109 0.00109 2.63070 R10 2.05654 0.00004 0.00000 0.00004 0.00004 2.05658 R11 2.63568 0.00023 0.00000 0.00000 -0.00000 2.63568 R12 2.05248 -0.00002 0.00000 -0.00002 -0.00002 2.05246 R13 2.63899 0.00033 0.00000 0.00082 0.00082 2.63981 R14 2.05396 -0.00000 0.00000 -0.00006 -0.00006 2.05390 R15 2.05478 0.00001 0.00000 0.00009 0.00009 2.05487 R16 2.30056 -0.00040 0.00000 -0.00095 -0.00095 2.29961 R17 2.10523 0.00009 0.00000 -0.00016 -0.00016 2.10507 A1 1.93972 -0.00027 0.00000 -0.00118 -0.00118 1.93854 A2 1.95308 0.00007 0.00000 0.00097 0.00097 1.95405 A3 1.92629 0.00022 0.00000 0.00143 0.00143 1.92772 A4 1.84907 0.00014 0.00000 0.00169 0.00169 1.85076 A5 1.89663 0.00005 0.00000 -0.00075 -0.00075 1.89588 A6 1.89650 -0.00021 0.00000 -0.00225 -0.00225 1.89425 A7 2.13859 -0.00050 0.00000 -0.00191 -0.00190 2.13668 A8 2.09161 0.00058 0.00000 0.00261 0.00261 2.09423 A9 2.05299 -0.00008 0.00000 -0.00071 -0.00071 2.05228 A10 2.09682 0.00078 0.00000 0.00285 0.00283 2.09966 A11 2.14920 -0.00043 0.00000 -0.00142 -0.00143 2.14777 A12 2.03222 -0.00019 0.00000 -0.00082 -0.00083 2.03140 A13 2.11579 -0.00049 0.00000 -0.00217 -0.00218 2.11361 A14 2.07310 0.00030 0.00000 0.00221 0.00221 2.07531 A15 2.09430 0.00018 0.00000 -0.00003 -0.00003 2.09427 A16 2.07525 0.00004 0.00000 0.00051 0.00050 2.07576 A17 2.10259 -0.00008 0.00000 -0.00058 -0.00058 2.10201 A18 2.10533 0.00004 0.00000 0.00007 0.00007 2.10541 A19 2.09876 -0.00001 0.00000 0.00012 0.00012 2.09887 A20 2.09650 0.00001 0.00000 -0.00010 -0.00010 2.09640 A21 2.08792 0.00001 0.00000 -0.00001 -0.00001 2.08791 A22 2.12613 -0.00021 0.00000 -0.00052 -0.00052 2.12562 A23 2.07341 0.00009 0.00000 0.00016 0.00016 2.07357 A24 2.08360 0.00012 0.00000 0.00035 0.00035 2.08395 A25 2.19875 0.00040 0.00000 -0.00054 -0.00133 2.19743 A26 1.98149 0.00096 0.00000 0.00664 0.00585 1.98735 A27 2.09202 0.00017 0.00000 0.00404 0.00326 2.09528 D1 -1.19398 0.00001 0.00000 -0.02656 -0.02656 -1.22054 D2 1.94981 -0.00008 0.00000 -0.02792 -0.02792 1.92190 D3 0.86936 0.00005 0.00000 -0.02457 -0.02457 0.84479 D4 -2.27003 -0.00004 0.00000 -0.02593 -0.02593 -2.29596 D5 2.98366 -0.00002 0.00000 -0.02579 -0.02579 2.95788 D6 -0.15573 -0.00011 0.00000 -0.02714 -0.02714 -0.18287 D7 3.10566 0.00085 0.00000 0.00378 0.00378 3.10945 D8 0.07456 -0.00092 0.00000 -0.00288 -0.00287 0.07169 D9 -0.03808 0.00094 0.00000 0.00511 0.00511 -0.03297 D10 -3.06919 -0.00083 0.00000 -0.00154 -0.00154 -3.07073 D11 -3.11101 -0.00027 0.00000 0.00272 0.00273 -3.10828 D12 0.02047 -0.00015 0.00000 0.00220 0.00220 0.02268 D13 0.03268 -0.00035 0.00000 0.00143 0.00144 0.03412 D14 -3.11902 -0.00024 0.00000 0.00091 0.00091 -3.11811 D15 0.01853 -0.00103 0.00000 -0.00913 -0.00913 0.00940 D16 -3.12490 -0.00082 0.00000 -0.00822 -0.00823 -3.13313 D17 3.05683 0.00061 0.00000 -0.00296 -0.00296 3.05387 D18 -0.08661 0.00082 0.00000 -0.00206 -0.00206 -0.08867 D19 0.41690 -0.00713 0.00000 0.00664 0.00663 0.42353 D20 -2.88438 0.00398 0.00000 0.08073 0.08075 -2.80363 D21 -2.61800 -0.00890 0.00000 0.00000 0.00000 -2.61800 D22 0.36391 0.00222 0.00000 0.07409 0.07412 0.43803 D23 0.00800 0.00046 0.00000 0.00628 0.00628 0.01428 D24 -3.13771 0.00031 0.00000 0.00443 0.00443 -3.13328 D25 -3.13173 0.00025 0.00000 0.00537 0.00537 -3.12636 D26 0.00574 0.00010 0.00000 0.00352 0.00352 0.00926 D27 -0.01393 0.00016 0.00000 0.00039 0.00039 -0.01354 D28 3.13084 -0.00013 0.00000 -0.00267 -0.00267 3.12817 D29 3.13179 0.00031 0.00000 0.00225 0.00224 3.13404 D30 -0.00663 0.00002 0.00000 -0.00081 -0.00081 -0.00744 D31 -0.00694 -0.00021 0.00000 -0.00429 -0.00429 -0.01122 D32 -3.13836 -0.00033 0.00000 -0.00376 -0.00376 3.14107 D33 3.13150 0.00007 0.00000 -0.00125 -0.00125 3.13025 D34 0.00008 -0.00004 0.00000 -0.00072 -0.00072 -0.00064 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.117578 0.001800 NO RMS Displacement 0.019291 0.001200 NO Predicted change in Energy=-2.518909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006002 -0.288983 0.008050 2 6 0 -0.005103 -0.126219 1.508551 3 6 0 1.183821 0.006612 2.266839 4 6 0 1.120339 0.194164 3.655374 5 6 0 -0.102301 0.242891 4.319254 6 6 0 -1.276459 0.084414 3.583358 7 6 0 -1.220364 -0.103453 2.200258 8 1 0 -2.144379 -0.226036 1.640263 9 1 0 -2.240955 0.106623 4.083919 10 1 0 -0.139159 0.396316 5.393844 11 1 0 2.047737 0.301529 4.214653 12 6 0 2.530253 0.086336 1.652112 13 8 0 2.777034 0.458941 0.520248 14 1 0 3.361293 -0.151801 2.354648 15 1 0 0.318738 0.636502 -0.485888 16 1 0 0.714370 -1.058554 -0.314996 17 1 0 -0.990737 -0.559281 -0.354705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509344 0.000000 3 C 2.564520 1.416399 0.000000 4 C 3.844235 2.445018 1.402581 0.000000 5 C 4.345238 2.836501 2.433587 1.392106 0.000000 6 C 3.816668 2.442445 2.791462 2.400390 1.394742 7 C 2.518764 1.398512 2.407625 2.772153 2.420777 8 H 2.700410 2.145649 3.394648 3.859484 3.401024 9 H 4.670977 3.418445 3.878257 3.389633 2.155874 10 H 5.431158 3.922564 3.417646 2.156265 1.086113 11 H 4.713056 3.423464 2.151117 1.088295 2.153379 12 C 3.035729 2.548298 1.482270 2.452049 3.750800 13 O 2.915537 3.009891 2.406971 3.555806 4.771760 14 H 4.096745 3.471190 2.184992 2.614088 4.001493 15 H 1.094669 2.159723 2.953411 4.241258 4.839585 16 H 1.094707 2.170764 2.832108 4.183055 4.882313 17 H 1.094596 2.151915 3.452743 4.594023 4.824799 6 7 8 9 10 6 C 0.000000 7 C 1.396928 0.000000 8 H 2.150647 1.087393 0.000000 9 H 1.086879 2.152653 2.468085 0.000000 10 H 2.160693 3.408484 4.300883 2.493466 0.000000 11 H 3.390568 3.860347 4.947690 4.295108 2.486360 12 C 4.268580 3.795210 4.685072 5.355233 4.606779 13 O 5.094480 4.372404 5.093519 6.164746 5.679792 14 H 4.803569 4.584513 5.552322 5.868760 4.668009 15 H 4.405476 3.183041 3.366219 5.264592 5.902423 16 H 4.524040 3.313898 3.562101 5.426051 5.952815 17 H 4.000540 2.605445 2.328485 4.659169 5.889326 11 12 13 14 15 11 H 0.000000 12 C 2.616438 0.000000 13 O 3.768990 1.216902 0.000000 14 H 2.321758 1.113954 2.019749 0.000000 15 H 5.019634 3.124824 2.662153 4.236415 0.000000 16 H 4.913798 2.911652 2.693512 3.867222 1.748983 17 H 5.554489 4.103840 3.999802 5.142645 1.778153 16 17 16 H 0.000000 17 H 1.777143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9380368 1.4636238 0.9929085 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3201361367 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000901 0.005341 0.001857 Rot= 0.999999 0.000093 0.000073 -0.001264 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.887407652 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025020 -0.000155183 -0.000251659 2 6 0.000433222 0.000025778 0.000169392 3 6 -0.001251170 0.003726839 -0.001836702 4 6 0.000402402 -0.004455930 0.000900426 5 6 0.000101131 0.000039088 -0.000019263 6 6 0.000000927 -0.000023645 -0.000045858 7 6 -0.000142538 0.000025013 -0.000032224 8 1 -0.000000928 0.000003248 0.000018607 9 1 -0.000010641 -0.000011374 -0.000002052 10 1 -0.000004961 -0.000008613 0.000014349 11 1 0.000023548 -0.000003781 -0.000048473 12 6 0.001106397 0.006265184 0.002720825 13 8 -0.000565955 -0.005449232 -0.001749864 14 1 -0.000014356 -0.000066784 0.000050309 15 1 -0.000011351 -0.000009880 0.000025392 16 1 -0.000012964 0.000063368 0.000036653 17 1 -0.000027743 0.000035904 0.000050140 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265184 RMS 0.001540156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006179261 RMS 0.000923711 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-04 DEPred=-2.52D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.1905D+00 3.8773D-01 Trust test= 9.95D-01 RLast= 1.29D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.01289 0.01927 0.02024 0.02043 Eigenvalues --- 0.02177 0.02284 0.02468 0.02582 0.02792 Eigenvalues --- 0.04944 0.06161 0.06789 0.11735 0.14001 Eigenvalues --- 0.14477 0.14811 0.15568 0.15909 0.16073 Eigenvalues --- 0.16326 0.18898 0.20621 0.21465 0.22240 Eigenvalues --- 0.23611 0.27834 0.30371 0.32199 0.32867 Eigenvalues --- 0.33693 0.33878 0.34201 0.35193 0.35220 Eigenvalues --- 0.35273 0.35507 0.37058 0.42313 0.44887 Eigenvalues --- 0.47860 0.48629 0.50752 0.872901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36322664D-06 EMin= 2.01865113D-03 Quartic linear search produced a step of 0.01513. Iteration 1 RMS(Cart)= 0.00104051 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00014 0.00000 0.00055 0.00055 2.85279 R2 2.06863 -0.00002 0.00000 -0.00005 -0.00005 2.06858 R3 2.06870 -0.00006 0.00001 -0.00025 -0.00024 2.06846 R4 2.06849 0.00000 -0.00000 0.00000 0.00000 2.06849 R5 2.67661 -0.00023 -0.00002 -0.00063 -0.00064 2.67596 R6 2.64280 0.00010 -0.00001 0.00042 0.00041 2.64321 R7 2.65049 0.00015 -0.00003 0.00045 0.00043 2.65092 R8 2.80108 0.00009 0.00004 0.00026 0.00029 2.80138 R9 2.63070 -0.00008 0.00002 -0.00031 -0.00029 2.63041 R10 2.05658 -0.00001 0.00000 -0.00001 -0.00000 2.05658 R11 2.63568 0.00008 -0.00000 0.00026 0.00026 2.63594 R12 2.05246 0.00001 -0.00000 0.00003 0.00003 2.05249 R13 2.63981 0.00003 0.00001 -0.00016 -0.00015 2.63966 R14 2.05390 0.00001 -0.00000 0.00003 0.00003 2.05393 R15 2.05487 -0.00001 0.00000 -0.00003 -0.00003 2.05485 R16 2.29961 -0.00016 -0.00001 -0.00021 -0.00022 2.29939 R17 2.10507 0.00004 -0.00000 0.00016 0.00016 2.10523 A1 1.93854 -0.00002 -0.00002 -0.00011 -0.00013 1.93841 A2 1.95405 -0.00000 0.00001 0.00005 0.00006 1.95411 A3 1.92772 -0.00007 0.00002 -0.00059 -0.00057 1.92715 A4 1.85076 0.00001 0.00003 0.00018 0.00020 1.85096 A5 1.89588 0.00002 -0.00001 -0.00008 -0.00010 1.89578 A6 1.89425 0.00006 -0.00003 0.00060 0.00057 1.89482 A7 2.13668 0.00019 -0.00003 0.00088 0.00085 2.13754 A8 2.09423 -0.00011 0.00004 -0.00087 -0.00083 2.09340 A9 2.05228 -0.00007 -0.00001 -0.00002 -0.00003 2.05225 A10 2.09966 0.00017 0.00004 0.00018 0.00022 2.09988 A11 2.14777 -0.00014 -0.00002 -0.00060 -0.00062 2.14716 A12 2.03140 0.00011 -0.00001 0.00054 0.00052 2.03192 A13 2.11361 -0.00008 -0.00003 -0.00007 -0.00010 2.11350 A14 2.07531 -0.00001 0.00003 -0.00043 -0.00040 2.07491 A15 2.09427 0.00010 -0.00000 0.00050 0.00050 2.09477 A16 2.07576 -0.00003 0.00001 -0.00008 -0.00007 2.07569 A17 2.10201 0.00002 -0.00001 0.00009 0.00009 2.10209 A18 2.10541 0.00001 0.00000 -0.00002 -0.00002 2.10539 A19 2.09887 0.00005 0.00000 0.00012 0.00012 2.09900 A20 2.09640 -0.00002 -0.00000 -0.00006 -0.00006 2.09634 A21 2.08791 -0.00003 -0.00000 -0.00006 -0.00006 2.08785 A22 2.12562 -0.00002 -0.00001 -0.00011 -0.00012 2.12550 A23 2.07357 0.00003 0.00000 0.00016 0.00016 2.07373 A24 2.08395 -0.00000 0.00001 -0.00004 -0.00004 2.08391 A25 2.19743 0.00019 -0.00002 0.00009 0.00006 2.19748 A26 1.98735 0.00004 0.00009 -0.00042 -0.00035 1.98700 A27 2.09528 0.00016 0.00005 0.00034 0.00038 2.09565 D1 -1.22054 0.00001 -0.00040 -0.00184 -0.00224 -1.22278 D2 1.92190 -0.00003 -0.00042 -0.00136 -0.00178 1.92012 D3 0.84479 0.00001 -0.00037 -0.00165 -0.00203 0.84276 D4 -2.29596 -0.00003 -0.00039 -0.00117 -0.00157 -2.29753 D5 2.95788 0.00004 -0.00039 -0.00126 -0.00165 2.95623 D6 -0.18287 -0.00000 -0.00041 -0.00078 -0.00119 -0.18407 D7 3.10945 0.00073 0.00006 0.00144 0.00150 3.11094 D8 0.07169 -0.00099 -0.00004 0.00000 -0.00004 0.07165 D9 -0.03297 0.00077 0.00008 0.00097 0.00105 -0.03192 D10 -3.07073 -0.00095 -0.00002 -0.00047 -0.00049 -3.07122 D11 -3.10828 -0.00028 0.00004 -0.00114 -0.00110 -3.10938 D12 0.02268 -0.00015 0.00003 -0.00057 -0.00053 0.02214 D13 0.03412 -0.00032 0.00002 -0.00068 -0.00066 0.03346 D14 -3.11811 -0.00019 0.00001 -0.00011 -0.00010 -3.11821 D15 0.00940 -0.00078 -0.00014 -0.00081 -0.00095 0.00845 D16 -3.13313 -0.00066 -0.00012 -0.00051 -0.00063 -3.13376 D17 3.05387 0.00081 -0.00004 0.00047 0.00042 3.05429 D18 -0.08867 0.00093 -0.00003 0.00077 0.00074 -0.08793 D19 0.42353 -0.00452 0.00010 0.00137 0.00147 0.42500 D20 -2.80363 0.00088 0.00122 0.00147 0.00270 -2.80094 D21 -2.61800 -0.00618 0.00000 0.00000 0.00000 -2.61799 D22 0.43803 -0.00079 0.00112 0.00010 0.00123 0.43926 D23 0.01428 0.00031 0.00009 0.00032 0.00042 0.01470 D24 -3.13328 0.00020 0.00007 -0.00011 -0.00004 -3.13333 D25 -3.12636 0.00018 0.00008 0.00002 0.00010 -3.12627 D26 0.00926 0.00008 0.00005 -0.00041 -0.00036 0.00890 D27 -0.01354 0.00016 0.00001 -0.00002 -0.00001 -0.01355 D28 3.12817 -0.00006 -0.00004 -0.00020 -0.00024 3.12793 D29 3.13404 0.00026 0.00003 0.00041 0.00045 3.13448 D30 -0.00744 0.00005 -0.00001 0.00023 0.00022 -0.00722 D31 -0.01122 -0.00015 -0.00006 0.00021 0.00015 -0.01108 D32 3.14107 -0.00027 -0.00006 -0.00036 -0.00042 3.14065 D33 3.13025 0.00007 -0.00002 0.00040 0.00038 3.13063 D34 -0.00064 -0.00006 -0.00001 -0.00018 -0.00019 -0.00083 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004169 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-7.148288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005996 -0.289343 0.007915 2 6 0 -0.004399 -0.125533 1.508598 3 6 0 1.183955 0.007611 2.267090 4 6 0 1.120286 0.194302 3.655960 5 6 0 -0.102385 0.242921 4.319469 6 6 0 -1.276431 0.084721 3.583075 7 6 0 -1.220076 -0.102728 2.200007 8 1 0 -2.143978 -0.225464 1.639887 9 1 0 -2.241059 0.106628 4.083425 10 1 0 -0.139582 0.395610 5.394170 11 1 0 2.047836 0.301291 4.215053 12 6 0 2.530408 0.086671 1.651951 13 8 0 2.777192 0.459729 0.520362 14 1 0 3.361200 -0.153825 2.354111 15 1 0 0.316532 0.636468 -0.486744 16 1 0 0.715435 -1.057756 -0.315105 17 1 0 -0.990799 -0.561305 -0.353440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509633 0.000000 3 C 2.565080 1.416058 0.000000 4 C 3.844968 2.445071 1.402807 0.000000 5 C 4.345636 2.836610 2.433579 1.391953 0.000000 6 C 3.816583 2.442484 2.791283 2.400328 1.394879 7 C 2.518600 1.398727 2.407497 2.772241 2.420915 8 H 2.699964 2.145932 3.394531 3.859556 3.401125 9 H 4.670742 3.418520 3.878092 3.389551 2.155972 10 H 5.431583 3.922695 3.417737 2.156193 1.086130 11 H 4.713594 3.423265 2.151070 1.088293 2.153546 12 C 3.035933 2.547710 1.482424 2.452770 3.751222 13 O 2.916031 3.009384 2.407047 3.556369 4.772022 14 H 4.096388 3.470295 2.184956 2.614899 4.002058 15 H 1.094644 2.159869 2.954908 4.243056 4.840461 16 H 1.094580 2.170967 2.832357 4.183409 4.882610 17 H 1.094597 2.151760 3.452593 4.593790 4.824121 6 7 8 9 10 6 C 0.000000 7 C 1.396850 0.000000 8 H 2.150542 1.087379 0.000000 9 H 1.086893 2.152557 2.467912 0.000000 10 H 2.160820 3.408590 4.300928 2.493545 0.000000 11 H 3.390730 3.860427 4.947753 4.295328 2.486768 12 C 4.268637 3.795045 4.684811 5.355311 4.607439 13 O 5.094380 4.372153 5.093206 6.164653 5.680290 14 H 4.803632 4.584153 5.551778 5.868873 4.668974 15 H 4.405154 3.182170 3.364461 5.263881 5.903491 16 H 4.524223 3.314223 3.562436 5.426207 5.953080 17 H 3.999386 2.604410 2.327223 4.657796 5.888572 11 12 13 14 15 11 H 0.000000 12 C 2.616951 0.000000 13 O 3.769324 1.216786 0.000000 14 H 2.322749 1.114039 2.019938 0.000000 15 H 5.021619 3.126905 2.664648 4.238517 0.000000 16 H 4.913720 2.910867 2.692881 3.865473 1.748994 17 H 5.554143 4.103701 4.000475 5.141670 1.778073 16 17 16 H 0.000000 17 H 1.777405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9376313 1.4635706 0.9928605 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.3103503062 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.24D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000373 0.000566 0.000018 Rot= 1.000000 -0.000005 0.000020 -0.000028 Ang= -0.00 deg. 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) = -384.887408457 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023620 -0.000025411 -0.000048517 2 6 0.000061559 0.000006354 0.000043927 3 6 -0.001078328 0.003687076 -0.001790784 4 6 0.000512876 -0.004411121 0.000663221 5 6 0.000016175 0.000000723 -0.000012558 6 6 0.000005244 0.000002264 -0.000003187 7 6 -0.000020346 -0.000001582 -0.000006724 8 1 0.000001929 0.000001870 0.000007472 9 1 -0.000001328 -0.000003356 0.000000155 10 1 -0.000006328 -0.000001970 0.000000723 11 1 0.000002989 0.000001659 -0.000013136 12 6 0.001059316 0.006097840 0.002983807 13 8 -0.000551795 -0.005375057 -0.001855832 14 1 -0.000001082 -0.000000943 0.000007834 15 1 0.000006345 0.000004807 0.000002360 16 1 0.000009076 0.000007224 0.000007487 17 1 0.000007319 0.000009623 0.000013751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097840 RMS 0.001520997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006131287 RMS 0.000914774 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 36 out of 61 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 DE= -8.04D-07 DEPred=-7.15D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.59D-03 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00200 0.01272 0.01918 0.02026 0.02061 Eigenvalues --- 0.02178 0.02282 0.02472 0.02582 0.02795 Eigenvalues --- 0.04997 0.06132 0.06815 0.11734 0.14027 Eigenvalues --- 0.14231 0.14706 0.15549 0.15694 0.16068 Eigenvalues --- 0.16128 0.18602 0.20531 0.21372 0.22211 Eigenvalues --- 0.23472 0.27820 0.29645 0.32203 0.32871 Eigenvalues --- 0.33680 0.33885 0.34211 0.35201 0.35222 Eigenvalues --- 0.35270 0.35506 0.36935 0.42270 0.44893 Eigenvalues --- 0.47654 0.48635 0.50522 0.869321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05028817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08863 -0.08863 Iteration 1 RMS(Cart)= 0.00011595 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85279 0.00002 0.00005 0.00007 0.00012 2.85291 R2 2.06858 0.00000 -0.00000 0.00002 0.00001 2.06859 R3 2.06846 -0.00000 -0.00002 0.00000 -0.00002 2.06844 R4 2.06849 -0.00001 0.00000 -0.00004 -0.00004 2.06845 R5 2.67596 -0.00008 -0.00006 -0.00008 -0.00014 2.67582 R6 2.64321 0.00001 0.00004 0.00002 0.00006 2.64327 R7 2.65092 -0.00001 0.00004 0.00003 0.00007 2.65099 R8 2.80138 0.00003 0.00003 0.00008 0.00011 2.80148 R9 2.63041 -0.00001 -0.00003 -0.00004 -0.00006 2.63035 R10 2.05658 -0.00000 -0.00000 -0.00001 -0.00001 2.05656 R11 2.63594 0.00003 0.00002 -0.00000 0.00002 2.63596 R12 2.05249 0.00000 0.00000 -0.00000 0.00000 2.05249 R13 2.63966 0.00003 -0.00001 -0.00002 -0.00003 2.63963 R14 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R15 2.05485 -0.00001 -0.00000 -0.00002 -0.00002 2.05483 R16 2.29939 -0.00003 -0.00002 -0.00004 -0.00006 2.29934 R17 2.10523 0.00000 0.00001 0.00002 0.00003 2.10526 A1 1.93841 -0.00001 -0.00001 -0.00006 -0.00007 1.93834 A2 1.95411 -0.00001 0.00001 -0.00006 -0.00005 1.95406 A3 1.92715 -0.00001 -0.00005 -0.00002 -0.00007 1.92708 A4 1.85096 0.00000 0.00002 -0.00001 0.00000 1.85097 A5 1.89578 0.00001 -0.00001 0.00004 0.00003 1.89582 A6 1.89482 0.00002 0.00005 0.00012 0.00017 1.89499 A7 2.13754 0.00004 0.00008 -0.00002 0.00005 2.13759 A8 2.09340 0.00003 -0.00007 -0.00000 -0.00008 2.09332 A9 2.05225 -0.00007 -0.00000 0.00002 0.00002 2.05227 A10 2.09988 0.00015 0.00002 0.00001 0.00003 2.09990 A11 2.14716 -0.00003 -0.00005 -0.00005 -0.00011 2.14705 A12 2.03192 0.00003 0.00005 0.00005 0.00010 2.03202 A13 2.11350 -0.00008 -0.00001 -0.00002 -0.00003 2.11347 A14 2.07491 0.00003 -0.00004 -0.00006 -0.00010 2.07481 A15 2.09477 0.00005 0.00004 0.00008 0.00013 2.09490 A16 2.07569 -0.00001 -0.00001 0.00001 0.00000 2.07569 A17 2.10209 0.00001 0.00001 0.00003 0.00004 2.10214 A18 2.10539 -0.00000 -0.00000 -0.00004 -0.00005 2.10534 A19 2.09900 0.00003 0.00001 0.00001 0.00002 2.09902 A20 2.09634 -0.00001 -0.00001 -0.00001 -0.00002 2.09632 A21 2.08785 -0.00002 -0.00001 -0.00000 -0.00001 2.08784 A22 2.12550 -0.00001 -0.00001 -0.00003 -0.00004 2.12545 A23 2.07373 0.00001 0.00001 0.00005 0.00006 2.07379 A24 2.08391 0.00000 -0.00000 -0.00001 -0.00002 2.08390 A25 2.19748 0.00014 0.00001 0.00003 0.00004 2.19752 A26 1.98700 0.00012 -0.00003 -0.00004 -0.00007 1.98693 A27 2.09565 0.00013 0.00003 0.00000 0.00004 2.09569 D1 -1.22278 0.00003 -0.00020 0.00007 -0.00013 -1.22291 D2 1.92012 -0.00002 -0.00016 0.00004 -0.00012 1.92000 D3 0.84276 0.00002 -0.00018 -0.00003 -0.00021 0.84256 D4 -2.29753 -0.00003 -0.00014 -0.00006 -0.00020 -2.29772 D5 2.95623 0.00003 -0.00015 0.00007 -0.00008 2.95615 D6 -0.18407 -0.00002 -0.00011 0.00004 -0.00007 -0.18413 D7 3.11094 0.00069 0.00013 -0.00007 0.00006 3.11100 D8 0.07165 -0.00099 -0.00000 -0.00016 -0.00016 0.07149 D9 -0.03192 0.00074 0.00009 -0.00004 0.00005 -0.03188 D10 -3.07122 -0.00094 -0.00004 -0.00013 -0.00017 -3.07139 D11 -3.10938 -0.00025 -0.00010 0.00003 -0.00006 -3.10944 D12 0.02214 -0.00014 -0.00005 0.00002 -0.00003 0.02212 D13 0.03346 -0.00030 -0.00006 0.00001 -0.00005 0.03340 D14 -3.11821 -0.00019 -0.00001 -0.00001 -0.00002 -3.11822 D15 0.00845 -0.00076 -0.00008 0.00005 -0.00003 0.00842 D16 -3.13376 -0.00065 -0.00006 0.00009 0.00003 -3.13373 D17 3.05429 0.00081 0.00004 0.00013 0.00016 3.05445 D18 -0.08793 0.00093 0.00007 0.00016 0.00023 -0.08770 D19 0.42500 -0.00450 0.00013 0.00007 0.00021 0.42520 D20 -2.80094 0.00081 0.00024 -0.00003 0.00021 -2.80073 D21 -2.61799 -0.00613 0.00000 0.00000 -0.00000 -2.61800 D22 0.43926 -0.00082 0.00011 -0.00011 0.00000 0.43926 D23 0.01470 0.00030 0.00004 -0.00002 0.00001 0.01471 D24 -3.13333 0.00020 -0.00000 -0.00004 -0.00005 -3.13337 D25 -3.12627 0.00018 0.00001 -0.00006 -0.00005 -3.12632 D26 0.00890 0.00009 -0.00003 -0.00008 -0.00011 0.00879 D27 -0.01355 0.00016 -0.00000 -0.00002 -0.00002 -0.01357 D28 3.12793 -0.00005 -0.00002 -0.00006 -0.00008 3.12785 D29 3.13448 0.00025 0.00004 0.00000 0.00004 3.13453 D30 -0.00722 0.00004 0.00002 -0.00004 -0.00002 -0.00725 D31 -0.01108 -0.00015 0.00001 0.00002 0.00004 -0.01104 D32 3.14065 -0.00026 -0.00004 0.00004 0.00000 3.14065 D33 3.13063 0.00006 0.00003 0.00007 0.00010 3.13073 D34 -0.00083 -0.00006 -0.00002 0.00008 0.00007 -0.00077 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.469796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4161 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4028 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2168 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.0628 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9624 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4175 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.0524 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.6203 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5651 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.4718 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9429 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5853 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.314 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 123.023 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0948 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.8835 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0217 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 118.928 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4411 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6299 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2637 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1115 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6248 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.782 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8161 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3995 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.9066 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 113.8469 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.072 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -70.06 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 110.0146 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 48.2867 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -131.6387 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 169.3792 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -10.5462 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.2439 -DE/DX = 0.0007 ! ! D8 D(1,2,3,12) 4.1052 -DE/DX = -0.001 ! ! D9 D(7,2,3,4) -1.8291 -DE/DX = 0.0007 ! ! D10 D(7,2,3,12) -175.9677 -DE/DX = -0.0009 ! ! D11 D(1,2,7,6) -178.1541 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 1.2688 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.9169 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.6602 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 0.4842 -DE/DX = -0.0008 ! ! D16 D(2,3,4,11) -179.5514 -DE/DX = -0.0006 ! ! D17 D(12,3,4,5) 174.9978 -DE/DX = 0.0008 ! ! D18 D(12,3,4,11) -5.0379 -DE/DX = 0.0009 ! ! D19 D(2,3,12,13) 24.3506 -DE/DX = -0.0045 ! ! D20 D(2,3,12,14) -160.4818 -DE/DX = 0.0008 ! ! D21 D(4,3,12,13) -150.0001 -DE/DX = -0.0061 ! ! D22 D(4,3,12,14) 25.1675 -DE/DX = -0.0008 ! ! D23 D(3,4,5,6) 0.842 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) -179.5263 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.122 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.5098 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.7763 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.217 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.5927 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.414 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.6346 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.9457 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.372 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.0476 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01123255 RMS(Int)= 0.00772738 Iteration 2 RMS(Cart)= 0.00024263 RMS(Int)= 0.00772300 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00772300 Iteration 1 RMS(Cart)= 0.00476883 RMS(Int)= 0.00327968 Iteration 2 RMS(Cart)= 0.00202729 RMS(Int)= 0.00365837 Iteration 3 RMS(Cart)= 0.00086185 RMS(Int)= 0.00401156 Iteration 4 RMS(Cart)= 0.00036642 RMS(Int)= 0.00418711 Iteration 5 RMS(Cart)= 0.00015579 RMS(Int)= 0.00426566 Iteration 6 RMS(Cart)= 0.00006624 RMS(Int)= 0.00429972 Iteration 7 RMS(Cart)= 0.00002816 RMS(Int)= 0.00431431 Iteration 8 RMS(Cart)= 0.00001198 RMS(Int)= 0.00432054 Iteration 9 RMS(Cart)= 0.00000509 RMS(Int)= 0.00432319 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00432432 Iteration 11 RMS(Cart)= 0.00000092 RMS(Int)= 0.00432480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003169 -0.298459 0.007383 2 6 0 -0.004829 -0.135554 1.508244 3 6 0 1.185893 -0.014182 2.265515 4 6 0 1.121555 0.186295 3.652801 5 6 0 -0.100545 0.244855 4.316470 6 6 0 -1.275538 0.088914 3.581738 7 6 0 -1.220369 -0.102945 2.199573 8 1 0 -2.145144 -0.219673 1.639629 9 1 0 -2.239918 0.119249 4.082136 10 1 0 -0.136511 0.404921 5.390142 11 1 0 2.049441 0.294480 4.211096 12 6 0 2.530800 0.073209 1.647985 13 8 0 2.779453 0.533459 0.549136 14 1 0 3.361689 -0.165359 2.350716 15 1 0 0.321600 0.624933 -0.486799 16 1 0 0.705631 -1.072868 -0.316542 17 1 0 -0.996247 -0.561276 -0.353442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509697 0.000000 3 C 2.564919 1.416337 0.000000 4 C 3.843806 2.443656 1.403173 0.000000 5 C 4.344442 2.835491 2.434839 1.391910 0.000000 6 C 3.815909 2.442226 2.793155 2.400122 1.394545 7 C 2.518128 1.398763 2.408801 2.771306 2.419963 8 H 2.699201 2.145994 3.395552 3.858626 3.400243 9 H 4.670067 3.418402 3.879961 3.389443 2.155830 10 H 5.430318 3.921555 3.418727 2.156126 1.086134 11 H 4.712749 3.422041 2.150876 1.088287 2.153139 12 C 3.036220 2.548043 1.482483 2.453171 3.751567 13 O 2.948446 3.019882 2.405265 3.535801 4.750841 14 H 4.097387 3.470459 2.182705 2.614821 4.002441 15 H 1.094654 2.159882 2.954777 4.238941 4.836741 16 H 1.094573 2.170980 2.831694 4.184994 4.883761 17 H 1.094577 2.151749 3.452533 4.592813 4.822884 6 7 8 9 10 6 C 0.000000 7 C 1.396507 0.000000 8 H 2.150169 1.087370 0.000000 9 H 1.086898 2.152415 2.467730 0.000000 10 H 2.160456 3.407698 4.300125 2.493353 0.000000 11 H 3.390255 3.859511 4.946852 4.294873 2.486108 12 C 4.269409 3.795596 4.685115 5.356021 4.607420 13 O 5.083035 4.373503 5.099808 6.152051 5.652850 14 H 4.804575 4.584974 5.552820 5.869993 4.669126 15 H 4.403539 3.181834 3.364503 5.262343 5.898873 16 H 4.524528 3.313769 3.561105 5.426396 5.954772 17 H 3.998298 2.603495 2.325724 4.656628 5.887397 11 12 13 14 15 11 H 0.000000 12 C 2.617289 0.000000 13 O 3.741654 1.217016 0.000000 14 H 2.322598 1.114056 2.018176 0.000000 15 H 5.016458 3.121261 2.668814 4.232989 0.000000 16 H 4.916805 2.916180 2.762322 3.872013 1.748999 17 H 5.553696 4.104673 4.033485 5.144008 1.778088 16 17 16 H 0.000000 17 H 1.777491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9142931 1.4670397 0.9953222 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2341614665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.005586 0.015700 0.002333 Rot= 0.999995 -0.001789 0.000519 -0.002577 Ang= -0.36 deg. 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) = -384.885941693 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217468 0.000074379 -0.000070069 2 6 0.000216216 -0.000471904 0.000387975 3 6 -0.003794691 0.002841359 -0.002749766 4 6 0.001692873 -0.005501578 0.000321634 5 6 -0.000178106 0.000243122 -0.000097741 6 6 -0.000132374 0.000110677 0.000230848 7 6 0.000100289 0.000107463 -0.000337035 8 1 -0.000001174 0.000005897 -0.000017804 9 1 0.000006839 -0.000074179 0.000009199 10 1 0.000071027 0.000039137 -0.000020870 11 1 0.000017895 -0.000177137 0.000108528 12 6 0.002699559 0.015032322 0.006891970 13 8 -0.001215137 -0.008868854 -0.003524237 14 1 0.000179086 -0.003099297 -0.001089147 15 1 -0.000053098 0.000101458 0.000150319 16 1 -0.000002630 -0.000247218 -0.000081284 17 1 0.000175957 -0.000115647 -0.000112519 ------------------------------------------------------------------- Cartesian Forces: Max 0.015032322 RMS 0.002965220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009987413 RMS 0.001600612 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.01280 0.01920 0.02026 0.02062 Eigenvalues --- 0.02178 0.02283 0.02472 0.02582 0.02795 Eigenvalues --- 0.05036 0.06133 0.06816 0.11734 0.14027 Eigenvalues --- 0.14231 0.14706 0.15548 0.15694 0.16068 Eigenvalues --- 0.16129 0.18591 0.20510 0.21344 0.22207 Eigenvalues --- 0.23464 0.27803 0.29644 0.32203 0.32869 Eigenvalues --- 0.33680 0.33884 0.34210 0.35201 0.35222 Eigenvalues --- 0.35269 0.35506 0.36918 0.42261 0.44884 Eigenvalues --- 0.47654 0.48633 0.50493 0.869311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.00332189D-04 EMin= 2.00419409D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01759987 RMS(Int)= 0.00061488 Iteration 2 RMS(Cart)= 0.00057513 RMS(Int)= 0.00015473 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015473 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85291 0.00013 0.00000 0.00099 0.00099 2.85390 R2 2.06860 0.00000 0.00000 0.00007 0.00007 2.06867 R3 2.06844 0.00020 0.00000 0.00035 0.00035 2.06879 R4 2.06845 -0.00010 0.00000 -0.00032 -0.00032 2.06813 R5 2.67649 -0.00078 0.00000 -0.00249 -0.00249 2.67400 R6 2.64328 -0.00018 0.00000 -0.00020 -0.00020 2.64308 R7 2.65161 -0.00067 0.00000 -0.00139 -0.00139 2.65022 R8 2.80149 0.00074 0.00000 0.00367 0.00367 2.80516 R9 2.63033 0.00020 0.00000 0.00067 0.00067 2.63100 R10 2.05656 0.00005 0.00000 -0.00004 -0.00004 2.05652 R11 2.63531 0.00029 0.00000 0.00026 0.00025 2.63556 R12 2.05250 -0.00002 0.00000 0.00000 0.00000 2.05250 R13 2.63902 0.00039 0.00000 0.00069 0.00069 2.63971 R14 2.05394 -0.00000 0.00000 -0.00002 -0.00002 2.05392 R15 2.05483 0.00001 0.00000 -0.00006 -0.00006 2.05477 R16 2.29983 -0.00042 0.00000 -0.00139 -0.00139 2.29843 R17 2.10526 0.00011 0.00000 0.00014 0.00014 2.10541 A1 1.93834 -0.00027 0.00000 -0.00135 -0.00135 1.93699 A2 1.95406 0.00004 0.00000 0.00013 0.00013 1.95419 A3 1.92708 0.00025 0.00000 0.00102 0.00102 1.92810 A4 1.85097 0.00015 0.00000 0.00185 0.00185 1.85282 A5 1.89582 0.00002 0.00000 -0.00034 -0.00034 1.89548 A6 1.89499 -0.00021 0.00000 -0.00132 -0.00132 1.89367 A7 2.13688 -0.00055 0.00000 -0.00169 -0.00169 2.13520 A8 2.09263 0.00067 0.00000 0.00223 0.00223 2.09486 A9 2.05367 -0.00012 0.00000 -0.00054 -0.00054 2.05313 A10 2.09707 0.00095 0.00000 0.00341 0.00340 2.10046 A11 2.14721 -0.00046 0.00000 -0.00212 -0.00213 2.14508 A12 2.03198 -0.00027 0.00000 -0.00048 -0.00048 2.03150 A13 2.11493 -0.00059 0.00000 -0.00269 -0.00270 2.11223 A14 2.07408 0.00036 0.00000 0.00166 0.00167 2.07574 A15 2.09418 0.00023 0.00000 0.00103 0.00103 2.09521 A16 2.07585 0.00005 0.00000 0.00061 0.00060 2.07646 A17 2.10204 -0.00010 0.00000 -0.00038 -0.00038 2.10166 A18 2.10528 0.00005 0.00000 -0.00023 -0.00023 2.10505 A19 2.09847 -0.00001 0.00000 0.00034 0.00033 2.09881 A20 2.09660 0.00000 0.00000 -0.00023 -0.00023 2.09637 A21 2.08811 0.00001 0.00000 -0.00010 -0.00010 2.08801 A22 2.12551 -0.00025 0.00000 -0.00102 -0.00102 2.12449 A23 2.07379 0.00011 0.00000 0.00073 0.00073 2.07453 A24 2.08382 0.00014 0.00000 0.00028 0.00028 2.08410 A25 2.19414 0.00048 0.00000 0.00021 -0.00058 2.19356 A26 1.98366 0.00112 0.00000 0.00654 0.00575 1.98941 A27 2.09225 0.00023 0.00000 0.00439 0.00360 2.09585 D1 -1.22335 0.00003 0.00000 -0.01703 -0.01703 -1.24038 D2 1.92045 -0.00007 0.00000 -0.01804 -0.01804 1.90240 D3 0.84211 0.00007 0.00000 -0.01551 -0.01551 0.82660 D4 -2.29728 -0.00003 0.00000 -0.01652 -0.01652 -2.31380 D5 2.95570 0.00001 0.00000 -0.01639 -0.01639 2.93931 D6 -0.18369 -0.00010 0.00000 -0.01741 -0.01741 -0.20109 D7 3.09919 0.00096 0.00000 0.00405 0.00405 3.10324 D8 0.08839 -0.00109 0.00000 -0.00356 -0.00355 0.08484 D9 -0.04457 0.00106 0.00000 0.00504 0.00505 -0.03952 D10 -3.05536 -0.00098 0.00000 -0.00256 -0.00255 -3.05792 D11 -3.10517 -0.00032 0.00000 0.00169 0.00170 -3.10347 D12 0.02448 -0.00017 0.00000 0.00150 0.00150 0.02598 D13 0.03853 -0.00042 0.00000 0.00073 0.00073 0.03926 D14 -3.11501 -0.00027 0.00000 0.00053 0.00053 -3.11448 D15 0.02140 -0.00114 0.00000 -0.00833 -0.00833 0.01307 D16 -3.12268 -0.00092 0.00000 -0.00731 -0.00732 -3.13000 D17 3.04058 0.00076 0.00000 -0.00136 -0.00135 3.03922 D18 -0.10350 0.00097 0.00000 -0.00034 -0.00034 -0.10384 D19 0.50205 -0.00792 0.00000 0.00762 0.00760 0.50965 D20 -2.81446 0.00416 0.00000 0.08164 0.08166 -2.73280 D21 -2.51328 -0.00999 0.00000 0.00000 0.00000 -2.51328 D22 0.45340 0.00210 0.00000 0.07402 0.07406 0.52746 D23 0.00961 0.00049 0.00000 0.00552 0.00551 0.01512 D24 -3.13687 0.00034 0.00000 0.00346 0.00346 -3.13341 D25 -3.12947 0.00027 0.00000 0.00449 0.00449 -3.12498 D26 0.00724 0.00012 0.00000 0.00243 0.00243 0.00967 D27 -0.01624 0.00020 0.00000 0.00042 0.00041 -0.01583 D28 3.12870 -0.00013 0.00000 -0.00298 -0.00298 3.12572 D29 3.13025 0.00036 0.00000 0.00248 0.00247 3.13272 D30 -0.00800 0.00003 0.00000 -0.00091 -0.00092 -0.00891 D31 -0.00843 -0.00023 0.00000 -0.00356 -0.00356 -0.01200 D32 -3.13801 -0.00038 0.00000 -0.00337 -0.00336 -3.14138 D33 3.12983 0.00009 0.00000 -0.00019 -0.00019 3.12964 D34 0.00025 -0.00005 0.00000 0.00001 0.00001 0.00026 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.113340 0.001800 NO RMS Displacement 0.017656 0.001200 NO Predicted change in Energy=-2.535973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008284 -0.297254 0.009172 2 6 0 -0.005097 -0.132635 1.510333 3 6 0 1.182856 -0.003962 2.268284 4 6 0 1.120502 0.192969 3.655423 5 6 0 -0.102810 0.250662 4.317680 6 6 0 -1.277190 0.090894 3.582535 7 6 0 -1.221274 -0.104539 2.200531 8 1 0 -2.145364 -0.227363 1.640818 9 1 0 -2.241675 0.117851 4.082906 10 1 0 -0.139879 0.411164 5.391252 11 1 0 2.048212 0.299883 4.214213 12 6 0 2.528897 0.085551 1.648866 13 8 0 2.775507 0.548524 0.551518 14 1 0 3.359398 -0.225336 2.323335 15 1 0 0.306498 0.633161 -0.484539 16 1 0 0.727410 -1.057200 -0.313064 17 1 0 -0.984146 -0.582369 -0.353481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510220 0.000000 3 C 2.563051 1.415019 0.000000 4 C 3.843500 2.444259 1.402435 0.000000 5 C 4.344628 2.835077 2.432652 1.392267 0.000000 6 C 3.817332 2.441763 2.790713 2.400971 1.394680 7 C 2.520120 1.398659 2.407187 2.772929 2.420630 8 H 2.702841 2.146332 3.394212 3.860207 3.400901 9 H 4.672252 3.418063 3.877512 3.390076 2.155806 10 H 5.430524 3.921150 3.416853 2.156218 1.086136 11 H 4.711714 3.422589 2.151232 1.088266 2.154071 12 C 3.031275 2.547140 1.484425 2.453851 3.751761 13 O 2.943977 3.019116 2.406047 3.535489 4.749463 14 H 4.073143 3.462571 2.188464 2.638578 4.023788 15 H 1.094694 2.159410 2.958372 4.242129 4.834785 16 H 1.094759 2.171673 2.824908 4.179274 4.882987 17 H 1.094407 2.152813 3.450233 4.593692 4.826017 6 7 8 9 10 6 C 0.000000 7 C 1.396874 0.000000 8 H 2.150646 1.087340 0.000000 9 H 1.086889 2.152676 2.468247 0.000000 10 H 2.160441 3.408235 4.300633 2.493059 0.000000 11 H 3.391311 3.861089 4.948377 4.295754 2.487076 12 C 4.269122 3.795293 4.684730 5.355740 4.608019 13 O 5.081421 4.372641 5.099367 6.150470 5.651669 14 H 4.814929 4.583910 5.546913 5.880977 4.697041 15 H 4.398092 3.176144 3.356974 5.255501 5.896902 16 H 4.529044 3.320104 3.571990 5.433302 5.953781 17 H 4.003921 2.609124 2.334884 4.664035 5.890828 11 12 13 14 15 11 H 0.000000 12 C 2.618778 0.000000 13 O 3.742474 1.216279 0.000000 14 H 2.360187 1.114133 2.019685 0.000000 15 H 5.022242 3.128954 2.678914 4.235726 0.000000 16 H 4.907386 2.898346 2.742363 3.817062 1.750398 17 H 5.553143 4.098413 4.029012 5.114607 1.777766 16 17 16 H 0.000000 17 H 1.776661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9172790 1.4663947 0.9958853 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2604407704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000460 0.005071 0.002210 Rot= 0.999999 0.000116 0.000114 -0.001365 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.886200057 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111275 0.000015025 0.000097013 2 6 -0.000056879 -0.000082653 -0.000171872 3 6 -0.001331742 0.004541498 -0.002377955 4 6 0.000755766 -0.005166848 0.000663337 5 6 -0.000012058 0.000003938 0.000070488 6 6 -0.000055947 -0.000041437 -0.000004103 7 6 0.000050076 0.000045440 0.000025957 8 1 -0.000014641 -0.000006439 -0.000037588 9 1 0.000004555 0.000015428 -0.000001821 10 1 0.000016500 0.000007788 0.000008217 11 1 -0.000001517 -0.000011288 0.000051226 12 6 0.001645063 0.006891913 0.004574197 13 8 -0.000954250 -0.006057438 -0.002784449 14 1 -0.000029255 -0.000108270 -0.000053329 15 1 -0.000031567 -0.000021853 0.000004337 16 1 -0.000057093 0.000004339 -0.000024842 17 1 -0.000038285 -0.000029141 -0.000038813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891913 RMS 0.001838327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007241624 RMS 0.001081285 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-04 DEPred=-2.54D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.1905D+00 3.5914D-01 Trust test= 1.02D+00 RLast= 1.20D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.01273 0.01916 0.02024 0.02051 Eigenvalues --- 0.02177 0.02283 0.02467 0.02584 0.02795 Eigenvalues --- 0.04924 0.06134 0.06818 0.11734 0.14032 Eigenvalues --- 0.14231 0.14708 0.15549 0.15685 0.16069 Eigenvalues --- 0.16131 0.18615 0.20529 0.21354 0.22205 Eigenvalues --- 0.23470 0.27800 0.29691 0.32203 0.32877 Eigenvalues --- 0.33681 0.33887 0.34212 0.35201 0.35222 Eigenvalues --- 0.35269 0.35506 0.36921 0.42268 0.44870 Eigenvalues --- 0.47653 0.48640 0.50525 0.869321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.55164856D-07 EMin= 2.00968861D-03 Quartic linear search produced a step of 0.03982. Iteration 1 RMS(Cart)= 0.00129881 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85390 -0.00003 0.00004 -0.00024 -0.00020 2.85370 R2 2.06867 -0.00003 0.00000 -0.00007 -0.00006 2.06861 R3 2.06879 -0.00003 0.00001 -0.00012 -0.00011 2.06869 R4 2.06813 0.00006 -0.00001 0.00018 0.00017 2.06830 R5 2.67400 0.00006 -0.00010 0.00038 0.00028 2.67428 R6 2.64308 -0.00001 -0.00001 -0.00001 -0.00002 2.64307 R7 2.65022 -0.00006 -0.00006 -0.00004 -0.00009 2.65012 R8 2.80516 -0.00008 0.00015 -0.00034 -0.00019 2.80496 R9 2.63100 0.00005 0.00003 0.00013 0.00016 2.63116 R10 2.05652 0.00002 -0.00000 0.00007 0.00007 2.05659 R11 2.63556 0.00010 0.00001 0.00008 0.00009 2.63566 R12 2.05250 0.00001 0.00000 0.00002 0.00002 2.05252 R13 2.63971 0.00008 0.00003 0.00006 0.00008 2.63979 R14 2.05392 -0.00000 -0.00000 -0.00001 -0.00002 2.05391 R15 2.05477 0.00003 -0.00000 0.00010 0.00010 2.05487 R16 2.29843 0.00001 -0.00006 0.00008 0.00003 2.29846 R17 2.10541 -0.00002 0.00001 -0.00017 -0.00016 2.10524 A1 1.93699 0.00001 -0.00005 0.00026 0.00020 1.93720 A2 1.95419 0.00005 0.00001 0.00041 0.00042 1.95460 A3 1.92810 0.00001 0.00004 -0.00014 -0.00010 1.92799 A4 1.85282 -0.00000 0.00007 0.00003 0.00011 1.85292 A5 1.89548 -0.00002 -0.00001 -0.00022 -0.00023 1.89525 A6 1.89367 -0.00005 -0.00005 -0.00037 -0.00042 1.89325 A7 2.13520 0.00012 -0.00007 0.00056 0.00049 2.13569 A8 2.09486 0.00002 0.00009 -0.00032 -0.00023 2.09464 A9 2.05313 -0.00015 -0.00002 -0.00024 -0.00026 2.05286 A10 2.10046 0.00023 0.00014 0.00004 0.00018 2.10064 A11 2.14508 -0.00004 -0.00008 -0.00014 -0.00023 2.14486 A12 2.03150 0.00001 -0.00002 0.00029 0.00027 2.03177 A13 2.11223 -0.00011 -0.00011 0.00012 0.00001 2.11224 A14 2.07574 0.00010 0.00007 0.00025 0.00032 2.07606 A15 2.09521 0.00001 0.00004 -0.00037 -0.00033 2.09488 A16 2.07646 -0.00003 0.00002 -0.00010 -0.00008 2.07638 A17 2.10166 -0.00000 -0.00002 -0.00001 -0.00002 2.10163 A18 2.10505 0.00003 -0.00001 0.00011 0.00010 2.10515 A19 2.09881 0.00004 0.00001 -0.00004 -0.00003 2.09878 A20 2.09637 -0.00002 -0.00001 -0.00002 -0.00003 2.09634 A21 2.08801 -0.00002 -0.00000 0.00006 0.00006 2.08807 A22 2.12449 0.00003 -0.00004 0.00026 0.00022 2.12471 A23 2.07453 -0.00004 0.00003 -0.00028 -0.00025 2.07428 A24 2.08410 0.00001 0.00001 0.00003 0.00004 2.08414 A25 2.19356 0.00004 -0.00002 -0.00085 -0.00091 2.19265 A26 1.98941 0.00025 0.00023 0.00049 0.00068 1.99010 A27 2.09585 0.00026 0.00014 0.00037 0.00048 2.09632 D1 -1.24038 0.00001 -0.00068 -0.00126 -0.00194 -1.24232 D2 1.90240 -0.00005 -0.00072 -0.00128 -0.00200 1.90040 D3 0.82660 0.00005 -0.00062 -0.00078 -0.00140 0.82520 D4 -2.31380 -0.00001 -0.00066 -0.00080 -0.00146 -2.31526 D5 2.93931 0.00003 -0.00065 -0.00107 -0.00172 2.93759 D6 -0.20109 -0.00003 -0.00069 -0.00109 -0.00178 -0.20287 D7 3.10324 0.00084 0.00016 0.00121 0.00137 3.10461 D8 0.08484 -0.00115 -0.00014 -0.00079 -0.00093 0.08391 D9 -0.03952 0.00090 0.00020 0.00123 0.00143 -0.03809 D10 -3.05792 -0.00109 -0.00010 -0.00077 -0.00087 -3.05879 D11 -3.10347 -0.00031 0.00007 -0.00085 -0.00078 -3.10425 D12 0.02598 -0.00017 0.00006 -0.00038 -0.00032 0.02566 D13 0.03926 -0.00037 0.00003 -0.00087 -0.00084 0.03843 D14 -3.11448 -0.00023 0.00002 -0.00039 -0.00037 -3.11485 D15 0.01307 -0.00091 -0.00033 -0.00086 -0.00119 0.01188 D16 -3.13000 -0.00078 -0.00029 -0.00098 -0.00128 -3.13127 D17 3.03922 0.00095 -0.00005 0.00099 0.00094 3.04016 D18 -0.10384 0.00108 -0.00001 0.00086 0.00085 -0.10299 D19 0.50965 -0.00531 0.00030 0.00191 0.00221 0.51186 D20 -2.73280 0.00107 0.00325 0.00194 0.00519 -2.72761 D21 -2.51328 -0.00724 0.00000 0.00000 0.00000 -2.51328 D22 0.52746 -0.00086 0.00295 0.00003 0.00298 0.53044 D23 0.01512 0.00035 0.00022 0.00008 0.00030 0.01542 D24 -3.13341 0.00025 0.00014 0.00030 0.00044 -3.13297 D25 -3.12498 0.00022 0.00018 0.00021 0.00039 -3.12459 D26 0.00967 0.00011 0.00010 0.00043 0.00053 0.01020 D27 -0.01583 0.00019 0.00002 0.00029 0.00031 -0.01552 D28 3.12572 -0.00005 -0.00012 0.00060 0.00048 3.12621 D29 3.13272 0.00029 0.00010 0.00007 0.00017 3.13289 D30 -0.00891 0.00006 -0.00004 0.00038 0.00034 -0.00857 D31 -0.01200 -0.00018 -0.00014 0.00011 -0.00003 -0.01203 D32 -3.14138 -0.00032 -0.00013 -0.00036 -0.00049 3.14131 D33 3.12964 0.00006 -0.00001 -0.00020 -0.00020 3.12943 D34 0.00026 -0.00008 0.00000 -0.00067 -0.00067 -0.00041 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006608 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-7.646929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008377 -0.297428 0.009238 2 6 0 -0.004745 -0.132083 1.510216 3 6 0 1.183069 -0.002535 2.268512 4 6 0 1.120533 0.193387 3.655735 5 6 0 -0.102936 0.250660 4.317916 6 6 0 -1.277198 0.091101 3.582445 7 6 0 -1.220938 -0.104058 2.200371 8 1 0 -2.144892 -0.227192 1.640402 9 1 0 -2.241780 0.118174 4.082604 10 1 0 -0.140125 0.410792 5.391552 11 1 0 2.048023 0.299813 4.215055 12 6 0 2.529108 0.086065 1.649205 13 8 0 2.775116 0.549818 0.552036 14 1 0 3.359462 -0.228833 2.321849 15 1 0 0.304214 0.633289 -0.485258 16 1 0 0.728566 -1.056159 -0.313296 17 1 0 -0.983724 -0.584810 -0.352800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510115 0.000000 3 C 2.563432 1.415168 0.000000 4 C 3.843791 2.444470 1.402385 0.000000 5 C 4.344824 2.835368 2.432688 1.392350 0.000000 6 C 3.817259 2.441941 2.790717 2.401030 1.394729 7 C 2.519856 1.398651 2.407115 2.772913 2.420692 8 H 2.702257 2.146211 3.394160 3.860240 3.401031 9 H 4.672070 3.418206 3.877511 3.390136 2.155824 10 H 5.430739 3.921455 3.416879 2.156289 1.086149 11 H 4.712297 3.422944 2.151415 1.088303 2.153977 12 C 3.031607 2.547022 1.484322 2.453928 3.751901 13 O 2.944027 3.018398 2.405410 3.535200 4.749161 14 H 4.072179 3.462080 2.188776 2.640138 4.025220 15 H 1.094660 2.159437 2.959714 4.243550 4.835562 16 H 1.094702 2.171833 2.825319 4.179499 4.883369 17 H 1.094498 2.152717 3.450408 4.593674 4.825908 6 7 8 9 10 6 C 0.000000 7 C 1.396918 0.000000 8 H 2.150753 1.087391 0.000000 9 H 1.086881 2.152743 2.468404 0.000000 10 H 2.160557 3.408352 4.300843 2.493176 0.000000 11 H 3.391290 3.861110 4.948445 4.295689 2.486856 12 C 4.269122 3.795099 4.684494 5.355729 4.608189 13 O 5.080851 4.371843 5.098506 6.149835 5.651449 14 H 4.815607 4.583709 5.546376 5.881716 4.698862 15 H 4.397845 3.175276 3.355142 5.254788 5.897782 16 H 4.529469 3.320480 3.572237 5.433778 5.954146 17 H 4.003640 2.608846 2.334320 4.663657 5.890710 11 12 13 14 15 11 H 0.000000 12 C 2.619297 0.000000 13 O 3.742843 1.216293 0.000000 14 H 2.362957 1.114046 2.019900 0.000000 15 H 5.024442 3.131380 2.681100 4.237646 0.000000 16 H 4.907707 2.897937 2.741592 3.814455 1.750395 17 H 5.553318 4.098547 4.029266 5.113094 1.777666 16 17 16 H 0.000000 17 H 1.776420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9167825 1.4665645 0.9959488 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2589023940 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.26D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000273 0.000707 0.000178 Rot= 1.000000 -0.000014 0.000021 -0.000082 Ang= -0.01 deg. 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) = -384.886200809 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033179 -0.000002731 0.000010262 2 6 0.000007312 0.000009028 -0.000003645 3 6 -0.001374052 0.004404437 -0.002343329 4 6 0.000679752 -0.005125038 0.000743066 5 6 -0.000011485 0.000005770 -0.000003611 6 6 -0.000001982 -0.000000808 -0.000007246 7 6 -0.000001524 0.000003612 0.000031059 8 1 0.000000498 -0.000000426 -0.000003036 9 1 -0.000001918 -0.000001819 -0.000004788 10 1 0.000010077 -0.000002422 -0.000001450 11 1 -0.000002980 0.000001204 0.000001622 12 6 0.001519278 0.006687083 0.004315559 13 8 -0.000845223 -0.005978533 -0.002727499 14 1 0.000006047 0.000001576 0.000005079 15 1 -0.000008759 0.000003587 -0.000000844 16 1 -0.000005719 -0.000005172 -0.000000154 17 1 -0.000002500 0.000000653 -0.000011047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687083 RMS 0.001791086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007127152 RMS 0.001063513 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 37 out of 61 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 DE= -7.52D-07 DEPred=-7.65D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 8.69D-03 DXMaxT set to 7.08D-01 ITU= 0 1 0 Eigenvalues --- 0.00200 0.01301 0.01913 0.02029 0.02040 Eigenvalues --- 0.02175 0.02286 0.02451 0.02585 0.02793 Eigenvalues --- 0.04849 0.06134 0.06786 0.11743 0.14062 Eigenvalues --- 0.14179 0.14766 0.15559 0.15646 0.16073 Eigenvalues --- 0.16117 0.18583 0.20532 0.21783 0.22219 Eigenvalues --- 0.23401 0.27789 0.29825 0.32199 0.32850 Eigenvalues --- 0.33681 0.33843 0.34190 0.35203 0.35215 Eigenvalues --- 0.35269 0.35498 0.37083 0.42266 0.44847 Eigenvalues --- 0.47611 0.48679 0.50920 0.869471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03313567D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96053 0.03947 Iteration 1 RMS(Cart)= 0.00011635 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85370 0.00000 0.00001 -0.00000 0.00001 2.85371 R2 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R3 2.06869 -0.00000 0.00000 -0.00001 -0.00001 2.06868 R4 2.06830 0.00001 -0.00001 0.00003 0.00002 2.06832 R5 2.67428 -0.00007 -0.00001 -0.00001 -0.00002 2.67426 R6 2.64307 0.00001 0.00000 0.00002 0.00002 2.64309 R7 2.65012 -0.00005 0.00000 -0.00004 -0.00003 2.65009 R8 2.80496 -0.00001 0.00001 -0.00003 -0.00002 2.80494 R9 2.63116 0.00000 -0.00001 0.00001 0.00000 2.63116 R10 2.05659 -0.00000 -0.00000 -0.00000 -0.00000 2.05659 R11 2.63566 0.00005 -0.00000 0.00000 -0.00000 2.63565 R12 2.05252 -0.00000 -0.00000 -0.00000 -0.00001 2.05252 R13 2.63979 0.00003 -0.00000 -0.00003 -0.00003 2.63976 R14 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R15 2.05487 0.00000 -0.00000 0.00001 0.00000 2.05487 R16 2.29846 0.00001 -0.00000 0.00001 0.00001 2.29847 R17 2.10524 0.00001 0.00001 0.00002 0.00003 2.10527 A1 1.93720 -0.00000 -0.00001 0.00001 -0.00000 1.93719 A2 1.95460 0.00000 -0.00002 0.00003 0.00001 1.95462 A3 1.92799 0.00001 0.00000 0.00004 0.00004 1.92804 A4 1.85292 0.00001 -0.00000 0.00008 0.00008 1.85300 A5 1.89525 -0.00001 0.00001 -0.00009 -0.00008 1.89517 A6 1.89325 -0.00001 0.00002 -0.00007 -0.00005 1.89320 A7 2.13569 0.00002 -0.00002 -0.00005 -0.00007 2.13562 A8 2.09464 0.00007 0.00001 0.00007 0.00008 2.09471 A9 2.05286 -0.00010 0.00001 -0.00002 -0.00001 2.05286 A10 2.10064 0.00020 -0.00001 0.00000 -0.00000 2.10064 A11 2.14486 -0.00004 0.00001 -0.00009 -0.00009 2.14477 A12 2.03177 0.00003 -0.00001 0.00008 0.00007 2.03184 A13 2.11224 -0.00010 -0.00000 0.00001 0.00001 2.11225 A14 2.07606 0.00005 -0.00001 0.00003 0.00001 2.07608 A15 2.09488 0.00005 0.00001 -0.00003 -0.00002 2.09486 A16 2.07638 -0.00001 0.00000 0.00001 0.00001 2.07639 A17 2.10163 -0.00000 0.00000 -0.00008 -0.00008 2.10155 A18 2.10515 0.00001 -0.00000 0.00007 0.00007 2.10522 A19 2.09878 0.00003 0.00000 -0.00003 -0.00003 2.09876 A20 2.09634 -0.00001 0.00000 0.00005 0.00005 2.09639 A21 2.08807 -0.00002 -0.00000 -0.00002 -0.00002 2.08804 A22 2.12471 -0.00000 -0.00001 0.00003 0.00002 2.12473 A23 2.07428 -0.00000 0.00001 -0.00004 -0.00003 2.07425 A24 2.08414 0.00001 -0.00000 0.00001 0.00001 2.08415 A25 2.19265 0.00019 0.00004 0.00006 0.00010 2.19275 A26 1.99010 0.00017 -0.00003 -0.00002 -0.00005 1.99005 A27 2.09632 0.00016 -0.00002 -0.00003 -0.00005 2.09627 D1 -1.24232 0.00003 0.00008 -0.00008 -0.00000 -1.24233 D2 1.90040 -0.00003 0.00008 -0.00003 0.00004 1.90045 D3 0.82520 0.00003 0.00006 0.00005 0.00010 0.82531 D4 -2.31526 -0.00003 0.00006 0.00009 0.00015 -2.31511 D5 2.93759 0.00003 0.00007 0.00000 0.00007 2.93766 D6 -0.20287 -0.00003 0.00007 0.00005 0.00012 -0.20275 D7 3.10461 0.00081 -0.00005 0.00012 0.00007 3.10467 D8 0.08391 -0.00115 0.00004 0.00019 0.00023 0.08414 D9 -0.03809 0.00086 -0.00006 0.00008 0.00002 -0.03807 D10 -3.05879 -0.00109 0.00003 0.00014 0.00018 -3.05861 D11 -3.10425 -0.00029 0.00003 -0.00008 -0.00005 -3.10429 D12 0.02566 -0.00016 0.00001 -0.00005 -0.00004 0.02562 D13 0.03843 -0.00035 0.00003 -0.00004 -0.00000 0.03842 D14 -3.11485 -0.00022 0.00001 -0.00001 0.00000 -3.11485 D15 0.01188 -0.00088 0.00005 -0.00008 -0.00003 0.01185 D16 -3.13127 -0.00075 0.00005 -0.00003 0.00002 -3.13125 D17 3.04016 0.00094 -0.00004 -0.00015 -0.00019 3.03997 D18 -0.10299 0.00107 -0.00003 -0.00010 -0.00014 -0.10313 D19 0.51186 -0.00524 -0.00009 -0.00008 -0.00016 0.51170 D20 -2.72761 0.00093 -0.00020 -0.00000 -0.00021 -2.72782 D21 -2.51328 -0.00713 -0.00000 0.00000 -0.00000 -2.51328 D22 0.53044 -0.00096 -0.00012 0.00007 -0.00005 0.53039 D23 0.01542 0.00035 -0.00001 0.00003 0.00002 0.01544 D24 -3.13297 0.00024 -0.00002 -0.00001 -0.00003 -3.13300 D25 -3.12459 0.00021 -0.00002 -0.00002 -0.00003 -3.12463 D26 0.01020 0.00010 -0.00002 -0.00006 -0.00008 0.01012 D27 -0.01552 0.00018 -0.00001 0.00001 -0.00000 -0.01552 D28 3.12621 -0.00006 -0.00002 -0.00000 -0.00002 3.12618 D29 3.13289 0.00029 -0.00001 0.00005 0.00004 3.13293 D30 -0.00857 0.00005 -0.00001 0.00004 0.00002 -0.00855 D31 -0.01203 -0.00018 0.00000 -0.00001 -0.00001 -0.01203 D32 3.14131 -0.00031 0.00002 -0.00003 -0.00001 3.14130 D33 3.12943 0.00006 0.00001 0.00001 0.00002 3.12945 D34 -0.00041 -0.00007 0.00003 -0.00002 0.00001 -0.00040 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.603662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4152 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4024 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2163 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9932 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9906 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.466 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.1647 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.5899 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.4751 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.3658 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0138 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.6204 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.358 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 122.8913 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.4119 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0225 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.9495 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.0279 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9677 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4148 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6163 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2513 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1113 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6375 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.7369 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8473 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4125 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.6297 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 114.0241 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 120.1105 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -71.1797 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 108.8851 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 47.2807 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -132.6544 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 168.3114 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -11.6237 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.8809 -DE/DX = 0.0008 ! ! D8 D(1,2,3,12) 4.8077 -DE/DX = -0.0011 ! ! D9 D(7,2,3,4) -2.1824 -DE/DX = 0.0009 ! ! D10 D(7,2,3,12) -175.2557 -DE/DX = -0.0011 ! ! D11 D(1,2,7,6) -177.8602 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 1.4703 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.2016 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.4679 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 0.6807 -DE/DX = -0.0009 ! ! D16 D(2,3,4,11) -179.4088 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 174.1883 -DE/DX = 0.0009 ! ! D18 D(12,3,4,11) -5.9011 -DE/DX = 0.0011 ! ! D19 D(2,3,12,13) 29.3275 -DE/DX = -0.0052 ! ! D20 D(2,3,12,14) -156.2804 -DE/DX = 0.0009 ! ! D21 D(4,3,12,13) -144.0001 -DE/DX = -0.0071 ! ! D22 D(4,3,12,14) 30.392 -DE/DX = -0.001 ! ! D23 D(3,4,5,6) 0.8836 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) -179.5062 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.026 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.5843 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.8892 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.1184 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.5014 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.4911 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.6892 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) 179.984 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.3033 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) -0.0235 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01125467 RMS(Int)= 0.00772968 Iteration 2 RMS(Cart)= 0.00024206 RMS(Int)= 0.00772528 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00772528 Iteration 1 RMS(Cart)= 0.00478063 RMS(Int)= 0.00328289 Iteration 2 RMS(Cart)= 0.00203366 RMS(Int)= 0.00366202 Iteration 3 RMS(Cart)= 0.00086519 RMS(Int)= 0.00401591 Iteration 4 RMS(Cart)= 0.00036812 RMS(Int)= 0.00419198 Iteration 5 RMS(Cart)= 0.00015664 RMS(Int)= 0.00427082 Iteration 6 RMS(Cart)= 0.00006665 RMS(Int)= 0.00430503 Iteration 7 RMS(Cart)= 0.00002836 RMS(Int)= 0.00431970 Iteration 8 RMS(Cart)= 0.00001207 RMS(Int)= 0.00432597 Iteration 9 RMS(Cart)= 0.00000514 RMS(Int)= 0.00432864 Iteration 10 RMS(Cart)= 0.00000219 RMS(Int)= 0.00432977 Iteration 11 RMS(Cart)= 0.00000093 RMS(Int)= 0.00433026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005004 -0.306489 0.008504 2 6 0 -0.005475 -0.142027 1.509604 3 6 0 1.185064 -0.024098 2.266266 4 6 0 1.121896 0.185570 3.651820 5 6 0 -0.100817 0.252599 4.314454 6 6 0 -1.276172 0.095150 3.581037 7 6 0 -1.221328 -0.104409 2.199934 8 1 0 -2.146222 -0.221696 1.640256 9 1 0 -2.240388 0.130551 4.081386 10 1 0 -0.136324 0.420113 5.387020 11 1 0 2.049721 0.293352 4.210321 12 6 0 2.529247 0.073486 1.644301 13 8 0 2.778939 0.621388 0.587196 14 1 0 3.360093 -0.239206 2.317390 15 1 0 0.308675 0.621906 -0.485613 16 1 0 0.718117 -1.071419 -0.315102 17 1 0 -0.989901 -0.584771 -0.352992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510118 0.000000 3 C 2.563157 1.415566 0.000000 4 C 3.842306 2.442821 1.402751 0.000000 5 C 4.343384 2.834079 2.434159 1.392338 0.000000 6 C 3.816506 2.441672 2.792943 2.400816 1.394328 7 C 2.519343 1.398667 2.408645 2.771779 2.419544 8 H 2.701402 2.146210 3.395350 3.859126 3.399996 9 H 4.671312 3.418069 3.879729 3.390061 2.155686 10 H 5.429213 3.920137 3.417966 2.156165 1.086148 11 H 4.711257 3.421587 2.151223 1.088301 2.153443 12 C 3.031833 2.547430 1.484314 2.454247 3.752204 13 O 2.981703 3.030940 2.403407 3.511075 4.724559 14 H 4.073340 3.462515 2.186238 2.640201 4.025920 15 H 1.094662 2.159438 2.959428 4.239111 4.831637 16 H 1.094701 2.171844 2.824603 4.180852 4.884308 17 H 1.094512 2.152762 3.450412 4.592563 4.824595 6 7 8 9 10 6 C 0.000000 7 C 1.396523 0.000000 8 H 2.150351 1.087394 0.000000 9 H 1.086883 2.152568 2.468210 0.000000 10 H 2.160192 3.407326 4.299982 2.493113 0.000000 11 H 3.390700 3.860004 4.947368 4.295133 2.485856 12 C 4.269968 3.795679 4.684779 5.356496 4.607967 13 O 5.067932 4.373767 5.106558 6.135465 5.619393 14 H 4.817007 4.584908 5.547821 5.883348 4.699176 15 H 4.396232 3.174997 3.355220 5.253249 5.892924 16 H 4.529677 3.319934 3.570699 5.433837 5.955579 17 H 4.002603 2.608015 2.332797 4.662522 5.889493 11 12 13 14 15 11 H 0.000000 12 C 2.619684 0.000000 13 O 3.710310 1.216558 0.000000 14 H 2.363023 1.114060 2.017903 0.000000 15 H 5.019062 3.125417 2.693162 4.231960 0.000000 16 H 4.910725 2.903490 2.815444 3.821339 1.750448 17 H 5.552858 4.099620 4.067300 5.115936 1.777628 16 17 16 H 0.000000 17 H 1.776397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8903720 1.4706397 0.9987140 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1755838927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.30D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.007205 0.015999 0.002736 Rot= 0.999995 -0.001822 0.000685 -0.002449 Ang= -0.36 deg. 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) = -384.884554734 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252564 0.000009021 -0.000029771 2 6 0.000261024 -0.000508458 0.000421018 3 6 -0.004554580 0.003709553 -0.003529601 4 6 0.001965219 -0.006135040 0.000417044 5 6 -0.000162110 0.000205940 -0.000106352 6 6 -0.000167087 0.000118640 0.000228846 7 6 0.000085691 0.000097076 -0.000348951 8 1 -0.000000497 0.000006176 -0.000022719 9 1 0.000006967 -0.000071675 0.000007939 10 1 0.000088090 0.000030179 -0.000021506 11 1 0.000017676 -0.000156897 0.000118201 12 6 0.003615519 0.015155459 0.008996218 13 8 -0.001651812 -0.009227758 -0.004689827 14 1 0.000130919 -0.003046746 -0.001361213 15 1 -0.000046095 0.000142449 0.000116069 16 1 -0.000015207 -0.000252918 -0.000063431 17 1 0.000173717 -0.000075001 -0.000131964 ------------------------------------------------------------------- Cartesian Forces: Max 0.015155459 RMS 0.003237191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010954053 RMS 0.001741658 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.01309 0.01914 0.02030 0.02041 Eigenvalues --- 0.02175 0.02286 0.02451 0.02584 0.02793 Eigenvalues --- 0.04893 0.06135 0.06787 0.11742 0.14061 Eigenvalues --- 0.14178 0.14764 0.15558 0.15646 0.16073 Eigenvalues --- 0.16117 0.18568 0.20506 0.21757 0.22212 Eigenvalues --- 0.23393 0.27771 0.29824 0.32199 0.32849 Eigenvalues --- 0.33681 0.33842 0.34190 0.35203 0.35215 Eigenvalues --- 0.35269 0.35498 0.37065 0.42256 0.44836 Eigenvalues --- 0.47611 0.48678 0.50887 0.869471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35000696D-04 EMin= 1.99676668D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01763522 RMS(Int)= 0.00068042 Iteration 2 RMS(Cart)= 0.00063859 RMS(Int)= 0.00017147 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017147 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85371 0.00013 0.00000 0.00079 0.00079 2.85450 R2 2.06861 0.00006 0.00000 -0.00000 -0.00000 2.06861 R3 2.06868 0.00019 0.00000 0.00023 0.00023 2.06891 R4 2.06833 -0.00010 0.00000 0.00020 0.00020 2.06853 R5 2.67503 -0.00088 0.00000 -0.00258 -0.00258 2.67246 R6 2.64310 -0.00018 0.00000 0.00003 0.00003 2.64313 R7 2.65082 -0.00076 0.00000 -0.00202 -0.00203 2.64879 R8 2.80495 0.00085 0.00000 0.00366 0.00366 2.80861 R9 2.63114 0.00020 0.00000 0.00091 0.00091 2.63205 R10 2.05659 0.00006 0.00000 0.00000 0.00000 2.05659 R11 2.63490 0.00036 0.00000 0.00039 0.00039 2.63529 R12 2.05252 -0.00002 0.00000 -0.00004 -0.00004 2.05248 R13 2.63905 0.00042 0.00000 0.00047 0.00047 2.63951 R14 2.05391 -0.00000 0.00000 -0.00005 -0.00005 2.05386 R15 2.05488 0.00001 0.00000 0.00011 0.00011 2.05499 R16 2.29896 -0.00042 0.00000 -0.00123 -0.00123 2.29773 R17 2.10527 0.00013 0.00000 0.00036 0.00036 2.10563 A1 1.93719 -0.00025 0.00000 -0.00086 -0.00086 1.93633 A2 1.95462 0.00002 0.00000 0.00044 0.00044 1.95506 A3 1.92804 0.00027 0.00000 0.00167 0.00167 1.92971 A4 1.85300 0.00016 0.00000 0.00313 0.00313 1.85614 A5 1.89517 -0.00001 0.00000 -0.00172 -0.00172 1.89345 A6 1.89320 -0.00020 0.00000 -0.00275 -0.00275 1.89044 A7 2.13480 -0.00059 0.00000 -0.00235 -0.00235 2.13245 A8 2.09391 0.00074 0.00000 0.00321 0.00321 2.09712 A9 2.05448 -0.00015 0.00000 -0.00086 -0.00086 2.05362 A10 2.09735 0.00109 0.00000 0.00373 0.00372 2.10106 A11 2.14496 -0.00044 0.00000 -0.00318 -0.00319 2.14177 A12 2.03179 -0.00036 0.00000 0.00049 0.00048 2.03227 A13 2.11393 -0.00067 0.00000 -0.00276 -0.00277 2.11116 A14 2.07522 0.00041 0.00000 0.00243 0.00243 2.07765 A15 2.09403 0.00026 0.00000 0.00034 0.00034 2.09437 A16 2.07658 0.00006 0.00000 0.00076 0.00075 2.07733 A17 2.10145 -0.00012 0.00000 -0.00164 -0.00164 2.09981 A18 2.10515 0.00006 0.00000 0.00087 0.00087 2.10602 A19 2.09812 -0.00001 0.00000 -0.00005 -0.00006 2.09806 A20 2.09670 0.00000 0.00000 0.00042 0.00042 2.09712 A21 2.08836 0.00000 0.00000 -0.00036 -0.00036 2.08800 A22 2.12480 -0.00028 0.00000 -0.00062 -0.00062 2.12418 A23 2.07425 0.00012 0.00000 0.00012 0.00012 2.07437 A24 2.08406 0.00017 0.00000 0.00050 0.00051 2.08457 A25 2.18901 0.00057 0.00000 0.00083 -0.00004 2.18897 A26 1.98642 0.00127 0.00000 0.00740 0.00653 1.99294 A27 2.09247 0.00027 0.00000 0.00441 0.00353 2.09600 D1 -1.24278 0.00005 0.00000 -0.01221 -0.01221 -1.25498 D2 1.90090 -0.00007 0.00000 -0.01270 -0.01270 1.88820 D3 0.82485 0.00009 0.00000 -0.00854 -0.00854 0.81632 D4 -2.31466 -0.00003 0.00000 -0.00903 -0.00903 -2.32369 D5 2.93721 0.00004 0.00000 -0.01059 -0.01059 2.92662 D6 -0.20230 -0.00008 0.00000 -0.01108 -0.01108 -0.21338 D7 3.09288 0.00106 0.00000 0.00631 0.00631 3.09919 D8 0.10101 -0.00124 0.00000 -0.00227 -0.00226 0.09875 D9 -0.05075 0.00117 0.00000 0.00680 0.00680 -0.04395 D10 -3.04262 -0.00112 0.00000 -0.00178 -0.00177 -3.04439 D11 -3.10003 -0.00036 0.00000 -0.00017 -0.00016 -3.10019 D12 0.02797 -0.00020 0.00000 0.00033 0.00033 0.02831 D13 0.04355 -0.00047 0.00000 -0.00064 -0.00063 0.04292 D14 -3.11163 -0.00031 0.00000 -0.00014 -0.00014 -3.11177 D15 0.02481 -0.00124 0.00000 -0.00933 -0.00933 0.01548 D16 -3.12021 -0.00101 0.00000 -0.00813 -0.00813 -3.12835 D17 3.02610 0.00089 0.00000 -0.00162 -0.00161 3.02449 D18 -0.11892 0.00112 0.00000 -0.00042 -0.00041 -0.11934 D19 0.58855 -0.00862 0.00000 0.00855 0.00853 0.59708 D20 -2.74151 0.00432 0.00000 0.08621 0.08624 -2.65527 D21 -2.40856 -0.01095 0.00000 0.00000 0.00000 -2.40856 D22 0.54457 0.00199 0.00000 0.07765 0.07770 0.62228 D23 0.01034 0.00052 0.00000 0.00532 0.00532 0.01566 D24 -3.13649 0.00036 0.00000 0.00311 0.00310 -3.13339 D25 -3.12778 0.00029 0.00000 0.00410 0.00410 -3.12368 D26 0.00857 0.00013 0.00000 0.00189 0.00189 0.01046 D27 -0.01819 0.00023 0.00000 0.00104 0.00103 -0.01716 D28 3.12704 -0.00012 0.00000 -0.00239 -0.00239 3.12465 D29 3.12865 0.00040 0.00000 0.00327 0.00326 3.13191 D30 -0.00930 0.00004 0.00000 -0.00016 -0.00016 -0.00946 D31 -0.00942 -0.00025 0.00000 -0.00339 -0.00339 -0.01281 D32 -3.13736 -0.00042 0.00000 -0.00389 -0.00388 -3.14123 D33 3.12854 0.00010 0.00000 0.00002 0.00002 3.12856 D34 0.00061 -0.00006 0.00000 -0.00047 -0.00047 0.00014 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.111471 0.001800 NO RMS Displacement 0.017726 0.001200 NO Predicted change in Energy=-2.712118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011926 -0.306263 0.011169 2 6 0 -0.005584 -0.138556 1.512267 3 6 0 1.181848 -0.012602 2.269968 4 6 0 1.120483 0.192209 3.655245 5 6 0 -0.103687 0.257632 4.316365 6 6 0 -1.278470 0.097131 3.582298 7 6 0 -1.222256 -0.105224 2.201407 8 1 0 -2.146162 -0.228558 1.641280 9 1 0 -2.243148 0.129060 4.081927 10 1 0 -0.139144 0.424330 5.389038 11 1 0 2.047631 0.298589 4.215141 12 6 0 2.526593 0.087887 1.645058 13 8 0 2.773881 0.639121 0.589870 14 1 0 3.355748 -0.298194 2.281450 15 1 0 0.300459 0.626685 -0.483441 16 1 0 0.736758 -1.061751 -0.308975 17 1 0 -0.976745 -0.601496 -0.354285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510539 0.000000 3 C 2.560688 1.414203 0.000000 4 C 3.841440 2.443315 1.401680 0.000000 5 C 4.343507 2.833647 2.431741 1.392821 0.000000 6 C 3.818482 2.441478 2.790594 2.401944 1.394536 7 C 2.522055 1.398683 2.406864 2.773182 2.419898 8 H 2.705668 2.146350 3.393749 3.860579 3.400612 9 H 4.673964 3.417816 3.877353 3.391174 2.156105 10 H 5.429370 3.919698 3.415337 2.155592 1.086128 11 H 4.709917 3.422326 2.151771 1.088303 2.154087 12 C 3.024648 2.545747 1.486253 2.455378 3.752741 13 O 2.976078 3.030020 2.404588 3.511407 4.723632 14 H 4.041706 3.451909 2.192609 2.669122 4.051852 15 H 1.094661 2.159192 2.960878 4.241454 4.830908 16 H 1.094822 2.172621 2.819533 4.175488 4.882713 17 H 1.094619 2.154411 3.448626 4.593982 4.828592 6 7 8 9 10 6 C 0.000000 7 C 1.396770 0.000000 8 H 2.150933 1.087454 0.000000 9 H 1.086855 2.152549 2.468615 0.000000 10 H 2.160887 3.408012 4.301171 2.494505 0.000000 11 H 3.391758 3.861392 4.948792 4.296193 2.485122 12 C 4.269834 3.794823 4.683459 5.356347 4.608333 13 O 5.066550 4.372666 5.105404 6.133939 5.618173 14 H 4.829540 4.582768 5.539465 5.896770 4.732168 15 H 4.393595 3.172185 3.351393 5.249777 5.892386 16 H 4.532787 3.324860 3.578957 5.438556 5.953402 17 H 4.009464 2.614981 2.342840 4.670918 5.894035 11 12 13 14 15 11 H 0.000000 12 C 2.622809 0.000000 13 O 3.712949 1.215908 0.000000 14 H 2.409663 1.114249 2.019547 0.000000 15 H 5.023637 3.126737 2.696288 4.223129 0.000000 16 H 4.902707 2.888498 2.801920 3.761972 1.752601 17 H 5.553076 4.092187 4.061743 5.080314 1.776615 16 17 16 H 0.000000 17 H 1.774818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8947371 1.4695237 0.9993876 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2051731687 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000504 0.005847 0.002920 Rot= 0.999999 0.000080 0.000134 -0.001593 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.884823546 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341665 -0.000003171 -0.000094942 2 6 -0.000049041 -0.000126557 0.000034419 3 6 -0.001930974 0.005367030 -0.003241562 4 6 0.000878071 -0.005671424 0.001006467 5 6 0.000100184 -0.000074269 0.000046275 6 6 0.000026050 0.000002762 0.000084035 7 6 0.000017785 -0.000056613 -0.000327344 8 1 0.000006146 0.000007936 0.000021330 9 1 0.000024865 0.000021032 0.000044811 10 1 -0.000103641 0.000012516 0.000019555 11 1 0.000014612 0.000015512 -0.000008955 12 6 0.002624979 0.006905372 0.005798845 13 8 -0.001434575 -0.006423277 -0.003440372 14 1 -0.000057723 -0.000021192 -0.000067950 15 1 0.000113336 -0.000017136 0.000001035 16 1 0.000072382 0.000045074 0.000006424 17 1 0.000039209 0.000016406 0.000117928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006905372 RMS 0.002080186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008017838 RMS 0.001199336 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-04 DEPred=-2.71D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.1905D+00 3.6456D-01 Trust test= 9.91D-01 RLast= 1.22D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.01282 0.01909 0.02028 0.02041 Eigenvalues --- 0.02176 0.02287 0.02454 0.02588 0.02793 Eigenvalues --- 0.04926 0.06130 0.06779 0.11745 0.14065 Eigenvalues --- 0.14179 0.14779 0.15560 0.15673 0.16074 Eigenvalues --- 0.16110 0.18577 0.20515 0.21795 0.22206 Eigenvalues --- 0.23387 0.27762 0.29854 0.32199 0.32848 Eigenvalues --- 0.33678 0.33838 0.34189 0.35203 0.35215 Eigenvalues --- 0.35269 0.35498 0.37069 0.42276 0.44829 Eigenvalues --- 0.47614 0.48705 0.50993 0.869321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.58296649D-06 EMin= 2.00423569D-03 Quartic linear search produced a step of 0.01217. Iteration 1 RMS(Cart)= 0.00186133 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85450 -0.00004 0.00001 -0.00010 -0.00009 2.85441 R2 2.06861 0.00001 -0.00000 -0.00003 -0.00003 2.06858 R3 2.06891 0.00001 0.00000 0.00018 0.00018 2.06909 R4 2.06853 -0.00008 0.00000 -0.00026 -0.00026 2.06827 R5 2.67246 0.00009 -0.00003 0.00012 0.00008 2.67254 R6 2.64313 -0.00012 0.00000 -0.00024 -0.00024 2.64288 R7 2.64879 0.00009 -0.00002 0.00035 0.00033 2.64912 R8 2.80861 0.00009 0.00004 0.00041 0.00045 2.80906 R9 2.63205 0.00000 0.00001 0.00001 0.00002 2.63207 R10 2.05659 0.00001 0.00000 0.00001 0.00001 2.05661 R11 2.63529 0.00006 0.00000 0.00000 0.00001 2.63530 R12 2.05248 0.00002 -0.00000 0.00007 0.00007 2.05255 R13 2.63951 0.00022 0.00001 0.00035 0.00035 2.63987 R14 2.05386 -0.00000 -0.00000 -0.00000 -0.00000 2.05385 R15 2.05499 -0.00002 0.00000 -0.00007 -0.00007 2.05492 R16 2.29773 -0.00022 -0.00001 -0.00023 -0.00024 2.29749 R17 2.10563 -0.00007 0.00000 -0.00031 -0.00031 2.10532 A1 1.93633 0.00001 -0.00001 0.00015 0.00014 1.93647 A2 1.95506 -0.00002 0.00001 -0.00035 -0.00034 1.95472 A3 1.92971 -0.00011 0.00002 -0.00051 -0.00049 1.92922 A4 1.85614 -0.00006 0.00004 -0.00082 -0.00078 1.85536 A5 1.89345 0.00009 -0.00002 0.00107 0.00104 1.89450 A6 1.89044 0.00008 -0.00003 0.00051 0.00047 1.89092 A7 2.13245 0.00025 -0.00003 0.00074 0.00071 2.13316 A8 2.09712 -0.00013 0.00004 -0.00079 -0.00075 2.09637 A9 2.05362 -0.00012 -0.00001 0.00004 0.00004 2.05365 A10 2.10106 0.00027 0.00005 0.00014 0.00019 2.10125 A11 2.14177 0.00015 -0.00004 0.00059 0.00055 2.14232 A12 2.03227 -0.00016 0.00001 -0.00028 -0.00028 2.03200 A13 2.11116 -0.00016 -0.00003 -0.00014 -0.00017 2.11099 A14 2.07765 0.00007 0.00003 0.00003 0.00006 2.07771 A15 2.09437 0.00009 0.00000 0.00011 0.00012 2.09448 A16 2.07733 -0.00004 0.00001 -0.00013 -0.00012 2.07721 A17 2.09981 0.00012 -0.00002 0.00082 0.00080 2.10061 A18 2.10602 -0.00009 0.00001 -0.00068 -0.00067 2.10535 A19 2.09806 0.00012 -0.00000 0.00032 0.00032 2.09838 A20 2.09712 -0.00012 0.00001 -0.00058 -0.00058 2.09654 A21 2.08800 -0.00001 -0.00000 0.00027 0.00026 2.08827 A22 2.12418 -0.00004 -0.00001 -0.00022 -0.00023 2.12395 A23 2.07437 0.00004 0.00000 0.00023 0.00023 2.07460 A24 2.08457 0.00001 0.00001 -0.00001 -0.00000 2.08457 A25 2.18897 -0.00008 -0.00000 -0.00163 -0.00164 2.18733 A26 1.99294 0.00038 0.00008 0.00098 0.00105 1.99399 A27 2.09600 0.00037 0.00004 0.00069 0.00073 2.09673 D1 -1.25498 0.00009 -0.00015 0.00482 0.00467 -1.25031 D2 1.88820 0.00001 -0.00015 0.00435 0.00420 1.89239 D3 0.81632 0.00002 -0.00010 0.00366 0.00356 0.81987 D4 -2.32369 -0.00006 -0.00011 0.00319 0.00308 -2.32061 D5 2.92662 0.00004 -0.00013 0.00372 0.00359 2.93021 D6 -0.21338 -0.00004 -0.00013 0.00325 0.00311 -0.21027 D7 3.09919 0.00090 0.00008 -0.00026 -0.00018 3.09901 D8 0.09875 -0.00133 -0.00003 -0.00420 -0.00423 0.09452 D9 -0.04395 0.00097 0.00008 0.00019 0.00028 -0.04367 D10 -3.04439 -0.00125 -0.00002 -0.00374 -0.00377 -3.04816 D11 -3.10019 -0.00033 -0.00000 0.00001 0.00001 -3.10018 D12 0.02831 -0.00018 0.00000 0.00000 0.00001 0.02831 D13 0.04292 -0.00040 -0.00001 -0.00044 -0.00044 0.04247 D14 -3.11177 -0.00026 -0.00000 -0.00044 -0.00045 -3.11222 D15 0.01548 -0.00098 -0.00011 0.00018 0.00007 0.01555 D16 -3.12835 -0.00085 -0.00010 -0.00007 -0.00017 -3.12852 D17 3.02449 0.00113 -0.00002 0.00395 0.00393 3.02842 D18 -0.11934 0.00126 -0.00001 0.00369 0.00369 -0.11565 D19 0.59708 -0.00584 0.00010 0.00382 0.00393 0.60100 D20 -2.65527 0.00112 0.00105 0.00443 0.00548 -2.64980 D21 -2.40856 -0.00802 0.00000 0.00000 0.00000 -2.40856 D22 0.62228 -0.00105 0.00095 0.00061 0.00155 0.62383 D23 0.01566 0.00037 0.00006 -0.00034 -0.00028 0.01538 D24 -3.13339 0.00027 0.00004 0.00008 0.00012 -3.13327 D25 -3.12368 0.00024 0.00005 -0.00008 -0.00003 -3.12371 D26 0.01046 0.00013 0.00002 0.00034 0.00037 0.01083 D27 -0.01716 0.00021 0.00001 0.00011 0.00012 -0.01704 D28 3.12465 -0.00005 -0.00003 0.00040 0.00037 3.12502 D29 3.13191 0.00032 0.00004 -0.00033 -0.00029 3.13163 D30 -0.00946 0.00006 -0.00000 -0.00003 -0.00004 -0.00950 D31 -0.01281 -0.00020 -0.00004 0.00029 0.00025 -0.01257 D32 -3.14123 -0.00034 -0.00005 0.00029 0.00025 -3.14099 D33 3.12856 0.00006 0.00000 -0.00000 -0.00000 3.12856 D34 0.00014 -0.00008 -0.00001 0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007209 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-1.794320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011253 -0.305520 0.010975 2 6 0 -0.005388 -0.138059 1.512061 3 6 0 1.181907 -0.010329 2.269761 4 6 0 1.120521 0.194403 3.655226 5 6 0 -0.103729 0.257898 4.316413 6 6 0 -1.278217 0.095876 3.582202 7 6 0 -1.222018 -0.106229 2.201085 8 1 0 -2.145857 -0.230491 1.641122 9 1 0 -2.242708 0.126709 4.082257 10 1 0 -0.140264 0.424614 5.389082 11 1 0 2.047605 0.301990 4.215008 12 6 0 2.527488 0.087222 1.645618 13 8 0 2.774757 0.638540 0.590617 14 1 0 3.355816 -0.302009 2.280882 15 1 0 0.302567 0.626535 -0.483650 16 1 0 0.734608 -1.062533 -0.309231 17 1 0 -0.978210 -0.598618 -0.353645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510490 0.000000 3 C 2.561188 1.414248 0.000000 4 C 3.842000 2.443636 1.401855 0.000000 5 C 4.343668 2.833874 2.431787 1.392834 0.000000 6 C 3.818051 2.441373 2.790339 2.401871 1.394539 7 C 2.521360 1.398554 2.406818 2.773517 2.420283 8 H 2.704835 2.146347 3.393770 3.860877 3.400881 9 H 4.673596 3.417836 3.877101 3.390906 2.155753 10 H 5.429557 3.919959 3.415768 2.156115 1.086162 11 H 4.710594 3.422623 2.151967 1.088309 2.154173 12 C 3.026176 2.546380 1.486492 2.455518 3.753076 13 O 2.977279 3.030079 2.403691 3.510782 4.723571 14 H 4.042102 3.451906 2.193417 2.670541 4.052817 15 H 1.094643 2.159237 2.959748 4.241000 4.831311 16 H 1.094916 2.172407 2.821066 4.176810 4.882922 17 H 1.094482 2.153916 3.448833 4.593974 4.827812 6 7 8 9 10 6 C 0.000000 7 C 1.396957 0.000000 8 H 2.151070 1.087417 0.000000 9 H 1.086853 2.152876 2.469030 0.000000 10 H 2.160514 3.408124 4.301019 2.493353 0.000000 11 H 3.391757 3.861731 4.949095 4.295943 2.486012 12 C 4.270108 3.795361 4.684134 5.356635 4.609149 13 O 5.066623 4.372928 5.105998 6.134206 5.618575 14 H 4.829700 4.582713 5.539206 5.896797 4.734075 15 H 4.394499 3.173184 3.353196 5.251262 5.892864 16 H 4.531735 3.323340 3.576765 5.437267 5.953804 17 H 4.007893 2.613146 2.340514 4.669290 5.893052 11 12 13 14 15 11 H 0.000000 12 C 2.622629 0.000000 13 O 3.711904 1.215780 0.000000 14 H 2.411862 1.114086 2.019717 0.000000 15 H 5.022736 3.126486 2.695537 4.222222 0.000000 16 H 4.904552 2.890984 2.804565 3.762686 1.752150 17 H 5.553309 4.093574 4.062875 5.080599 1.777158 16 17 16 H 0.000000 17 H 1.775088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8938537 1.4696703 0.9992440 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1924338068 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000687 -0.000049 0.000006 Rot= 1.000000 0.000036 0.000044 -0.000040 Ang= 0.01 deg. 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) = -384.884825318 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043093 -0.000052744 -0.000037670 2 6 0.000013103 -0.000003233 -0.000001232 3 6 -0.001732922 0.005093002 -0.002886151 4 6 0.000807760 -0.005697480 0.000882954 5 6 0.000023508 -0.000010583 -0.000014044 6 6 -0.000009118 -0.000003724 0.000002166 7 6 0.000000859 0.000011617 0.000010365 8 1 -0.000003014 0.000001184 0.000010268 9 1 -0.000004399 -0.000000307 0.000005111 10 1 -0.000023386 0.000006306 -0.000001552 11 1 0.000010442 -0.000009153 -0.000013701 12 6 0.002115732 0.006947397 0.005641553 13 8 -0.001181060 -0.006325764 -0.003607189 14 1 -0.000021697 0.000003357 -0.000001431 15 1 0.000021856 0.000010299 -0.000000672 16 1 0.000006542 0.000013953 -0.000004591 17 1 0.000018887 0.000015873 0.000015817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947397 RMS 0.002030008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007959104 RMS 0.001187882 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 38 out of 61 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 DE= -1.77D-06 DEPred=-1.79D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.1905D+00 4.2937D-02 Trust test= 9.88D-01 RLast= 1.43D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00193 0.01321 0.01916 0.02024 0.02038 Eigenvalues --- 0.02178 0.02280 0.02460 0.02585 0.02799 Eigenvalues --- 0.04914 0.06112 0.06699 0.11663 0.14073 Eigenvalues --- 0.14182 0.14706 0.15525 0.15662 0.15995 Eigenvalues --- 0.16102 0.18579 0.20527 0.22192 0.22519 Eigenvalues --- 0.23607 0.27824 0.30016 0.32200 0.32862 Eigenvalues --- 0.33672 0.33766 0.34131 0.35203 0.35211 Eigenvalues --- 0.35266 0.35498 0.37201 0.42342 0.44881 Eigenvalues --- 0.47686 0.48648 0.50970 0.872471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.13511526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18059 -0.18059 Iteration 1 RMS(Cart)= 0.00072519 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85441 0.00003 -0.00002 0.00009 0.00008 2.85449 R2 2.06858 0.00001 -0.00001 0.00002 0.00001 2.06859 R3 2.06909 -0.00000 0.00003 -0.00000 0.00003 2.06912 R4 2.06827 -0.00003 -0.00005 -0.00004 -0.00009 2.06819 R5 2.67254 -0.00005 0.00002 0.00000 0.00002 2.67256 R6 2.64288 0.00002 -0.00004 0.00008 0.00003 2.64292 R7 2.64912 -0.00007 0.00006 -0.00008 -0.00002 2.64910 R8 2.80906 0.00001 0.00008 -0.00004 0.00004 2.80911 R9 2.63207 0.00000 0.00000 -0.00001 -0.00001 2.63207 R10 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R11 2.63530 0.00005 0.00000 -0.00000 -0.00000 2.63529 R12 2.05255 0.00000 0.00001 -0.00001 0.00000 2.05255 R13 2.63987 0.00005 0.00006 -0.00007 -0.00001 2.63986 R14 2.05385 0.00001 -0.00000 0.00002 0.00002 2.05387 R15 2.05492 -0.00000 -0.00001 0.00000 -0.00001 2.05491 R16 2.29749 0.00002 -0.00004 0.00006 0.00001 2.29750 R17 2.10532 -0.00002 -0.00006 0.00001 -0.00005 2.10527 A1 1.93647 -0.00001 0.00003 -0.00008 -0.00006 1.93642 A2 1.95472 0.00001 -0.00006 0.00006 -0.00001 1.95471 A3 1.92922 -0.00001 -0.00009 0.00008 -0.00001 1.92921 A4 1.85536 -0.00001 -0.00014 -0.00004 -0.00018 1.85518 A5 1.89450 0.00001 0.00019 -0.00003 0.00016 1.89466 A6 1.89092 0.00001 0.00009 0.00000 0.00009 1.89100 A7 2.13316 0.00006 0.00013 -0.00012 0.00001 2.13317 A8 2.09637 0.00007 -0.00014 0.00016 0.00002 2.09639 A9 2.05365 -0.00014 0.00001 -0.00004 -0.00003 2.05362 A10 2.10125 0.00026 0.00003 0.00001 0.00004 2.10129 A11 2.14232 -0.00003 0.00010 -0.00015 -0.00005 2.14227 A12 2.03200 0.00001 -0.00005 0.00004 -0.00001 2.03198 A13 2.11099 -0.00013 -0.00003 0.00000 -0.00003 2.11096 A14 2.07771 0.00005 0.00001 -0.00013 -0.00012 2.07759 A15 2.09448 0.00008 0.00002 0.00013 0.00015 2.09463 A16 2.07721 -0.00001 -0.00002 0.00005 0.00002 2.07723 A17 2.10061 0.00003 0.00014 0.00002 0.00016 2.10077 A18 2.10535 -0.00002 -0.00012 -0.00006 -0.00018 2.10516 A19 2.09838 0.00004 0.00006 -0.00006 -0.00000 2.09838 A20 2.09654 -0.00002 -0.00010 0.00007 -0.00003 2.09651 A21 2.08827 -0.00002 0.00005 -0.00001 0.00004 2.08830 A22 2.12395 0.00000 -0.00004 0.00005 0.00000 2.12395 A23 2.07460 0.00001 0.00004 0.00003 0.00007 2.07467 A24 2.08457 -0.00001 -0.00000 -0.00007 -0.00007 2.08449 A25 2.18733 0.00026 -0.00030 0.00049 0.00019 2.18752 A26 1.99399 0.00018 0.00019 -0.00037 -0.00018 1.99381 A27 2.09673 0.00021 0.00013 -0.00014 -0.00001 2.09672 D1 -1.25031 0.00004 0.00084 0.00119 0.00204 -1.24828 D2 1.89239 -0.00003 0.00076 0.00124 0.00200 1.89439 D3 0.81987 0.00003 0.00064 0.00113 0.00177 0.82164 D4 -2.32061 -0.00004 0.00056 0.00118 0.00173 -2.31887 D5 2.93021 0.00004 0.00065 0.00122 0.00187 2.93208 D6 -0.21027 -0.00003 0.00056 0.00127 0.00184 -0.20843 D7 3.09901 0.00090 -0.00003 0.00009 0.00006 3.09907 D8 0.09452 -0.00127 -0.00076 0.00102 0.00026 0.09478 D9 -0.04367 0.00097 0.00005 0.00005 0.00010 -0.04358 D10 -3.04816 -0.00120 -0.00068 0.00097 0.00029 -3.04787 D11 -3.10018 -0.00032 0.00000 -0.00012 -0.00012 -3.10030 D12 0.02831 -0.00018 0.00000 -0.00009 -0.00009 0.02823 D13 0.04247 -0.00039 -0.00008 -0.00007 -0.00015 0.04233 D14 -3.11222 -0.00025 -0.00008 -0.00004 -0.00012 -3.11234 D15 0.01555 -0.00099 0.00001 0.00001 0.00002 0.01557 D16 -3.12852 -0.00084 -0.00003 -0.00003 -0.00006 -3.12858 D17 3.02842 0.00105 0.00071 -0.00087 -0.00016 3.02826 D18 -0.11565 0.00119 0.00067 -0.00091 -0.00024 -0.11589 D19 0.60100 -0.00585 0.00071 -0.00090 -0.00019 0.60082 D20 -2.64980 0.00104 0.00099 -0.00118 -0.00019 -2.64999 D21 -2.40856 -0.00796 0.00000 0.00000 -0.00000 -2.40856 D22 0.62383 -0.00106 0.00028 -0.00029 -0.00001 0.62382 D23 0.01538 0.00039 -0.00005 -0.00004 -0.00009 0.01529 D24 -3.13327 0.00027 0.00002 0.00009 0.00012 -3.13315 D25 -3.12371 0.00024 -0.00001 -0.00000 -0.00001 -3.12372 D26 0.01083 0.00012 0.00007 0.00013 0.00020 0.01102 D27 -0.01704 0.00020 0.00002 0.00002 0.00004 -0.01700 D28 3.12502 -0.00006 0.00007 0.00004 0.00011 3.12513 D29 3.13163 0.00032 -0.00005 -0.00012 -0.00017 3.13146 D30 -0.00950 0.00005 -0.00001 -0.00009 -0.00010 -0.00960 D31 -0.01257 -0.00020 0.00004 0.00004 0.00008 -0.01248 D32 -3.14099 -0.00034 0.00004 0.00001 0.00005 -3.14094 D33 3.12856 0.00007 -0.00000 0.00001 0.00001 3.12857 D34 0.00014 -0.00008 -0.00000 -0.00002 -0.00002 0.00012 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003628 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-5.842265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011242 -0.305689 0.010944 2 6 0 -0.005405 -0.138156 1.512063 3 6 0 1.181886 -0.010300 2.269766 4 6 0 1.120539 0.194417 3.655224 5 6 0 -0.103704 0.257749 4.316429 6 6 0 -1.278204 0.095691 3.582248 7 6 0 -1.222034 -0.106339 2.201124 8 1 0 -2.145920 -0.230573 1.641244 9 1 0 -2.242675 0.126510 4.082363 10 1 0 -0.140421 0.424555 5.389079 11 1 0 2.047706 0.302028 4.214867 12 6 0 2.527424 0.087642 1.645537 13 8 0 2.774698 0.638978 0.590539 14 1 0 3.355747 -0.301378 2.280892 15 1 0 0.304487 0.625818 -0.483587 16 1 0 0.733395 -1.063937 -0.309103 17 1 0 -0.978631 -0.597016 -0.353846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510530 0.000000 3 C 2.561238 1.414257 0.000000 4 C 3.842059 2.443664 1.401844 0.000000 5 C 4.343716 2.833879 2.431753 1.392830 0.000000 6 C 3.818113 2.441387 2.790320 2.401883 1.394537 7 C 2.521428 1.398573 2.406817 2.773537 2.420276 8 H 2.704971 2.146400 3.393796 3.860892 3.400840 9 H 4.673691 3.417875 3.877092 3.390910 2.155739 10 H 5.429603 3.919965 3.415803 2.156210 1.086163 11 H 4.710570 3.422598 2.151885 1.088310 2.154261 12 C 3.026182 2.546374 1.486514 2.455517 3.753056 13 O 2.977418 3.030201 2.403833 3.510864 4.723641 14 H 4.042079 3.451823 2.193290 2.670347 4.052633 15 H 1.094650 2.159238 2.958957 4.240496 4.831381 16 H 1.094932 2.172450 2.821677 4.177226 4.882943 17 H 1.094437 2.153912 3.448973 4.594075 4.827794 6 7 8 9 10 6 C 0.000000 7 C 1.396952 0.000000 8 H 2.151017 1.087412 0.000000 9 H 1.086862 2.152901 2.468993 0.000000 10 H 2.160402 3.408047 4.300869 2.493152 0.000000 11 H 3.391822 3.861751 4.949110 4.296014 2.486300 12 C 4.270095 3.795358 4.684167 5.356629 4.609231 13 O 5.066705 4.373026 5.106132 6.134288 5.618708 14 H 4.829565 4.582629 5.539179 5.896670 4.734026 15 H 4.395106 3.173956 3.354520 5.252165 5.892933 16 H 4.531432 3.322942 3.576144 5.436831 5.953859 17 H 4.007796 2.613022 2.340348 4.669181 5.892995 11 12 13 14 15 11 H 0.000000 12 C 2.622507 0.000000 13 O 3.711846 1.215787 0.000000 14 H 2.411499 1.114061 2.019699 0.000000 15 H 5.021864 3.124781 2.693671 4.220454 0.000000 16 H 4.905056 2.892281 2.806456 3.763815 1.752051 17 H 5.553390 4.093741 4.062884 5.080954 1.777231 16 17 16 H 0.000000 17 H 1.775120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8938054 1.4696293 0.9992248 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1896451137 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000081 0.000009 0.000000 Rot= 1.000000 -0.000008 -0.000009 -0.000049 Ang= -0.01 deg. 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) = -384.884825390 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000594 -0.000012934 -0.000012443 2 6 -0.000008228 0.000000489 -0.000000805 3 6 -0.001739469 0.005105959 -0.002936714 4 6 0.000818420 -0.005705870 0.000877132 5 6 0.000004170 0.000000453 -0.000000801 6 6 -0.000002342 0.000001219 0.000003547 7 6 0.000008563 0.000000518 -0.000000229 8 1 -0.000001767 -0.000001276 0.000000482 9 1 0.000000541 -0.000001270 -0.000001171 10 1 -0.000002676 0.000000071 0.000000199 11 1 0.000001259 -0.000002326 -0.000001627 12 6 0.002119121 0.006934847 0.005652791 13 8 -0.001199967 -0.006331107 -0.003590476 14 1 -0.000000171 0.000001521 0.000000915 15 1 0.000002085 0.000005028 0.000003366 16 1 -0.000001600 0.000000230 0.000003527 17 1 0.000002655 0.000004445 0.000002305 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934847 RMS 0.002032427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007959213 RMS 0.001187848 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 38 out of 61 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= -7.16D-08 DEPred=-5.84D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.68D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00139 0.01314 0.01916 0.02017 0.02032 Eigenvalues --- 0.02176 0.02317 0.02431 0.02594 0.02798 Eigenvalues --- 0.04941 0.06080 0.06801 0.11891 0.13835 Eigenvalues --- 0.14096 0.15032 0.15521 0.15710 0.15938 Eigenvalues --- 0.16241 0.18617 0.20521 0.22195 0.22620 Eigenvalues --- 0.23330 0.27867 0.29756 0.32250 0.32910 Eigenvalues --- 0.33685 0.33728 0.34122 0.35203 0.35247 Eigenvalues --- 0.35280 0.35502 0.37255 0.42331 0.44917 Eigenvalues --- 0.47761 0.48742 0.50964 0.873181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.27419267D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63772 -0.61739 -0.02033 Iteration 1 RMS(Cart)= 0.00048095 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85449 0.00000 0.00005 -0.00003 0.00002 2.85451 R2 2.06859 0.00000 0.00001 -0.00001 -0.00001 2.06858 R3 2.06912 -0.00000 0.00002 -0.00001 0.00002 2.06914 R4 2.06819 -0.00000 -0.00006 0.00003 -0.00003 2.06816 R5 2.67256 -0.00006 0.00001 0.00000 0.00002 2.67257 R6 2.64292 -0.00000 0.00002 -0.00004 -0.00002 2.64290 R7 2.64910 -0.00006 -0.00001 -0.00001 -0.00001 2.64909 R8 2.80911 0.00001 0.00004 -0.00001 0.00003 2.80913 R9 2.63207 0.00000 -0.00000 0.00000 -0.00000 2.63207 R10 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05661 R11 2.63529 0.00006 -0.00000 -0.00001 -0.00001 2.63528 R12 2.05255 0.00000 0.00000 -0.00000 0.00000 2.05255 R13 2.63986 0.00006 0.00000 0.00001 0.00001 2.63987 R14 2.05387 -0.00000 0.00001 -0.00001 -0.00000 2.05387 R15 2.05491 0.00000 -0.00001 0.00001 0.00000 2.05491 R16 2.29750 0.00000 0.00000 -0.00000 -0.00000 2.29750 R17 2.10527 -0.00000 -0.00004 0.00003 -0.00000 2.10527 A1 1.93642 -0.00001 -0.00003 -0.00001 -0.00004 1.93638 A2 1.95471 -0.00000 -0.00001 -0.00005 -0.00006 1.95465 A3 1.92921 -0.00000 -0.00001 0.00002 0.00000 1.92922 A4 1.85518 0.00000 -0.00013 0.00014 0.00001 1.85518 A5 1.89466 0.00000 0.00013 -0.00004 0.00008 1.89474 A6 1.89100 0.00000 0.00007 -0.00005 0.00001 1.89102 A7 2.13317 0.00006 0.00002 -0.00005 -0.00003 2.13315 A8 2.09639 0.00007 0.00000 0.00004 0.00004 2.09643 A9 2.05362 -0.00013 -0.00002 0.00000 -0.00002 2.05360 A10 2.10129 0.00025 0.00003 -0.00002 0.00001 2.10130 A11 2.14227 -0.00001 -0.00002 0.00004 0.00002 2.14230 A12 2.03198 0.00000 -0.00002 -0.00002 -0.00003 2.03195 A13 2.11096 -0.00013 -0.00002 0.00003 0.00000 2.11096 A14 2.07759 0.00006 -0.00007 0.00004 -0.00003 2.07756 A15 2.09463 0.00007 0.00010 -0.00007 0.00003 2.09466 A16 2.07723 -0.00002 0.00001 -0.00002 -0.00001 2.07723 A17 2.10077 0.00001 0.00012 -0.00008 0.00004 2.10081 A18 2.10516 0.00000 -0.00013 0.00010 -0.00003 2.10513 A19 2.09838 0.00005 0.00001 -0.00000 0.00000 2.09838 A20 2.09651 -0.00002 -0.00003 0.00004 0.00000 2.09651 A21 2.08830 -0.00002 0.00003 -0.00003 -0.00001 2.08830 A22 2.12395 -0.00000 -0.00000 0.00001 0.00001 2.12396 A23 2.07467 0.00000 0.00005 -0.00003 0.00002 2.07468 A24 2.08449 0.00000 -0.00005 0.00002 -0.00003 2.08447 A25 2.18752 0.00022 0.00009 -0.00002 0.00007 2.18759 A26 1.99381 0.00021 -0.00010 0.00005 -0.00005 1.99376 A27 2.09672 0.00021 0.00001 -0.00003 -0.00002 2.09670 D1 -1.24828 0.00004 0.00139 -0.00008 0.00132 -1.24696 D2 1.89439 -0.00003 0.00136 0.00000 0.00136 1.89576 D3 0.82164 0.00004 0.00120 0.00006 0.00126 0.82290 D4 -2.31887 -0.00003 0.00117 0.00014 0.00131 -2.31757 D5 2.93208 0.00004 0.00127 -0.00003 0.00124 2.93332 D6 -0.20843 -0.00003 0.00123 0.00005 0.00129 -0.20715 D7 3.09907 0.00090 0.00003 0.00004 0.00007 3.09914 D8 0.09478 -0.00128 0.00008 -0.00000 0.00008 0.09486 D9 -0.04358 0.00096 0.00007 -0.00004 0.00003 -0.04355 D10 -3.04787 -0.00121 0.00011 -0.00008 0.00003 -3.04783 D11 -3.10030 -0.00032 -0.00007 0.00001 -0.00006 -3.10036 D12 0.02823 -0.00018 -0.00005 0.00002 -0.00004 0.02819 D13 0.04233 -0.00039 -0.00010 0.00009 -0.00002 0.04231 D14 -3.11234 -0.00024 -0.00009 0.00009 0.00000 -3.11233 D15 0.01557 -0.00099 0.00002 -0.00004 -0.00003 0.01555 D16 -3.12858 -0.00084 -0.00004 -0.00002 -0.00006 -3.12863 D17 3.02826 0.00105 -0.00002 -0.00000 -0.00003 3.02823 D18 -0.11589 0.00120 -0.00008 0.00002 -0.00006 -0.11595 D19 0.60082 -0.00585 -0.00004 0.00003 -0.00000 0.60082 D20 -2.64999 0.00104 -0.00001 -0.00004 -0.00005 -2.65004 D21 -2.40856 -0.00796 -0.00000 0.00000 -0.00000 -2.40856 D22 0.62382 -0.00107 0.00003 -0.00008 -0.00005 0.62377 D23 0.01529 0.00039 -0.00006 0.00008 0.00001 0.01530 D24 -3.13315 0.00026 0.00008 -0.00006 0.00002 -3.13314 D25 -3.12372 0.00024 -0.00001 0.00005 0.00004 -3.12368 D26 0.01102 0.00012 0.00013 -0.00008 0.00005 0.01107 D27 -0.01700 0.00020 0.00003 -0.00003 0.00000 -0.01700 D28 3.12513 -0.00007 0.00008 -0.00010 -0.00002 3.12511 D29 3.13146 0.00032 -0.00011 0.00011 -0.00000 3.13145 D30 -0.00960 0.00006 -0.00006 0.00004 -0.00003 -0.00962 D31 -0.01248 -0.00020 0.00006 -0.00006 0.00000 -0.01248 D32 -3.14094 -0.00034 0.00004 -0.00006 -0.00002 -3.14096 D33 3.12857 0.00007 0.00001 0.00002 0.00003 3.12860 D34 0.00012 -0.00008 -0.00001 0.00002 0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.473585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011230 -0.305754 0.010924 2 6 0 -0.005443 -0.138161 1.512044 3 6 0 1.181859 -0.010212 2.269731 4 6 0 1.120534 0.194470 3.655189 5 6 0 -0.103693 0.257710 4.316431 6 6 0 -1.278194 0.095581 3.582277 7 6 0 -1.222044 -0.106431 2.201142 8 1 0 -2.145950 -0.230738 1.641310 9 1 0 -2.242656 0.126303 4.082413 10 1 0 -0.140433 0.424504 5.389083 11 1 0 2.047727 0.302093 4.214786 12 6 0 2.527403 0.087873 1.645503 13 8 0 2.774706 0.639240 0.590528 14 1 0 3.355731 -0.301051 2.280908 15 1 0 0.305725 0.625388 -0.483545 16 1 0 0.732546 -1.064893 -0.308936 17 1 0 -0.978916 -0.595921 -0.354006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510539 0.000000 3 C 2.561236 1.414266 0.000000 4 C 3.842063 2.443673 1.401837 0.000000 5 C 4.343742 2.833893 2.431749 1.392829 0.000000 6 C 3.818148 2.441392 2.790310 2.401872 1.394532 7 C 2.521458 1.398563 2.406805 2.773529 2.420280 8 H 2.705035 2.146404 3.393797 3.860884 3.400833 9 H 4.673725 3.417873 3.877081 3.390902 2.155735 10 H 5.429630 3.919980 3.415815 2.156234 1.086164 11 H 4.710547 3.422593 2.151859 1.088310 2.154277 12 C 3.026205 2.546412 1.486529 2.455500 3.753047 13 O 2.977541 3.030309 2.403887 3.510876 4.723674 14 H 4.042095 3.451836 2.193269 2.670261 4.052552 15 H 1.094647 2.159215 2.958400 4.240132 4.831415 16 H 1.094942 2.172424 2.822013 4.177417 4.882887 17 H 1.094423 2.153912 3.449058 4.594132 4.827803 6 7 8 9 10 6 C 0.000000 7 C 1.396959 0.000000 8 H 2.151009 1.087413 0.000000 9 H 1.086861 2.152904 2.468970 0.000000 10 H 2.160379 3.408041 4.300842 2.493121 0.000000 11 H 3.391823 3.861742 4.949102 4.296023 2.486364 12 C 4.270096 3.795371 4.684203 5.356629 4.609237 13 O 5.066767 4.373112 5.106257 6.134353 5.618744 14 H 4.829507 4.582604 5.539180 5.896608 4.733957 15 H 4.395498 3.174457 3.355394 5.252742 5.892976 16 H 4.531149 3.322583 3.575613 5.436425 5.953807 17 H 4.007751 2.612947 2.340216 4.669096 5.892995 11 12 13 14 15 11 H 0.000000 12 C 2.622440 0.000000 13 O 3.711794 1.215786 0.000000 14 H 2.411336 1.114059 2.019683 0.000000 15 H 5.021295 3.123719 2.692525 4.219363 0.000000 16 H 4.905345 2.893132 2.807761 3.764551 1.752060 17 H 5.553454 4.093884 4.062936 5.081228 1.777267 16 17 16 H 0.000000 17 H 1.775125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8937678 1.4696087 0.9992122 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.1882688775 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000030 0.000030 -0.000010 Rot= 1.000000 -0.000004 -0.000003 -0.000029 Ang= -0.00 deg. 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) = -384.884825406 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009080 0.000000966 -0.000000484 2 6 -0.000003207 0.000000671 -0.000000276 3 6 -0.001738317 0.005104776 -0.002948682 4 6 0.000824314 -0.005706002 0.000875967 5 6 -0.000002579 0.000000527 0.000002016 6 6 -0.000000473 -0.000000769 -0.000000752 7 6 0.000000953 -0.000000467 0.000002342 8 1 0.000000155 -0.000000287 -0.000001161 9 1 -0.000000051 0.000000132 -0.000000901 10 1 0.000001761 -0.000000735 -0.000000292 11 1 -0.000000392 0.000000582 0.000001204 12 6 0.002119348 0.006933648 0.005659217 13 8 -0.001205851 -0.006331906 -0.003589978 14 1 0.000001809 -0.000000106 0.000001141 15 1 -0.000002596 0.000000311 0.000001137 16 1 -0.000002244 -0.000001469 0.000001410 17 1 -0.000001711 0.000000128 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006933648 RMS 0.002033106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007959945 RMS 0.001187956 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 38 out of 61 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= -1.59D-08 DEPred=-1.47D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.19D-03 DXMaxT set to 7.08D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00115 0.01316 0.01926 0.02008 0.02030 Eigenvalues --- 0.02180 0.02317 0.02422 0.02594 0.02797 Eigenvalues --- 0.04928 0.06139 0.06915 0.11904 0.14025 Eigenvalues --- 0.14174 0.15123 0.15558 0.15709 0.16019 Eigenvalues --- 0.16292 0.18587 0.20530 0.22191 0.22777 Eigenvalues --- 0.23367 0.27879 0.29868 0.32626 0.32912 Eigenvalues --- 0.33686 0.33867 0.34205 0.35204 0.35248 Eigenvalues --- 0.35307 0.35509 0.37308 0.42320 0.44983 Eigenvalues --- 0.47785 0.48753 0.51033 0.874311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.10423445D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.22773 -0.22773 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011006 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 -0.00000 0.00000 -0.00000 0.00000 2.85451 R2 2.06858 -0.00000 -0.00000 -0.00001 -0.00001 2.06858 R3 2.06914 -0.00000 0.00000 -0.00000 0.00000 2.06914 R4 2.06816 0.00000 -0.00001 0.00001 0.00000 2.06816 R5 2.67257 -0.00006 0.00000 -0.00000 0.00000 2.67258 R6 2.64290 -0.00000 -0.00000 0.00000 -0.00000 2.64290 R7 2.64909 -0.00006 -0.00000 -0.00000 -0.00001 2.64908 R8 2.80913 -0.00000 0.00001 -0.00001 0.00000 2.80913 R9 2.63207 0.00000 -0.00000 0.00000 0.00000 2.63207 R10 2.05661 0.00000 -0.00000 0.00000 0.00000 2.05661 R11 2.63528 0.00006 -0.00000 0.00000 -0.00000 2.63528 R12 2.05255 -0.00000 0.00000 -0.00000 -0.00000 2.05255 R13 2.63987 0.00005 0.00000 -0.00000 0.00000 2.63987 R14 2.05387 -0.00000 -0.00000 -0.00000 -0.00000 2.05387 R15 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R16 2.29750 -0.00000 -0.00000 -0.00000 -0.00000 2.29750 R17 2.10527 0.00000 -0.00000 0.00001 0.00000 2.10527 A1 1.93638 -0.00000 -0.00001 0.00001 0.00000 1.93638 A2 1.95465 -0.00000 -0.00001 -0.00000 -0.00001 1.95464 A3 1.92922 0.00000 0.00000 -0.00000 -0.00000 1.92922 A4 1.85518 0.00000 0.00000 0.00003 0.00003 1.85521 A5 1.89474 -0.00000 0.00002 -0.00002 0.00000 1.89474 A6 1.89102 -0.00000 0.00000 -0.00002 -0.00002 1.89100 A7 2.13315 0.00006 -0.00001 -0.00001 -0.00001 2.13313 A8 2.09643 0.00006 0.00001 0.00001 0.00001 2.09645 A9 2.05360 -0.00012 -0.00000 0.00000 -0.00000 2.05360 A10 2.10130 0.00025 0.00000 -0.00000 -0.00000 2.10130 A11 2.14230 -0.00001 0.00001 0.00000 0.00001 2.14231 A12 2.03195 0.00001 -0.00001 0.00000 -0.00001 2.03194 A13 2.11096 -0.00013 0.00000 0.00000 0.00000 2.11097 A14 2.07756 0.00007 -0.00001 0.00001 0.00000 2.07756 A15 2.09466 0.00006 0.00001 -0.00001 -0.00001 2.09465 A16 2.07723 -0.00002 -0.00000 -0.00000 -0.00000 2.07722 A17 2.10081 0.00001 0.00001 -0.00002 -0.00001 2.10080 A18 2.10513 0.00001 -0.00001 0.00002 0.00001 2.10514 A19 2.09838 0.00005 0.00000 -0.00000 -0.00000 2.09838 A20 2.09651 -0.00002 0.00000 0.00000 0.00001 2.09651 A21 2.08830 -0.00002 -0.00000 -0.00000 -0.00000 2.08829 A22 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12397 A23 2.07468 -0.00000 0.00000 -0.00001 -0.00000 2.07468 A24 2.08447 0.00001 -0.00001 0.00001 0.00000 2.08447 A25 2.18759 0.00021 0.00002 -0.00001 0.00000 2.18759 A26 1.99376 0.00022 -0.00001 0.00001 -0.00000 1.99376 A27 2.09670 0.00022 -0.00001 0.00000 -0.00000 2.09670 D1 -1.24696 0.00003 0.00030 -0.00003 0.00027 -1.24668 D2 1.89576 -0.00004 0.00031 -0.00001 0.00030 1.89606 D3 0.82290 0.00004 0.00029 0.00002 0.00030 0.82321 D4 -2.31757 -0.00003 0.00030 0.00003 0.00033 -2.31724 D5 2.93332 0.00003 0.00028 -0.00001 0.00027 2.93360 D6 -0.20715 -0.00003 0.00029 0.00001 0.00030 -0.20685 D7 3.09914 0.00090 0.00002 0.00003 0.00004 3.09919 D8 0.09486 -0.00128 0.00002 0.00000 0.00002 0.09488 D9 -0.04355 0.00096 0.00001 0.00001 0.00002 -0.04353 D10 -3.04783 -0.00121 0.00001 -0.00001 -0.00000 -3.04784 D11 -3.10036 -0.00032 -0.00001 -0.00002 -0.00003 -3.10039 D12 0.02819 -0.00018 -0.00001 -0.00002 -0.00003 0.02816 D13 0.04231 -0.00039 -0.00000 -0.00000 -0.00001 0.04230 D14 -3.11233 -0.00024 0.00000 -0.00001 -0.00001 -3.11234 D15 0.01555 -0.00098 -0.00001 -0.00001 -0.00002 0.01553 D16 -3.12863 -0.00084 -0.00001 0.00001 -0.00000 -3.12864 D17 3.02823 0.00105 -0.00001 0.00001 0.00000 3.02824 D18 -0.11595 0.00120 -0.00001 0.00003 0.00002 -0.11593 D19 0.60082 -0.00585 -0.00000 0.00001 0.00002 0.60084 D20 -2.65004 0.00105 -0.00001 0.00002 0.00001 -2.65003 D21 -2.40856 -0.00796 -0.00000 0.00000 -0.00000 -2.40856 D22 0.62377 -0.00107 -0.00001 0.00000 -0.00001 0.62376 D23 0.01530 0.00039 0.00000 0.00000 0.00000 0.01531 D24 -3.13314 0.00026 0.00000 0.00000 0.00000 -3.13313 D25 -3.12368 0.00024 0.00001 -0.00002 -0.00001 -3.12368 D26 0.01107 0.00012 0.00001 -0.00002 -0.00001 0.01106 D27 -0.01700 0.00020 0.00000 0.00001 0.00001 -0.01699 D28 3.12511 -0.00007 -0.00001 0.00002 0.00001 3.12512 D29 3.13145 0.00032 -0.00000 0.00001 0.00001 3.13146 D30 -0.00962 0.00006 -0.00001 0.00002 0.00001 -0.00961 D31 -0.01248 -0.00020 0.00000 -0.00001 -0.00001 -0.01249 D32 -3.14096 -0.00034 -0.00000 -0.00000 -0.00001 -3.14096 D33 3.12860 0.00007 0.00001 -0.00002 -0.00001 3.12859 D34 0.00013 -0.00008 0.00000 -0.00001 -0.00001 0.00011 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-2.086068D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4143 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4018 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3928 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3945 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.397 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2158 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9462 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9933 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.536 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.2941 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.5605 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.3473 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2203 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.1169 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.6628 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.3958 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 122.7445 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.422 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9494 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.0354 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.015 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.0163 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3675 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.615 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2284 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1211 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6505 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.694 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8707 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4312 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.3396 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 114.2341 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 120.1319 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -71.4454 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 108.6189 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 47.1488 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -132.7869 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 168.0671 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -11.8686 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.5678 -DE/DX = 0.0009 ! ! D8 D(1,2,3,12) 5.4348 -DE/DX = -0.0013 ! ! D9 D(7,2,3,4) -2.495 -DE/DX = 0.001 ! ! D10 D(7,2,3,12) -174.628 -DE/DX = -0.0012 ! ! D11 D(1,2,7,6) -177.6374 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 1.6151 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.424 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.3235 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 0.8908 -DE/DX = -0.001 ! ! D16 D(2,3,4,11) -179.2576 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 173.5049 -DE/DX = 0.0011 ! ! D18 D(12,3,4,11) -6.6435 -DE/DX = 0.0012 ! ! D19 D(2,3,12,13) 34.4244 -DE/DX = -0.0058 ! ! D20 D(2,3,12,14) -151.836 -DE/DX = 0.001 ! ! D21 D(4,3,12,13) -138.0001 -DE/DX = -0.008 ! ! D22 D(4,3,12,14) 35.7395 -DE/DX = -0.0011 ! ! D23 D(3,4,5,6) 0.8767 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.5155 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -178.9735 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.6343 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.9741 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.0554 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.4191 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.5514 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.7151 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) -179.9635 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.2556 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) 0.0072 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127484 RMS(Int)= 0.00773184 Iteration 2 RMS(Cart)= 0.00024129 RMS(Int)= 0.00772744 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00772744 Iteration 1 RMS(Cart)= 0.00479097 RMS(Int)= 0.00328584 Iteration 2 RMS(Cart)= 0.00203921 RMS(Int)= 0.00366536 Iteration 3 RMS(Cart)= 0.00086812 RMS(Int)= 0.00401991 Iteration 4 RMS(Cart)= 0.00036963 RMS(Int)= 0.00419643 Iteration 5 RMS(Cart)= 0.00015739 RMS(Int)= 0.00427554 Iteration 6 RMS(Cart)= 0.00006702 RMS(Int)= 0.00430989 Iteration 7 RMS(Cart)= 0.00002854 RMS(Int)= 0.00432464 Iteration 8 RMS(Cart)= 0.00001215 RMS(Int)= 0.00433094 Iteration 9 RMS(Cart)= 0.00000518 RMS(Int)= 0.00433363 Iteration 10 RMS(Cart)= 0.00000220 RMS(Int)= 0.00433477 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00433526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007189 -0.314627 0.009908 2 6 0 -0.006388 -0.147919 1.511159 3 6 0 1.183908 -0.031190 2.266812 4 6 0 1.121990 0.187193 3.650580 5 6 0 -0.101319 0.259740 4.312541 6 6 0 -1.277012 0.099336 3.580766 7 6 0 -1.222503 -0.107030 2.200637 8 1 0 -2.147426 -0.225804 1.641279 9 1 0 -2.240976 0.138072 4.081308 10 1 0 -0.136213 0.433918 5.384082 11 1 0 2.049581 0.296491 4.209193 12 6 0 2.527435 0.076128 1.639759 13 8 0 2.780420 0.707852 0.631943 14 1 0 3.356551 -0.310670 2.275439 15 1 0 0.309307 0.614231 -0.484253 16 1 0 0.721453 -1.079873 -0.311232 17 1 0 -0.985865 -0.595848 -0.354140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510540 0.000000 3 C 2.560981 1.414723 0.000000 4 C 3.840455 2.441856 1.402262 0.000000 5 C 4.342157 2.832480 2.433404 1.392818 0.000000 6 C 3.817272 2.441084 2.792783 2.401625 1.394087 7 C 2.520820 1.398567 2.408515 2.772282 2.419031 8 H 2.704001 2.146401 3.395136 3.859655 3.399698 9 H 4.672845 3.417724 3.879546 3.390794 2.155552 10 H 5.427950 3.918536 3.417077 2.156149 1.086166 11 H 4.709440 3.421096 2.151653 1.088311 2.153695 12 C 3.026673 2.546958 1.486532 2.455811 3.753375 13 O 3.020465 3.044941 2.401631 3.483338 4.695958 14 H 4.043621 3.452531 2.190562 2.670607 4.053642 15 H 1.094645 2.159214 2.958016 4.235523 4.827371 16 H 1.094945 2.172418 2.821331 4.178736 4.883727 17 H 1.094428 2.153916 3.449079 4.592819 4.826216 6 7 8 9 10 6 C 0.000000 7 C 1.396536 0.000000 8 H 2.150569 1.087415 0.000000 9 H 1.086863 2.152738 2.468785 0.000000 10 H 2.159934 3.406901 4.299859 2.492945 0.000000 11 H 3.391166 3.860526 4.947913 4.295385 2.485347 12 C 4.271049 3.796073 4.684601 5.357494 4.609012 13 O 5.052584 4.375869 5.116066 6.118594 5.582528 14 H 4.831344 4.584190 5.541039 5.898715 4.734710 15 H 4.393848 3.174161 3.355455 5.251192 5.887985 16 H 4.531229 3.321878 3.573820 5.436339 5.955145 17 H 4.006436 2.611863 2.338343 4.667669 5.891479 11 12 13 14 15 11 H 0.000000 12 C 2.622764 0.000000 13 O 3.674242 1.216047 0.000000 14 H 2.411684 1.114062 2.017521 0.000000 15 H 5.015770 3.117864 2.713128 4.213910 0.000000 16 H 4.908415 2.899013 2.885288 3.771774 1.752082 17 H 5.552856 4.095176 4.105716 5.084544 1.777271 16 17 16 H 0.000000 17 H 1.775122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8646026 1.4742766 1.0021530 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0962911946 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.32D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.008944 0.016246 0.003100 Rot= 0.999995 -0.001846 0.000855 -0.002285 Ang= -0.35 deg. 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) = -384.883030456 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270546 -0.000063405 0.000014030 2 6 0.000304803 -0.000560407 0.000444606 3 6 -0.005264308 0.004576046 -0.004300977 4 6 0.002197249 -0.006635477 0.000527404 5 6 -0.000122529 0.000159589 -0.000115455 6 6 -0.000204346 0.000122242 0.000212355 7 6 0.000060652 0.000087359 -0.000350313 8 1 -0.000000867 0.000007379 -0.000024842 9 1 0.000006770 -0.000067459 0.000007833 10 1 0.000098440 0.000022680 -0.000021707 11 1 0.000018968 -0.000135240 0.000121235 12 6 0.004567198 0.014849864 0.011097005 13 8 -0.002105482 -0.009284893 -0.005853537 14 1 0.000065183 -0.002977331 -0.001642956 15 1 -0.000032302 0.000182507 0.000078176 16 1 -0.000025030 -0.000250025 -0.000050072 17 1 0.000165056 -0.000033429 -0.000142785 ------------------------------------------------------------------- Cartesian Forces: Max 0.014849864 RMS 0.003482332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011751474 RMS 0.001859110 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00115 0.01322 0.01928 0.02008 0.02031 Eigenvalues --- 0.02180 0.02317 0.02422 0.02594 0.02797 Eigenvalues --- 0.04969 0.06140 0.06916 0.11904 0.14020 Eigenvalues --- 0.14172 0.15122 0.15558 0.15708 0.16019 Eigenvalues --- 0.16291 0.18571 0.20501 0.22183 0.22763 Eigenvalues --- 0.23349 0.27860 0.29866 0.32627 0.32909 Eigenvalues --- 0.33686 0.33866 0.34204 0.35204 0.35248 Eigenvalues --- 0.35307 0.35509 0.37288 0.42309 0.44972 Eigenvalues --- 0.47785 0.48751 0.51001 0.874301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55821956D-04 EMin= 1.15265689D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01737583 RMS(Int)= 0.00071552 Iteration 2 RMS(Cart)= 0.00066654 RMS(Int)= 0.00017820 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017820 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 0.00012 0.00000 0.00084 0.00084 2.85535 R2 2.06858 0.00011 0.00000 0.00003 0.00003 2.06861 R3 2.06915 0.00017 0.00000 0.00062 0.00062 2.06977 R4 2.06817 -0.00009 0.00000 -0.00032 -0.00032 2.06785 R5 2.67344 -0.00094 0.00000 -0.00256 -0.00256 2.67088 R6 2.64291 -0.00016 0.00000 -0.00019 -0.00019 2.64272 R7 2.64989 -0.00082 0.00000 -0.00179 -0.00179 2.64810 R8 2.80914 0.00095 0.00000 0.00472 0.00472 2.81386 R9 2.63204 0.00018 0.00000 0.00090 0.00090 2.63294 R10 2.05661 0.00006 0.00000 0.00001 0.00001 2.05662 R11 2.63444 0.00043 0.00000 0.00046 0.00046 2.63490 R12 2.05256 -0.00002 0.00000 0.00004 0.00004 2.05260 R13 2.63907 0.00044 0.00000 0.00089 0.00089 2.63996 R14 2.05387 -0.00000 0.00000 -0.00002 -0.00002 2.05385 R15 2.05492 0.00001 0.00000 0.00002 0.00002 2.05493 R16 2.29800 -0.00041 0.00000 -0.00144 -0.00144 2.29656 R17 2.10527 0.00014 0.00000 -0.00005 -0.00005 2.10523 A1 1.93638 -0.00024 0.00000 -0.00072 -0.00072 1.93566 A2 1.95464 0.00001 0.00000 -0.00038 -0.00038 1.95426 A3 1.92922 0.00028 0.00000 0.00128 0.00128 1.93049 A4 1.85521 0.00016 0.00000 0.00193 0.00193 1.85714 A5 1.89474 -0.00003 0.00000 -0.00006 -0.00006 1.89468 A6 1.89100 -0.00019 0.00000 -0.00207 -0.00207 1.88893 A7 2.13222 -0.00060 0.00000 -0.00188 -0.00188 2.13035 A8 2.09555 0.00077 0.00000 0.00277 0.00277 2.09832 A9 2.05541 -0.00018 0.00000 -0.00089 -0.00089 2.05452 A10 2.09762 0.00121 0.00000 0.00422 0.00421 2.10183 A11 2.14251 -0.00040 0.00000 -0.00220 -0.00223 2.14028 A12 2.03189 -0.00047 0.00000 -0.00035 -0.00038 2.03151 A13 2.11285 -0.00074 0.00000 -0.00318 -0.00318 2.10966 A14 2.07661 0.00045 0.00000 0.00228 0.00228 2.07889 A15 2.09372 0.00029 0.00000 0.00091 0.00091 2.09462 A16 2.07743 0.00007 0.00000 0.00074 0.00074 2.07817 A17 2.10069 -0.00013 0.00000 -0.00042 -0.00042 2.10026 A18 2.10506 0.00006 0.00000 -0.00032 -0.00032 2.10474 A19 2.09767 -0.00000 0.00000 0.00031 0.00030 2.09797 A20 2.09687 0.00000 0.00000 -0.00028 -0.00027 2.09659 A21 2.08864 0.00000 0.00000 -0.00002 -0.00002 2.08862 A22 2.12405 -0.00031 0.00000 -0.00095 -0.00096 2.12309 A23 2.07467 0.00013 0.00000 0.00061 0.00061 2.07528 A24 2.08437 0.00018 0.00000 0.00036 0.00036 2.08473 A25 2.18355 0.00067 0.00000 0.00010 -0.00081 2.18274 A26 1.98983 0.00140 0.00000 0.00849 0.00759 1.99742 A27 2.09258 0.00031 0.00000 0.00509 0.00418 2.09675 D1 -1.24714 0.00006 0.00000 0.00674 0.00674 -1.24040 D2 1.89651 -0.00007 0.00000 0.00574 0.00574 1.90225 D3 0.82275 0.00011 0.00000 0.00845 0.00845 0.83120 D4 -2.31678 -0.00002 0.00000 0.00745 0.00745 -2.30934 D5 2.93314 0.00007 0.00000 0.00643 0.00643 2.93958 D6 -0.20639 -0.00006 0.00000 0.00543 0.00543 -0.20096 D7 3.08741 0.00113 0.00000 0.00590 0.00591 3.09332 D8 0.11171 -0.00136 0.00000 -0.00636 -0.00635 0.10536 D9 -0.05620 0.00126 0.00000 0.00688 0.00689 -0.04931 D10 -3.03190 -0.00124 0.00000 -0.00538 -0.00537 -3.03727 D11 -3.09614 -0.00040 0.00000 -0.00079 -0.00078 -3.09692 D12 0.03051 -0.00021 0.00000 -0.00012 -0.00012 0.03039 D13 0.04742 -0.00052 0.00000 -0.00174 -0.00173 0.04569 D14 -3.10912 -0.00034 0.00000 -0.00108 -0.00107 -3.11019 D15 0.02847 -0.00132 0.00000 -0.00815 -0.00815 0.02032 D16 -3.11762 -0.00108 0.00000 -0.00785 -0.00786 -3.12548 D17 3.01437 0.00102 0.00000 0.00315 0.00317 3.01753 D18 -0.13172 0.00126 0.00000 0.00345 0.00345 -0.12827 D19 0.67768 -0.00919 0.00000 0.01225 0.01222 0.68990 D20 -2.66368 0.00448 0.00000 0.09132 0.09135 -2.57233 D21 -2.30384 -0.01175 0.00000 0.00000 0.00000 -2.30384 D22 0.63798 0.00192 0.00000 0.07907 0.07914 0.71712 D23 0.01021 0.00054 0.00000 0.00388 0.00387 0.01408 D24 -3.13662 0.00038 0.00000 0.00290 0.00289 -3.13373 D25 -3.12685 0.00031 0.00000 0.00358 0.00358 -3.12327 D26 0.00951 0.00014 0.00000 0.00260 0.00259 0.01211 D27 -0.01966 0.00026 0.00000 0.00149 0.00148 -0.01818 D28 3.12598 -0.00012 0.00000 -0.00149 -0.00149 3.12449 D29 3.12718 0.00043 0.00000 0.00248 0.00247 3.12965 D30 -0.01036 0.00004 0.00000 -0.00050 -0.00050 -0.01086 D31 -0.00987 -0.00027 0.00000 -0.00256 -0.00256 -0.01242 D32 -3.13643 -0.00045 0.00000 -0.00323 -0.00322 -3.13965 D33 3.12769 0.00012 0.00000 0.00041 0.00040 3.12809 D34 0.00113 -0.00007 0.00000 -0.00027 -0.00026 0.00086 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.108069 0.001800 NO RMS Displacement 0.017463 0.001200 NO Predicted change in Energy=-2.819091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013721 -0.314244 0.012553 2 6 0 -0.006502 -0.144342 1.513821 3 6 0 1.180456 -0.016999 2.270478 4 6 0 1.120521 0.196868 3.654077 5 6 0 -0.104319 0.264213 4.314751 6 6 0 -1.279156 0.098548 3.582311 7 6 0 -1.223403 -0.109817 2.202056 8 1 0 -2.147378 -0.235702 1.642668 9 1 0 -2.243316 0.131957 4.082834 10 1 0 -0.140801 0.437609 5.386389 11 1 0 2.047551 0.306940 4.213477 12 6 0 2.525799 0.091211 1.641550 13 8 0 2.777440 0.725844 0.636145 14 1 0 3.349949 -0.367857 2.234098 15 1 0 0.317002 0.614273 -0.481569 16 1 0 0.729289 -1.080866 -0.303478 17 1 0 -0.976723 -0.597633 -0.356378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510987 0.000000 3 C 2.558877 1.413370 0.000000 4 C 3.840175 2.442806 1.401313 0.000000 5 C 4.342517 2.832260 2.430798 1.393291 0.000000 6 C 3.819045 2.440758 2.789973 2.402763 1.394329 7 C 2.523131 1.398466 2.406623 2.774239 2.419861 8 H 2.708098 2.146695 3.393591 3.861613 3.400593 9 H 4.675522 3.417530 3.876731 3.391674 2.155594 10 H 5.428377 3.918353 3.414864 2.156339 1.086189 11 H 4.708513 3.422124 2.152216 1.088314 2.154675 12 C 3.021351 2.546439 1.489029 2.456875 3.754126 13 O 3.018078 3.045960 2.402752 3.483262 4.695720 14 H 4.008560 3.440134 2.197982 2.702888 4.081740 15 H 1.094660 2.159104 2.952595 4.233608 4.827498 16 H 1.095273 2.172796 2.821456 4.177070 4.881822 17 H 1.094257 2.155097 3.448323 4.594934 4.829422 6 7 8 9 10 6 C 0.000000 7 C 1.397008 0.000000 8 H 2.151220 1.087424 0.000000 9 H 1.086851 2.153139 2.469573 0.000000 10 H 2.159979 3.407592 4.300598 2.492639 0.000000 11 H 3.392458 3.862466 4.949843 4.296420 2.486299 12 C 4.271334 3.796195 4.684599 5.357798 4.610269 13 O 5.052660 4.376888 5.117763 6.118854 5.582476 14 H 4.843948 4.580738 5.530630 5.912044 4.771903 15 H 4.396455 3.177892 3.362739 5.255629 5.888440 16 H 4.530368 3.321693 3.574493 5.435721 5.952933 17 H 4.011161 2.616180 2.344699 4.673668 5.894902 11 12 13 14 15 11 H 0.000000 12 C 2.624894 0.000000 13 O 3.674986 1.215286 0.000000 14 H 2.463643 1.114038 2.019258 0.000000 15 H 5.013253 3.108056 2.704716 4.187863 0.000000 16 H 4.905783 2.895574 2.888255 3.716926 1.753623 17 H 5.554103 4.090707 4.102491 5.048114 1.777108 16 17 16 H 0.000000 17 H 1.773919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8676994 1.4728635 1.0024206 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0858077802 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.30D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000857 0.005472 0.003277 Rot= 0.999998 0.000103 0.000228 -0.001802 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.883317978 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123345 -0.000020515 0.000062218 2 6 0.000015080 -0.000092545 -0.000033638 3 6 -0.002133177 0.005948696 -0.003527139 4 6 0.000953311 -0.006234924 0.000974016 5 6 -0.000044972 0.000002555 0.000023984 6 6 -0.000003196 -0.000011272 -0.000008593 7 6 0.000005429 0.000002935 0.000047591 8 1 0.000007387 0.000004413 -0.000018496 9 1 0.000004374 0.000005603 -0.000009973 10 1 0.000034339 -0.000010061 0.000000825 11 1 -0.000021584 0.000024118 0.000025491 12 6 0.002784008 0.006965524 0.006995262 13 8 -0.001647494 -0.006488070 -0.004429387 14 1 0.000008648 -0.000105510 -0.000066279 15 1 -0.000022240 0.000014455 -0.000005651 16 1 -0.000033980 -0.000017905 0.000004338 17 1 -0.000029277 0.000012503 -0.000034568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995262 RMS 0.002270008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008696416 RMS 0.001298660 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.82D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.1905D+00 3.7454D-01 Trust test= 1.02D+00 RLast= 1.25D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.01302 0.01917 0.02004 0.02031 Eigenvalues --- 0.02180 0.02318 0.02420 0.02595 0.02797 Eigenvalues --- 0.04900 0.06137 0.06917 0.11904 0.14032 Eigenvalues --- 0.14175 0.15123 0.15558 0.15708 0.16020 Eigenvalues --- 0.16285 0.18606 0.20534 0.22188 0.22771 Eigenvalues --- 0.23356 0.27853 0.29875 0.32631 0.32911 Eigenvalues --- 0.33690 0.33871 0.34207 0.35204 0.35248 Eigenvalues --- 0.35307 0.35509 0.37298 0.42325 0.44963 Eigenvalues --- 0.47784 0.48751 0.50982 0.874261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52206700D-06 EMin= 1.15166640D-03 Quartic linear search produced a step of 0.04488. Iteration 1 RMS(Cart)= 0.00316253 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85535 -0.00002 0.00004 -0.00001 0.00003 2.85538 R2 2.06861 0.00001 0.00000 -0.00012 -0.00012 2.06849 R3 2.06977 -0.00001 0.00003 0.00006 0.00009 2.06986 R4 2.06785 0.00004 -0.00001 0.00005 0.00003 2.06788 R5 2.67088 -0.00012 -0.00011 0.00010 -0.00001 2.67087 R6 2.64272 -0.00000 -0.00001 0.00000 -0.00000 2.64271 R7 2.64810 -0.00005 -0.00008 -0.00000 -0.00008 2.64802 R8 2.81386 0.00001 0.00021 0.00002 0.00023 2.81409 R9 2.63294 0.00002 0.00004 0.00002 0.00006 2.63300 R10 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05661 R11 2.63490 0.00007 0.00002 -0.00007 -0.00005 2.63485 R12 2.05260 -0.00000 0.00000 -0.00001 -0.00000 2.05259 R13 2.63996 0.00006 0.00004 -0.00003 0.00001 2.63997 R14 2.05385 -0.00001 -0.00000 -0.00002 -0.00002 2.05383 R15 2.05493 0.00000 0.00000 -0.00001 -0.00001 2.05493 R16 2.29656 -0.00006 -0.00006 -0.00004 -0.00010 2.29646 R17 2.10523 0.00001 -0.00000 -0.00002 -0.00002 2.10520 A1 1.93566 -0.00000 -0.00003 0.00015 0.00012 1.93577 A2 1.95426 0.00000 -0.00002 -0.00017 -0.00019 1.95407 A3 1.93049 0.00002 0.00006 -0.00011 -0.00005 1.93044 A4 1.85714 0.00002 0.00009 0.00023 0.00031 1.85746 A5 1.89468 -0.00003 -0.00000 0.00013 0.00013 1.89481 A6 1.88893 -0.00002 -0.00009 -0.00022 -0.00031 1.88862 A7 2.13035 0.00002 -0.00008 0.00010 0.00001 2.13036 A8 2.09832 0.00012 0.00012 -0.00004 0.00008 2.09840 A9 2.05452 -0.00014 -0.00004 -0.00006 -0.00010 2.05443 A10 2.10183 0.00030 0.00019 -0.00008 0.00011 2.10193 A11 2.14028 -0.00015 -0.00010 -0.00030 -0.00040 2.13987 A12 2.03151 0.00015 -0.00002 0.00078 0.00076 2.03227 A13 2.10966 -0.00015 -0.00014 0.00013 -0.00002 2.10965 A14 2.07889 0.00011 0.00010 0.00009 0.00019 2.07908 A15 2.09462 0.00004 0.00004 -0.00021 -0.00017 2.09445 A16 2.07817 -0.00002 0.00003 -0.00004 -0.00000 2.07817 A17 2.10026 -0.00002 -0.00002 -0.00007 -0.00009 2.10018 A18 2.10474 0.00005 -0.00001 0.00010 0.00009 2.10483 A19 2.09797 0.00005 0.00001 -0.00005 -0.00004 2.09794 A20 2.09659 -0.00002 -0.00001 0.00004 0.00002 2.09661 A21 2.08862 -0.00003 -0.00000 0.00001 0.00001 2.08863 A22 2.12309 0.00000 -0.00004 0.00014 0.00010 2.12319 A23 2.07528 -0.00002 0.00003 -0.00012 -0.00009 2.07518 A24 2.08473 0.00002 0.00002 -0.00002 -0.00000 2.08472 A25 2.18274 0.00015 -0.00004 -0.00034 -0.00042 2.18232 A26 1.99742 0.00035 0.00034 0.00026 0.00055 1.99797 A27 2.09675 0.00030 0.00019 0.00007 0.00022 2.09697 D1 -1.24040 0.00003 0.00030 0.00833 0.00863 -1.23177 D2 1.90225 -0.00004 0.00026 0.00823 0.00848 1.91073 D3 0.83120 0.00006 0.00038 0.00860 0.00898 0.84018 D4 -2.30934 -0.00002 0.00033 0.00850 0.00884 -2.30050 D5 2.93958 0.00006 0.00029 0.00814 0.00842 2.94800 D6 -0.20096 -0.00002 0.00024 0.00803 0.00828 -0.19268 D7 3.09332 0.00100 0.00027 0.00110 0.00137 3.09469 D8 0.10536 -0.00141 -0.00029 -0.00216 -0.00245 0.10291 D9 -0.04931 0.00107 0.00031 0.00120 0.00151 -0.04780 D10 -3.03727 -0.00134 -0.00024 -0.00206 -0.00230 -3.03957 D11 -3.09692 -0.00037 -0.00003 -0.00083 -0.00087 -3.09778 D12 0.03039 -0.00020 -0.00001 -0.00066 -0.00066 0.02973 D13 0.04569 -0.00044 -0.00008 -0.00093 -0.00101 0.04468 D14 -3.11019 -0.00028 -0.00005 -0.00075 -0.00080 -3.11099 D15 0.02032 -0.00108 -0.00037 -0.00079 -0.00115 0.01917 D16 -3.12548 -0.00092 -0.00035 -0.00040 -0.00076 -3.12623 D17 3.01753 0.00116 0.00014 0.00220 0.00234 3.01987 D18 -0.12827 0.00132 0.00015 0.00258 0.00274 -0.12553 D19 0.68990 -0.00636 0.00055 0.00308 0.00362 0.69352 D20 -2.57233 0.00127 0.00410 0.00296 0.00707 -2.56526 D21 -2.30384 -0.00870 0.00000 0.00000 0.00000 -2.30384 D22 0.71712 -0.00107 0.00355 -0.00011 0.00344 0.72056 D23 0.01408 0.00042 0.00017 0.00006 0.00023 0.01431 D24 -3.13373 0.00029 0.00013 0.00011 0.00024 -3.13349 D25 -3.12327 0.00025 0.00016 -0.00033 -0.00017 -3.12343 D26 0.01211 0.00012 0.00012 -0.00028 -0.00016 0.01194 D27 -0.01818 0.00023 0.00007 0.00022 0.00028 -0.01790 D28 3.12449 -0.00006 -0.00007 0.00034 0.00028 3.12477 D29 3.12965 0.00036 0.00011 0.00017 0.00028 3.12993 D30 -0.01086 0.00007 -0.00002 0.00030 0.00028 -0.01059 D31 -0.01242 -0.00021 -0.00011 0.00024 0.00012 -0.01230 D32 -3.13965 -0.00038 -0.00014 0.00006 -0.00009 -3.13974 D33 3.12809 0.00008 0.00002 0.00011 0.00013 3.12822 D34 0.00086 -0.00009 -0.00001 -0.00007 -0.00008 0.00078 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014105 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-1.196041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014180 -0.314325 0.012773 2 6 0 -0.006327 -0.143732 1.513975 3 6 0 1.180407 -0.014223 2.270605 4 6 0 1.120271 0.198577 3.654317 5 6 0 -0.104668 0.264100 4.315061 6 6 0 -1.279292 0.097389 3.582565 7 6 0 -1.223239 -0.110535 2.202250 8 1 0 -2.147044 -0.237334 1.642794 9 1 0 -2.243502 0.129625 4.083051 10 1 0 -0.141249 0.436909 5.386788 11 1 0 2.047073 0.309663 4.213892 12 6 0 2.525745 0.092647 1.641152 13 8 0 2.777319 0.727766 0.636103 14 1 0 3.349395 -0.370800 2.230957 15 1 0 0.324466 0.611739 -0.481467 16 1 0 0.724456 -1.086408 -0.302068 17 1 0 -0.977862 -0.591059 -0.356966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511003 0.000000 3 C 2.558897 1.413364 0.000000 4 C 3.840227 2.442838 1.401270 0.000000 5 C 4.342623 2.832327 2.430778 1.393324 0.000000 6 C 3.819161 2.440829 2.789950 2.402768 1.394305 7 C 2.523201 1.398464 2.406546 2.774182 2.419818 8 H 2.708097 2.146632 3.393503 3.861553 3.400551 9 H 4.675615 3.417576 3.876700 3.391686 2.155579 10 H 5.428494 3.918421 3.414805 2.156314 1.086186 11 H 4.708653 3.422217 2.152296 1.088314 2.154600 12 C 3.020795 2.546259 1.489150 2.457522 3.754765 13 O 3.018183 3.046121 2.402556 3.483599 4.696335 14 H 4.005894 3.438966 2.198460 2.705390 4.083765 15 H 1.094598 2.159155 2.949300 4.231869 4.828218 16 H 1.095322 2.172716 2.824202 4.178616 4.881516 17 H 1.094275 2.155088 3.448912 4.595223 4.829244 6 7 8 9 10 6 C 0.000000 7 C 1.397012 0.000000 8 H 2.151219 1.087422 0.000000 9 H 1.086842 2.153143 2.469578 0.000000 10 H 2.160009 3.407591 4.300617 2.492713 0.000000 11 H 3.392394 3.862410 4.949785 4.296343 2.486087 12 C 4.271700 3.796182 4.684427 5.358167 4.610983 13 O 5.053228 4.377218 5.118027 6.119466 5.583158 14 H 4.844666 4.580125 5.529430 5.912797 4.774543 15 H 4.399200 3.181102 3.367755 5.259441 5.889302 16 H 4.528439 3.319255 3.570565 5.432935 5.952565 17 H 4.010576 2.615473 2.343320 4.672791 5.894688 11 12 13 14 15 11 H 0.000000 12 C 2.625875 0.000000 13 O 3.675411 1.215232 0.000000 14 H 2.468017 1.114025 2.019326 0.000000 15 H 5.010492 3.101708 2.697946 4.180050 0.000000 16 H 4.908383 2.900158 2.895797 3.717339 1.753818 17 H 5.554662 4.090867 4.102057 5.046881 1.777156 16 17 16 H 0.000000 17 H 1.773773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8682996 1.4725399 1.0023242 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0801353718 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000021 0.000442 0.000165 Rot= 1.000000 0.000008 -0.000004 -0.000256 Ang= 0.03 deg. 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) = -384.883319388 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067276 -0.000006896 0.000058788 2 6 -0.000007791 0.000025601 -0.000009828 3 6 -0.002063112 0.005748444 -0.003466209 4 6 0.000949381 -0.006148770 0.000968056 5 6 -0.000028486 0.000007584 0.000010599 6 6 -0.000002672 -0.000004146 -0.000010364 7 6 -0.000006409 -0.000010207 0.000036649 8 1 0.000003648 -0.000001559 -0.000013315 9 1 -0.000001062 0.000001879 -0.000008152 10 1 0.000026583 -0.000008014 0.000002088 11 1 -0.000011040 0.000012487 0.000010580 12 6 0.002659557 0.006740155 0.006859917 13 8 -0.001565628 -0.006357330 -0.004408951 14 1 0.000015397 0.000004324 0.000005330 15 1 -0.000014913 0.000005552 -0.000009132 16 1 -0.000009875 -0.000013712 -0.000002205 17 1 -0.000010854 0.000004609 -0.000023852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859917 RMS 0.002217767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008547235 RMS 0.001275883 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 39 out of 61 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 DE= -1.41D-06 DEPred=-1.20D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.1905D+00 7.0683D-02 Trust test= 1.18D+00 RLast= 2.36D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00103 0.01268 0.01835 0.02010 0.02031 Eigenvalues --- 0.02182 0.02320 0.02420 0.02595 0.02796 Eigenvalues --- 0.05186 0.06140 0.06890 0.11890 0.13876 Eigenvalues --- 0.14143 0.15085 0.15576 0.15706 0.16056 Eigenvalues --- 0.16246 0.18611 0.20558 0.22198 0.22812 Eigenvalues --- 0.23357 0.27680 0.29873 0.32555 0.32927 Eigenvalues --- 0.33646 0.33819 0.34145 0.35204 0.35240 Eigenvalues --- 0.35300 0.35500 0.37142 0.42307 0.44846 Eigenvalues --- 0.47794 0.48730 0.50444 0.874641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.00448269D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32930 -0.32930 Iteration 1 RMS(Cart)= 0.00118509 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85538 -0.00002 0.00001 -0.00007 -0.00006 2.85533 R2 2.06849 0.00000 -0.00004 0.00001 -0.00003 2.06846 R3 2.06986 0.00000 0.00003 0.00002 0.00005 2.06991 R4 2.06788 0.00002 0.00001 0.00003 0.00004 2.06792 R5 2.67087 -0.00011 -0.00000 -0.00001 -0.00001 2.67086 R6 2.64271 0.00000 -0.00000 -0.00000 -0.00000 2.64271 R7 2.64802 -0.00007 -0.00003 -0.00001 -0.00004 2.64798 R8 2.81409 -0.00001 0.00007 -0.00005 0.00002 2.81411 R9 2.63300 0.00001 0.00002 0.00002 0.00004 2.63304 R10 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 R11 2.63485 0.00008 -0.00002 0.00002 0.00001 2.63486 R12 2.05259 -0.00000 -0.00000 0.00000 0.00000 2.05259 R13 2.63997 0.00005 0.00000 -0.00001 -0.00001 2.63996 R14 2.05383 -0.00000 -0.00001 -0.00000 -0.00001 2.05383 R15 2.05493 0.00000 -0.00000 0.00001 0.00001 2.05494 R16 2.29646 -0.00000 -0.00003 0.00003 0.00000 2.29646 R17 2.10520 0.00001 -0.00001 0.00004 0.00003 2.10523 A1 1.93577 0.00001 0.00004 0.00007 0.00011 1.93589 A2 1.95407 0.00000 -0.00006 -0.00002 -0.00008 1.95400 A3 1.93044 0.00002 -0.00002 0.00009 0.00007 1.93052 A4 1.85746 0.00001 0.00010 0.00003 0.00014 1.85759 A5 1.89481 -0.00002 0.00004 -0.00012 -0.00008 1.89474 A6 1.88862 -0.00001 -0.00010 -0.00007 -0.00018 1.88844 A7 2.13036 0.00002 0.00000 -0.00018 -0.00017 2.13019 A8 2.09840 0.00011 0.00003 0.00012 0.00015 2.09855 A9 2.05443 -0.00013 -0.00003 0.00006 0.00003 2.05445 A10 2.10193 0.00029 0.00003 -0.00006 -0.00003 2.10190 A11 2.13987 -0.00006 -0.00013 0.00002 -0.00012 2.13976 A12 2.03227 0.00006 0.00025 -0.00002 0.00023 2.03251 A13 2.10965 -0.00015 -0.00001 0.00002 0.00002 2.10967 A14 2.07908 0.00009 0.00006 0.00004 0.00010 2.07918 A15 2.09445 0.00006 -0.00006 -0.00007 -0.00012 2.09433 A16 2.07817 -0.00002 -0.00000 0.00001 0.00001 2.07817 A17 2.10018 -0.00002 -0.00003 -0.00014 -0.00017 2.10001 A18 2.10483 0.00003 0.00003 0.00013 0.00016 2.10499 A19 2.09794 0.00005 -0.00001 -0.00002 -0.00004 2.09790 A20 2.09661 -0.00002 0.00001 0.00006 0.00007 2.09668 A21 2.08863 -0.00003 0.00000 -0.00004 -0.00003 2.08860 A22 2.12319 -0.00001 0.00003 -0.00002 0.00002 2.12321 A23 2.07518 -0.00001 -0.00003 -0.00005 -0.00009 2.07510 A24 2.08472 0.00002 -0.00000 0.00007 0.00007 2.08479 A25 2.18232 0.00023 -0.00014 0.00013 -0.00001 2.18232 A26 1.99797 0.00027 0.00018 -0.00011 0.00007 1.99804 A27 2.09697 0.00025 0.00007 -0.00013 -0.00006 2.09691 D1 -1.23177 0.00003 0.00284 0.00011 0.00295 -1.22882 D2 1.91073 -0.00004 0.00279 0.00061 0.00341 1.91414 D3 0.84018 0.00004 0.00296 0.00019 0.00315 0.84332 D4 -2.30050 -0.00002 0.00291 0.00069 0.00360 -2.29690 D5 2.94800 0.00004 0.00277 0.00015 0.00292 2.95092 D6 -0.19268 -0.00003 0.00273 0.00065 0.00338 -0.18930 D7 3.09469 0.00097 0.00045 0.00019 0.00064 3.09533 D8 0.10291 -0.00137 -0.00081 0.00070 -0.00011 0.10281 D9 -0.04780 0.00104 0.00050 -0.00030 0.00020 -0.04760 D10 -3.03957 -0.00131 -0.00076 0.00020 -0.00055 -3.04012 D11 -3.09778 -0.00035 -0.00029 -0.00027 -0.00055 -3.09834 D12 0.02973 -0.00020 -0.00022 -0.00029 -0.00050 0.02922 D13 0.04468 -0.00042 -0.00033 0.00022 -0.00011 0.04457 D14 -3.11099 -0.00026 -0.00026 0.00020 -0.00007 -3.11106 D15 0.01917 -0.00106 -0.00038 0.00022 -0.00016 0.01901 D16 -3.12623 -0.00090 -0.00025 0.00026 0.00001 -3.12622 D17 3.01987 0.00114 0.00077 -0.00025 0.00052 3.02039 D18 -0.12553 0.00130 0.00090 -0.00021 0.00069 -0.12484 D19 0.69352 -0.00627 0.00119 -0.00050 0.00070 0.69423 D20 -2.56526 0.00112 0.00233 -0.00156 0.00076 -2.56450 D21 -2.30384 -0.00855 0.00000 0.00000 -0.00000 -2.30384 D22 0.72056 -0.00116 0.00113 -0.00107 0.00006 0.72062 D23 0.01431 0.00042 0.00008 -0.00005 0.00002 0.01434 D24 -3.13349 0.00028 0.00008 -0.00015 -0.00007 -3.13357 D25 -3.12343 0.00025 -0.00005 -0.00009 -0.00015 -3.12358 D26 0.01194 0.00012 -0.00005 -0.00019 -0.00025 0.01170 D27 -0.01790 0.00022 0.00009 -0.00003 0.00006 -0.01784 D28 3.12477 -0.00007 0.00009 -0.00003 0.00006 3.12483 D29 3.12993 0.00035 0.00009 0.00007 0.00016 3.13009 D30 -0.01059 0.00006 0.00009 0.00007 0.00016 -0.01043 D31 -0.01230 -0.00021 0.00004 -0.00005 -0.00001 -0.01232 D32 -3.13974 -0.00037 -0.00003 -0.00003 -0.00006 -3.13980 D33 3.12822 0.00007 0.00004 -0.00006 -0.00002 3.12820 D34 0.00078 -0.00008 -0.00003 -0.00004 -0.00006 0.00072 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005700 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-9.015029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014365 -0.314425 0.012891 2 6 0 -0.006384 -0.143385 1.514009 3 6 0 1.180351 -0.013536 2.270568 4 6 0 1.120199 0.198912 3.654312 5 6 0 -0.104742 0.263934 4.315143 6 6 0 -1.279364 0.097038 3.582680 7 6 0 -1.223279 -0.110639 2.202333 8 1 0 -2.147023 -0.237653 1.642814 9 1 0 -2.243586 0.128932 4.083156 10 1 0 -0.141132 0.436416 5.386930 11 1 0 2.046922 0.310302 4.213954 12 6 0 2.525612 0.093118 1.640889 13 8 0 2.777164 0.728400 0.635937 14 1 0 3.349299 -0.370721 2.230363 15 1 0 0.327483 0.610561 -0.481542 16 1 0 0.722506 -1.088760 -0.301320 17 1 0 -0.978259 -0.588494 -0.357335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510973 0.000000 3 C 2.558742 1.413358 0.000000 4 C 3.840095 2.442797 1.401250 0.000000 5 C 4.342586 2.832302 2.430790 1.393344 0.000000 6 C 3.819218 2.440836 2.789993 2.402793 1.394307 7 C 2.523281 1.398462 2.406558 2.774159 2.419793 8 H 2.708161 2.146581 3.393481 3.861535 3.400565 9 H 4.675677 3.417564 3.876740 3.391733 2.155620 10 H 5.428465 3.918398 3.414745 2.156230 1.086186 11 H 4.708557 3.422222 2.152340 1.088312 2.154542 12 C 3.020402 2.546181 1.489161 2.457692 3.754941 13 O 3.018067 3.046172 2.402561 3.483745 4.696559 14 H 4.005263 3.438816 2.198530 2.705735 4.084054 15 H 1.094581 2.159196 2.948049 4.231211 4.828578 16 H 1.095348 2.172656 2.824948 4.178909 4.881173 17 H 1.094296 2.155132 3.449065 4.595307 4.829257 6 7 8 9 10 6 C 0.000000 7 C 1.397009 0.000000 8 H 2.151262 1.087426 0.000000 9 H 1.086838 2.153117 2.469610 0.000000 10 H 2.160108 3.407634 4.300741 2.492928 0.000000 11 H 3.392370 3.862387 4.949767 4.296332 2.485831 12 C 4.271816 3.796172 4.684328 5.358283 4.611095 13 O 5.053448 4.377343 5.118073 6.119690 5.583336 14 H 4.844800 4.580054 5.529238 5.912940 4.774777 15 H 4.400405 3.182480 3.369797 5.261067 5.889728 16 H 4.527588 3.318295 3.569066 5.431768 5.952161 17 H 4.010529 2.615393 2.343010 4.672656 5.894727 11 12 13 14 15 11 H 0.000000 12 C 2.626210 0.000000 13 O 3.675631 1.215232 0.000000 14 H 2.468727 1.114040 2.019306 0.000000 15 H 5.009423 3.099070 2.695104 4.177166 0.000000 16 H 4.909089 2.901758 2.898645 3.718203 1.753915 17 H 5.554840 4.090795 4.101707 5.046916 1.777111 16 17 16 H 0.000000 17 H 1.773698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8686384 1.4724198 1.0023051 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.0801672387 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000159 0.000199 0.000010 Rot= 1.000000 -0.000008 -0.000013 -0.000074 Ang= -0.01 deg. 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) = -384.883319496 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018009 0.000003868 0.000017387 2 6 -0.000004739 0.000011626 0.000002981 3 6 -0.002064394 0.005704685 -0.003462998 4 6 0.000947752 -0.006121302 0.000975576 5 6 -0.000013375 0.000003370 0.000000127 6 6 0.000003011 -0.000000288 -0.000001720 7 6 -0.000003910 -0.000004529 0.000009066 8 1 0.000002267 -0.000000147 -0.000003702 9 1 -0.000000207 0.000000216 -0.000001905 10 1 0.000008212 -0.000003338 0.000000249 11 1 -0.000003683 0.000003200 0.000002931 12 6 0.002678288 0.006756170 0.006874110 13 8 -0.001562907 -0.006354467 -0.004406345 14 1 0.000004225 0.000006323 0.000005576 15 1 -0.000004797 -0.000000268 -0.000002969 16 1 -0.000001407 -0.000005282 -0.000000845 17 1 -0.000002345 0.000000163 -0.000007519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006874110 RMS 0.002215939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008537629 RMS 0.001274358 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 39 out of 61 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= -1.08D-07 DEPred=-9.02D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.17D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00096 0.01329 0.01778 0.02009 0.02030 Eigenvalues --- 0.02179 0.02319 0.02422 0.02595 0.02797 Eigenvalues --- 0.04881 0.06144 0.06787 0.11843 0.13444 Eigenvalues --- 0.14120 0.14911 0.15552 0.15677 0.15908 Eigenvalues --- 0.16223 0.18713 0.20512 0.22171 0.22817 Eigenvalues --- 0.23411 0.27434 0.29857 0.32333 0.32932 Eigenvalues --- 0.33583 0.33758 0.34082 0.35204 0.35232 Eigenvalues --- 0.35291 0.35495 0.36975 0.42292 0.44723 Eigenvalues --- 0.47800 0.48570 0.49535 0.874761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.33768247D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40018 -0.46398 0.06380 Iteration 1 RMS(Cart)= 0.00029208 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85533 -0.00001 -0.00002 -0.00000 -0.00002 2.85530 R2 2.06846 -0.00000 -0.00001 -0.00001 -0.00001 2.06845 R3 2.06991 0.00000 0.00001 0.00001 0.00002 2.06993 R4 2.06792 0.00000 0.00001 0.00000 0.00002 2.06794 R5 2.67086 -0.00008 -0.00000 -0.00000 -0.00001 2.67085 R6 2.64271 -0.00000 -0.00000 -0.00000 -0.00001 2.64270 R7 2.64798 -0.00007 -0.00001 -0.00000 -0.00001 2.64797 R8 2.81411 -0.00001 -0.00001 -0.00001 -0.00001 2.81409 R9 2.63304 0.00001 0.00001 0.00001 0.00002 2.63305 R10 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 R11 2.63486 0.00007 0.00001 -0.00001 -0.00001 2.63485 R12 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R13 2.63996 0.00006 -0.00000 -0.00000 -0.00000 2.63996 R14 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R15 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R16 2.29646 -0.00000 0.00001 -0.00001 0.00000 2.29646 R17 2.10523 0.00000 0.00001 -0.00000 0.00001 2.10524 A1 1.93589 0.00000 0.00004 0.00002 0.00006 1.93595 A2 1.95400 -0.00000 -0.00002 -0.00001 -0.00003 1.95396 A3 1.93052 0.00001 0.00003 0.00001 0.00004 1.93056 A4 1.85759 0.00000 0.00003 0.00000 0.00004 1.85763 A5 1.89474 -0.00001 -0.00004 -0.00000 -0.00004 1.89470 A6 1.88844 -0.00000 -0.00005 -0.00002 -0.00007 1.88837 A7 2.13019 0.00005 -0.00007 -0.00001 -0.00008 2.13010 A8 2.09855 0.00008 0.00005 0.00000 0.00006 2.09860 A9 2.05445 -0.00014 0.00002 0.00001 0.00003 2.05448 A10 2.10190 0.00029 -0.00002 -0.00001 -0.00003 2.10188 A11 2.13976 -0.00002 -0.00002 0.00002 -0.00001 2.13975 A12 2.03251 0.00002 0.00005 -0.00001 0.00004 2.03255 A13 2.10967 -0.00015 0.00001 -0.00000 0.00001 2.10967 A14 2.07918 0.00008 0.00003 0.00001 0.00004 2.07923 A15 2.09433 0.00007 -0.00004 -0.00001 -0.00005 2.09428 A16 2.07817 -0.00002 0.00000 0.00001 0.00001 2.07818 A17 2.10001 0.00000 -0.00006 -0.00001 -0.00008 2.09993 A18 2.10499 0.00001 0.00006 0.00001 0.00006 2.10505 A19 2.09790 0.00005 -0.00001 -0.00000 -0.00001 2.09789 A20 2.09668 -0.00002 0.00003 -0.00000 0.00002 2.09671 A21 2.08860 -0.00003 -0.00001 0.00000 -0.00001 2.08859 A22 2.12321 -0.00001 0.00000 -0.00001 -0.00000 2.12321 A23 2.07510 -0.00000 -0.00003 -0.00000 -0.00003 2.07507 A24 2.08479 0.00001 0.00003 0.00001 0.00004 2.08483 A25 2.18232 0.00024 0.00002 -0.00003 -0.00000 2.18231 A26 1.99804 0.00025 -0.00001 0.00001 -0.00000 1.99804 A27 2.09691 0.00025 -0.00004 0.00002 -0.00002 2.09690 D1 -1.22882 0.00003 0.00063 -0.00000 0.00063 -1.22819 D2 1.91414 -0.00004 0.00082 -0.00000 0.00082 1.91496 D3 0.84332 0.00004 0.00069 0.00001 0.00069 0.84402 D4 -2.29690 -0.00003 0.00088 0.00001 0.00089 -2.29601 D5 2.95092 0.00004 0.00063 -0.00002 0.00061 2.95153 D6 -0.18930 -0.00004 0.00082 -0.00002 0.00081 -0.18850 D7 3.09533 0.00096 0.00017 0.00003 0.00020 3.09553 D8 0.10281 -0.00137 0.00011 0.00001 0.00013 0.10293 D9 -0.04760 0.00103 -0.00002 0.00003 0.00001 -0.04759 D10 -3.04012 -0.00130 -0.00007 0.00001 -0.00006 -3.04019 D11 -3.09834 -0.00035 -0.00017 -0.00001 -0.00017 -3.09851 D12 0.02922 -0.00019 -0.00016 -0.00002 -0.00018 0.02904 D13 0.04457 -0.00042 0.00002 -0.00001 0.00001 0.04458 D14 -3.11106 -0.00026 0.00002 -0.00002 0.00001 -3.11106 D15 0.01901 -0.00106 0.00001 -0.00003 -0.00002 0.01899 D16 -3.12622 -0.00090 0.00005 -0.00002 0.00004 -3.12618 D17 3.02039 0.00113 0.00006 -0.00001 0.00004 3.02044 D18 -0.12484 0.00129 0.00010 0.00000 0.00010 -0.12473 D19 0.69423 -0.00627 0.00005 0.00001 0.00006 0.69429 D20 -2.56450 0.00111 -0.00014 0.00001 -0.00014 -2.56464 D21 -2.30384 -0.00854 -0.00000 0.00000 -0.00000 -2.30384 D22 0.72062 -0.00115 -0.00020 -0.00001 -0.00020 0.72042 D23 0.01434 0.00042 -0.00001 0.00002 0.00001 0.01435 D24 -3.13357 0.00028 -0.00004 -0.00001 -0.00006 -3.13363 D25 -3.12358 0.00026 -0.00005 -0.00000 -0.00005 -3.12363 D26 0.01170 0.00012 -0.00009 -0.00003 -0.00012 0.01158 D27 -0.01784 0.00022 0.00001 0.00001 0.00001 -0.01783 D28 3.12483 -0.00007 0.00001 -0.00001 0.00000 3.12484 D29 3.13009 0.00035 0.00005 0.00003 0.00008 3.13017 D30 -0.01043 0.00006 0.00005 0.00002 0.00007 -0.01036 D31 -0.01232 -0.00021 -0.00001 -0.00001 -0.00002 -0.01234 D32 -3.13980 -0.00037 -0.00002 0.00000 -0.00001 -3.13981 D33 3.12820 0.00007 -0.00001 0.00000 -0.00001 3.12819 D34 0.00072 -0.00008 -0.00002 0.00002 -0.00000 0.00072 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.176737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4134 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3985 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4012 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4892 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.397 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2152 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9181 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9557 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6104 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4323 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.5605 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1996 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0507 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.2378 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.7114 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4303 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.599 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.454 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8749 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.1285 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.9962 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.0706 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3216 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6068 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2008 -DE/DX = 0.0001 ! ! A20 A(5,6,9) 120.1311 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6681 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6511 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8944 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4496 -DE/DX = 0.0 ! ! A25 A(3,12,13) 125.0374 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 114.4793 -DE/DX = 0.0003 ! ! A27 A(13,12,14) 120.1444 -DE/DX = 0.0003 ! ! D1 D(15,1,2,3) -70.4062 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 109.6721 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 48.319 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -131.6027 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 169.0753 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -10.8463 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.3493 -DE/DX = 0.001 ! ! D8 D(1,2,3,12) 5.8903 -DE/DX = -0.0014 ! ! D9 D(7,2,3,4) -2.7272 -DE/DX = 0.001 ! ! D10 D(7,2,3,12) -174.1862 -DE/DX = -0.0013 ! ! D11 D(1,2,7,6) -177.5216 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 1.6743 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.5535 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.2506 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) 1.0894 -DE/DX = -0.0011 ! ! D16 D(2,3,4,11) -179.1191 -DE/DX = -0.0009 ! ! D17 D(12,3,4,5) 173.0558 -DE/DX = 0.0011 ! ! D18 D(12,3,4,11) -7.1527 -DE/DX = 0.0013 ! ! D19 D(2,3,12,13) 39.7763 -DE/DX = -0.0063 ! ! D20 D(2,3,12,14) -146.9349 -DE/DX = 0.0011 ! ! D21 D(4,3,12,13) -132.0001 -DE/DX = -0.0085 ! ! D22 D(4,3,12,14) 41.2887 -DE/DX = -0.0012 ! ! D23 D(3,4,5,6) 0.8216 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.5402 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -178.9681 -DE/DX = 0.0003 ! ! D26 D(11,4,5,10) 0.6701 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -1.022 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.0398 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.3408 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.5974 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.7057 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) -179.8972 -DE/DX = -0.0004 ! ! D33 D(9,6,7,2) 179.2328 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) 0.0413 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01128962 RMS(Int)= 0.00773351 Iteration 2 RMS(Cart)= 0.00024021 RMS(Int)= 0.00772911 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00772911 Iteration 1 RMS(Cart)= 0.00479810 RMS(Int)= 0.00328819 Iteration 2 RMS(Cart)= 0.00204304 RMS(Int)= 0.00366803 Iteration 3 RMS(Cart)= 0.00087017 RMS(Int)= 0.00402309 Iteration 4 RMS(Cart)= 0.00037069 RMS(Int)= 0.00419998 Iteration 5 RMS(Cart)= 0.00015793 RMS(Int)= 0.00427930 Iteration 6 RMS(Cart)= 0.00006729 RMS(Int)= 0.00431376 Iteration 7 RMS(Cart)= 0.00002867 RMS(Int)= 0.00432856 Iteration 8 RMS(Cart)= 0.00001222 RMS(Int)= 0.00433489 Iteration 9 RMS(Cart)= 0.00000520 RMS(Int)= 0.00433759 Iteration 10 RMS(Cart)= 0.00000222 RMS(Int)= 0.00433874 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00433923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009807 -0.323139 0.011666 2 6 0 -0.007577 -0.152844 1.512899 3 6 0 1.182407 -0.033875 2.267045 4 6 0 1.121724 0.192144 3.649074 5 6 0 -0.102175 0.266019 4.310894 6 6 0 -1.278103 0.100515 3.581134 7 6 0 -1.223869 -0.111408 2.201823 8 1 0 -2.148687 -0.233185 1.642913 9 1 0 -2.241733 0.140054 4.082205 10 1 0 -0.136438 0.445743 5.381561 11 1 0 2.048880 0.305558 4.207588 12 6 0 2.525371 0.082428 1.634186 13 8 0 2.784702 0.793548 0.683144 14 1 0 3.350344 -0.379086 2.223699 15 1 0 0.330503 0.599305 -0.482651 16 1 0 0.710631 -1.103594 -0.303852 17 1 0 -0.985655 -0.588184 -0.357545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510961 0.000000 3 C 2.558397 1.413844 0.000000 4 C 3.838309 2.440816 1.401703 0.000000 5 C 4.340853 2.830754 2.432572 1.393338 0.000000 6 C 3.818284 2.440497 2.792670 2.402536 1.393825 7 C 2.522612 1.398463 2.408409 2.772812 2.418435 8 H 2.707057 2.146558 3.394916 3.860204 3.399343 9 H 4.674748 3.417393 3.879407 3.391631 2.155429 10 H 5.426632 3.916817 3.416079 2.156106 1.086187 11 H 4.707318 3.420600 2.152138 1.088310 2.153898 12 C 3.020781 2.546742 1.489157 2.458056 3.755326 13 O 3.065602 3.062838 2.400149 3.453103 4.666146 14 H 4.006919 3.439775 2.195677 2.706427 4.085637 15 H 1.094576 2.159223 2.947454 4.226460 4.824558 16 H 1.095361 2.172633 2.824249 4.180139 4.881841 17 H 1.094308 2.155160 3.449090 4.593795 4.827475 6 7 8 9 10 6 C 0.000000 7 C 1.396550 0.000000 8 H 2.150807 1.087427 0.000000 9 H 1.086839 2.152932 2.469435 0.000000 10 H 2.159657 3.406414 4.299718 2.492797 0.000000 11 H 3.391652 3.861068 4.948472 4.295635 2.484649 12 C 4.272862 3.796918 4.684710 5.359235 4.610862 13 O 5.038355 4.381093 5.129685 6.102927 5.543388 14 H 4.847181 4.582091 5.531540 5.915647 4.775990 15 H 4.398949 3.182386 3.370081 5.259773 5.884777 16 H 4.527478 3.317399 3.566961 5.431447 5.953310 17 H 4.009117 2.614273 2.341047 4.671128 5.893005 11 12 13 14 15 11 H 0.000000 12 C 2.626638 0.000000 13 O 3.633356 1.215494 0.000000 14 H 2.469486 1.114046 2.017010 0.000000 15 H 5.003744 3.092832 2.723949 4.171452 0.000000 16 H 4.912201 2.907907 2.979107 3.725789 1.753947 17 H 5.554063 4.091946 4.148229 5.050487 1.777091 16 17 16 H 0.000000 17 H 1.773673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8375445 1.4776086 1.0053223 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9842451842 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.33D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.010496 0.016486 0.003445 Rot= 0.999996 -0.001868 0.001011 -0.002098 Ang= -0.34 deg. 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) = -384.881421377 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282227 -0.000141304 0.000071206 2 6 0.000338003 -0.000622282 0.000458895 3 6 -0.005863609 0.005390980 -0.005011123 4 6 0.002369535 -0.006951438 0.000637145 5 6 -0.000071344 0.000105896 -0.000124292 6 6 -0.000239845 0.000120497 0.000181977 7 6 0.000025256 0.000076349 -0.000335319 8 1 -0.000001596 0.000009555 -0.000026784 9 1 0.000006425 -0.000061115 0.000007066 10 1 0.000107374 0.000015922 -0.000021105 11 1 0.000018482 -0.000109791 0.000118610 12 6 0.005505015 0.014045963 0.013044698 13 8 -0.002557492 -0.008990907 -0.006914942 14 1 -0.000020999 -0.002881900 -0.001932328 15 1 -0.000015893 0.000221142 0.000034717 16 1 -0.000031104 -0.000235291 -0.000039844 17 1 0.000149567 0.000007725 -0.000148576 ------------------------------------------------------------------- Cartesian Forces: Max 0.014045963 RMS 0.003675994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012295108 RMS 0.001940098 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00096 0.01336 0.01778 0.02009 0.02031 Eigenvalues --- 0.02179 0.02320 0.02422 0.02595 0.02797 Eigenvalues --- 0.04925 0.06145 0.06787 0.11843 0.13441 Eigenvalues --- 0.14120 0.14909 0.15552 0.15676 0.15908 Eigenvalues --- 0.16222 0.18699 0.20481 0.22164 0.22802 Eigenvalues --- 0.23393 0.27417 0.29855 0.32335 0.32930 Eigenvalues --- 0.33583 0.33757 0.34082 0.35204 0.35232 Eigenvalues --- 0.35291 0.35495 0.36957 0.42280 0.44710 Eigenvalues --- 0.47800 0.48565 0.49521 0.874751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.82405073D-04 EMin= 9.64061203D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01916795 RMS(Int)= 0.00076384 Iteration 2 RMS(Cart)= 0.00071246 RMS(Int)= 0.00018432 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00018432 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85530 0.00010 0.00000 0.00052 0.00052 2.85582 R2 2.06845 0.00017 0.00000 0.00001 0.00001 2.06846 R3 2.06993 0.00016 0.00000 0.00092 0.00092 2.07085 R4 2.06794 -0.00009 0.00000 -0.00008 -0.00008 2.06786 R5 2.67178 -0.00098 0.00000 -0.00286 -0.00286 2.66892 R6 2.64271 -0.00014 0.00000 -0.00021 -0.00021 2.64250 R7 2.64884 -0.00085 0.00000 -0.00201 -0.00201 2.64683 R8 2.81410 0.00103 0.00000 0.00505 0.00505 2.81915 R9 2.63303 0.00016 0.00000 0.00109 0.00109 2.63412 R10 2.05661 0.00007 0.00000 -0.00005 -0.00005 2.05655 R11 2.63395 0.00049 0.00000 0.00045 0.00045 2.63440 R12 2.05260 -0.00002 0.00000 0.00002 0.00002 2.05262 R13 2.63910 0.00044 0.00000 0.00082 0.00082 2.63991 R14 2.05383 -0.00000 0.00000 -0.00005 -0.00005 2.05378 R15 2.05494 0.00001 0.00000 0.00001 0.00001 2.05495 R16 2.29695 -0.00040 0.00000 -0.00146 -0.00146 2.29549 R17 2.10524 0.00016 0.00000 0.00014 0.00014 2.10538 A1 1.93594 -0.00021 0.00000 0.00017 0.00017 1.93611 A2 1.95396 0.00000 0.00000 -0.00095 -0.00095 1.95302 A3 1.93056 0.00028 0.00000 0.00203 0.00203 1.93258 A4 1.85763 0.00015 0.00000 0.00255 0.00255 1.86019 A5 1.89470 -0.00006 0.00000 -0.00094 -0.00094 1.89376 A6 1.88837 -0.00016 0.00000 -0.00294 -0.00294 1.88543 A7 2.12912 -0.00060 0.00000 -0.00347 -0.00347 2.12565 A8 2.09764 0.00079 0.00000 0.00384 0.00384 2.10147 A9 2.05642 -0.00019 0.00000 -0.00037 -0.00037 2.05606 A10 2.09791 0.00128 0.00000 0.00397 0.00394 2.10186 A11 2.13996 -0.00033 0.00000 -0.00187 -0.00190 2.13806 A12 2.03249 -0.00057 0.00000 0.00009 0.00006 2.03255 A13 2.11169 -0.00078 0.00000 -0.00325 -0.00324 2.10844 A14 2.07820 0.00047 0.00000 0.00296 0.00296 2.08117 A15 2.09328 0.00031 0.00000 0.00028 0.00028 2.09357 A16 2.07841 0.00008 0.00000 0.00101 0.00101 2.07942 A17 2.09981 -0.00015 0.00000 -0.00163 -0.00162 2.09819 A18 2.10496 0.00007 0.00000 0.00060 0.00060 2.10556 A19 2.09712 -0.00000 0.00000 0.00007 0.00007 2.09719 A20 2.09708 0.00000 0.00000 0.00007 0.00007 2.09715 A21 2.08897 0.00000 0.00000 -0.00013 -0.00013 2.08885 A22 2.12330 -0.00034 0.00000 -0.00114 -0.00114 2.12216 A23 2.07506 0.00014 0.00000 0.00017 0.00017 2.07523 A24 2.08472 0.00020 0.00000 0.00098 0.00098 2.08570 A25 2.17805 0.00075 0.00000 0.00028 -0.00066 2.17740 A26 1.99389 0.00150 0.00000 0.00920 0.00826 2.00215 A27 2.09256 0.00032 0.00000 0.00500 0.00405 2.09661 D1 -1.22866 0.00007 0.00000 0.01859 0.01859 -1.21006 D2 1.91542 -0.00007 0.00000 0.02021 0.02021 1.93563 D3 0.84356 0.00012 0.00000 0.02130 0.02130 0.86486 D4 -2.29555 -0.00002 0.00000 0.02292 0.02292 -2.27263 D5 2.95107 0.00010 0.00000 0.01832 0.01832 2.96939 D6 -0.18804 -0.00004 0.00000 0.01993 0.01993 -0.16811 D7 3.08377 0.00119 0.00000 0.00888 0.00888 3.09265 D8 0.11973 -0.00146 0.00000 -0.00621 -0.00620 0.11352 D9 -0.06025 0.00132 0.00000 0.00731 0.00732 -0.05294 D10 -3.02429 -0.00132 0.00000 -0.00778 -0.00777 -3.03206 D11 -3.09427 -0.00043 0.00000 -0.00364 -0.00363 -3.09790 D12 0.03138 -0.00023 0.00000 -0.00288 -0.00288 0.02851 D13 0.04970 -0.00056 0.00000 -0.00209 -0.00208 0.04763 D14 -3.10783 -0.00036 0.00000 -0.00133 -0.00132 -3.10915 D15 0.03192 -0.00136 0.00000 -0.00815 -0.00815 0.02377 D16 -3.11516 -0.00113 0.00000 -0.00728 -0.00729 -3.12245 D17 3.00656 0.00114 0.00000 0.00582 0.00583 3.01239 D18 -0.14052 0.00137 0.00000 0.00668 0.00669 -0.13383 D19 0.77114 -0.00956 0.00000 0.01494 0.01491 0.78605 D20 -2.57826 0.00462 0.00000 0.09515 0.09518 -2.48307 D21 -2.19912 -0.01230 0.00000 0.00000 0.00000 -2.19912 D22 0.73467 0.00189 0.00000 0.08021 0.08027 0.81495 D23 0.00925 0.00055 0.00000 0.00335 0.00335 0.01260 D24 -3.13711 0.00038 0.00000 0.00181 0.00180 -3.13531 D25 -3.12681 0.00031 0.00000 0.00247 0.00247 -3.12434 D26 0.01002 0.00015 0.00000 0.00092 0.00092 0.01094 D27 -0.02049 0.00029 0.00000 0.00211 0.00210 -0.01839 D28 3.12571 -0.00011 0.00000 -0.00109 -0.00110 3.12461 D29 3.12588 0.00045 0.00000 0.00367 0.00366 3.12955 D30 -0.01111 0.00005 0.00000 0.00047 0.00047 -0.01064 D31 -0.00972 -0.00028 0.00000 -0.00273 -0.00273 -0.01244 D32 -3.13528 -0.00048 0.00000 -0.00349 -0.00348 -3.13876 D33 3.12730 0.00012 0.00000 0.00045 0.00045 3.12775 D34 0.00173 -0.00008 0.00000 -0.00030 -0.00030 0.00143 Item Value Threshold Converged? Maximum Force 0.003588 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.102351 0.001800 NO RMS Displacement 0.019273 0.001200 NO Predicted change in Energy=-2.963752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017749 -0.323322 0.015353 2 6 0 -0.008256 -0.147552 1.516106 3 6 0 1.178486 -0.017120 2.270630 4 6 0 1.119822 0.203051 3.652613 5 6 0 -0.105667 0.269478 4.313495 6 6 0 -1.280857 0.098472 3.583362 7 6 0 -1.225373 -0.114239 2.203784 8 1 0 -2.148832 -0.243673 1.644337 9 1 0 -2.244673 0.131305 4.084501 10 1 0 -0.140230 0.446451 5.384622 11 1 0 2.045961 0.318595 4.212320 12 6 0 2.523435 0.098871 1.635633 13 8 0 2.782479 0.813161 0.687884 14 1 0 3.340497 -0.433248 2.174634 15 1 0 0.351772 0.593806 -0.480039 16 1 0 0.710834 -1.114738 -0.291531 17 1 0 -0.977017 -0.579299 -0.361921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511235 0.000000 3 C 2.554867 1.412330 0.000000 4 C 3.836834 2.441341 1.400641 0.000000 5 C 4.340584 2.829981 2.429915 1.393917 0.000000 6 C 3.820337 2.439998 2.790161 2.403954 1.394062 7 C 2.525529 1.398350 2.406749 2.774837 2.419062 8 H 2.711827 2.146566 3.393319 3.862232 3.400331 9 H 4.677949 3.417013 3.876878 3.392861 2.155662 10 H 5.426468 3.916078 3.413335 2.155651 1.086198 11 H 4.705342 3.421502 2.152994 1.088281 2.154566 12 C 3.013639 2.546462 1.491831 2.459509 3.756625 13 O 3.063923 3.065473 2.401509 3.453445 4.667123 14 H 3.964245 3.424826 2.203786 2.742388 4.116382 15 H 1.094581 2.159589 2.936471 4.221540 4.826220 16 H 1.095848 2.172576 2.826328 4.178529 4.877396 17 H 1.094266 2.156824 3.448559 4.596225 4.831065 6 7 8 9 10 6 C 0.000000 7 C 1.396983 0.000000 8 H 2.151804 1.087433 0.000000 9 H 1.086812 2.153222 2.470667 0.000000 10 H 2.160245 3.407292 4.301219 2.493655 0.000000 11 H 3.392899 3.863055 4.950452 4.296622 2.483962 12 C 4.273908 3.797601 4.684814 5.360304 4.612031 13 O 5.040365 4.384165 5.133179 6.105260 5.544010 14 H 4.860469 4.577094 5.518142 5.929624 4.815947 15 H 4.407046 3.192431 3.386349 5.271666 5.887106 16 H 4.522555 3.313078 3.561463 5.425615 5.948136 17 H 4.014592 2.619313 2.347523 4.677882 5.897044 11 12 13 14 15 11 H 0.000000 12 C 2.629748 0.000000 13 O 3.634379 1.214720 0.000000 14 H 2.528489 1.114120 2.018748 0.000000 15 H 4.996424 3.071994 2.705642 4.127300 0.000000 16 H 4.911383 2.910726 2.994622 3.668996 1.756013 17 H 5.555924 4.086967 4.144254 5.009628 1.776459 16 17 16 H 0.000000 17 H 1.772142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8422632 1.4753863 1.0053866 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9671269456 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.30D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.001142 0.006279 0.003716 Rot= 0.999998 0.000069 0.000266 -0.001983 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.881731444 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112996 -0.000121980 -0.000153696 2 6 0.000123555 -0.000349565 -0.000152522 3 6 -0.002452351 0.006598816 -0.003791253 4 6 0.000946602 -0.006414496 0.001146794 5 6 0.000137361 -0.000058737 0.000029549 6 6 -0.000033001 -0.000030973 0.000011920 7 6 0.000055464 0.000067429 -0.000065129 8 1 -0.000015448 0.000016461 0.000025085 9 1 0.000009862 0.000008115 0.000018530 10 1 -0.000084929 0.000024945 0.000003676 11 1 0.000011791 0.000004090 -0.000008448 12 6 0.003450769 0.006529886 0.008172237 13 8 -0.001996217 -0.006247398 -0.005183293 14 1 -0.000066576 -0.000164028 -0.000157284 15 1 0.000063584 0.000026549 0.000022556 16 1 -0.000024502 0.000067769 0.000014391 17 1 -0.000012968 0.000043117 0.000066888 ------------------------------------------------------------------- Cartesian Forces: Max 0.008172237 RMS 0.002420643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009093570 RMS 0.001359062 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-04 DEPred=-2.96D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.1905D+00 4.1277D-01 Trust test= 1.05D+00 RLast= 1.38D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.01280 0.01779 0.02003 0.02031 Eigenvalues --- 0.02177 0.02321 0.02418 0.02598 0.02796 Eigenvalues --- 0.04787 0.06135 0.06783 0.11843 0.13443 Eigenvalues --- 0.14133 0.14920 0.15553 0.15701 0.15905 Eigenvalues --- 0.16226 0.18808 0.20504 0.22169 0.22814 Eigenvalues --- 0.23420 0.27420 0.29863 0.32333 0.32945 Eigenvalues --- 0.33587 0.33758 0.34083 0.35204 0.35232 Eigenvalues --- 0.35292 0.35495 0.36965 0.42298 0.44730 Eigenvalues --- 0.47802 0.48614 0.49545 0.874721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.46719262D-06 EMin= 9.61563931D-04 Quartic linear search produced a step of 0.08086. Iteration 1 RMS(Cart)= 0.00769411 RMS(Int)= 0.00006394 Iteration 2 RMS(Cart)= 0.00006410 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001625 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85582 0.00005 0.00004 0.00019 0.00023 2.85605 R2 2.06846 0.00003 0.00000 -0.00025 -0.00025 2.06821 R3 2.07085 -0.00007 0.00007 0.00014 0.00021 2.07106 R4 2.06786 -0.00002 -0.00001 -0.00013 -0.00013 2.06773 R5 2.66892 0.00002 -0.00023 0.00038 0.00015 2.66907 R6 2.64250 -0.00001 -0.00002 0.00002 0.00000 2.64250 R7 2.64683 0.00002 -0.00016 0.00010 -0.00006 2.64677 R8 2.81915 0.00006 0.00041 0.00012 0.00053 2.81968 R9 2.63412 -0.00004 0.00009 -0.00009 0.00000 2.63412 R10 2.05655 0.00001 -0.00000 0.00002 0.00001 2.05656 R11 2.63440 0.00008 0.00004 -0.00009 -0.00006 2.63434 R12 2.05262 0.00001 0.00000 0.00002 0.00002 2.05264 R13 2.63991 0.00011 0.00007 0.00002 0.00009 2.64000 R14 2.05378 0.00000 -0.00000 -0.00000 -0.00001 2.05377 R15 2.05495 -0.00000 0.00000 -0.00002 -0.00002 2.05493 R16 2.29549 -0.00006 -0.00012 -0.00003 -0.00015 2.29534 R17 2.10538 -0.00005 0.00001 -0.00017 -0.00016 2.10522 A1 1.93611 -0.00005 0.00001 -0.00003 -0.00001 1.93610 A2 1.95302 0.00003 -0.00008 -0.00037 -0.00045 1.95256 A3 1.93258 -0.00008 0.00016 -0.00061 -0.00045 1.93213 A4 1.86019 -0.00001 0.00021 0.00000 0.00021 1.86039 A5 1.89376 0.00006 -0.00008 0.00105 0.00098 1.89473 A6 1.88543 0.00006 -0.00024 0.00003 -0.00021 1.88522 A7 2.12565 0.00029 -0.00028 0.00091 0.00063 2.12628 A8 2.10147 -0.00003 0.00031 -0.00052 -0.00021 2.10126 A9 2.05606 -0.00027 -0.00003 -0.00039 -0.00042 2.05564 A10 2.10186 0.00038 0.00032 0.00011 0.00042 2.10228 A11 2.13806 -0.00019 -0.00015 -0.00072 -0.00089 2.13716 A12 2.03255 0.00014 0.00000 0.00148 0.00147 2.03402 A13 2.10844 -0.00017 -0.00026 0.00017 -0.00009 2.10836 A14 2.08117 0.00007 0.00024 -0.00021 0.00003 2.08119 A15 2.09357 0.00010 0.00002 0.00004 0.00006 2.09363 A16 2.07942 -0.00005 0.00008 -0.00016 -0.00008 2.07934 A17 2.09819 0.00011 -0.00013 0.00064 0.00050 2.09869 A18 2.10556 -0.00006 0.00005 -0.00047 -0.00042 2.10514 A19 2.09719 0.00010 0.00001 0.00006 0.00007 2.09725 A20 2.09715 -0.00007 0.00001 -0.00019 -0.00018 2.09697 A21 2.08885 -0.00003 -0.00001 0.00013 0.00012 2.08896 A22 2.12216 0.00004 -0.00009 0.00033 0.00024 2.12240 A23 2.07523 0.00001 0.00001 0.00005 0.00006 2.07529 A24 2.08570 -0.00005 0.00008 -0.00037 -0.00029 2.08541 A25 2.17740 0.00020 -0.00005 -0.00041 -0.00055 2.17685 A26 2.00215 0.00036 0.00067 0.00031 0.00090 2.00305 A27 2.09661 0.00033 0.00033 0.00011 0.00035 2.09697 D1 -1.21006 0.00009 0.00150 0.02096 0.02246 -1.18760 D2 1.93563 -0.00004 0.00163 0.01951 0.02114 1.95677 D3 0.86486 0.00006 0.00172 0.02069 0.02242 0.88728 D4 -2.27263 -0.00006 0.00185 0.01924 0.02110 -2.25154 D5 2.96939 0.00010 0.00148 0.02006 0.02154 2.99092 D6 -0.16811 -0.00002 0.00161 0.01861 0.02022 -0.14789 D7 3.09265 0.00102 0.00072 0.00122 0.00194 3.09459 D8 0.11352 -0.00151 -0.00050 -0.00543 -0.00592 0.10760 D9 -0.05294 0.00114 0.00059 0.00264 0.00323 -0.04971 D10 -3.03206 -0.00139 -0.00063 -0.00401 -0.00464 -3.03670 D11 -3.09790 -0.00037 -0.00029 -0.00103 -0.00133 -3.09923 D12 0.02851 -0.00019 -0.00023 -0.00059 -0.00082 0.02769 D13 0.04763 -0.00049 -0.00017 -0.00243 -0.00260 0.04503 D14 -3.10915 -0.00031 -0.00011 -0.00198 -0.00209 -3.11124 D15 0.02377 -0.00113 -0.00066 -0.00141 -0.00207 0.02170 D16 -3.12245 -0.00097 -0.00059 -0.00101 -0.00160 -3.12405 D17 3.01239 0.00122 0.00047 0.00466 0.00514 3.01753 D18 -0.13383 0.00138 0.00054 0.00506 0.00561 -0.12823 D19 0.78605 -0.00664 0.00121 0.00629 0.00749 0.79354 D20 -2.48307 0.00143 0.00770 0.00637 0.01407 -2.46901 D21 -2.19912 -0.00909 0.00000 0.00000 0.00000 -2.19912 D22 0.81495 -0.00103 0.00649 0.00008 0.00657 0.82152 D23 0.01260 0.00043 0.00027 -0.00011 0.00017 0.01276 D24 -3.13531 0.00031 0.00015 0.00061 0.00076 -3.13456 D25 -3.12434 0.00026 0.00020 -0.00051 -0.00031 -3.12464 D26 0.01094 0.00015 0.00007 0.00021 0.00028 0.01122 D27 -0.01839 0.00024 0.00017 0.00033 0.00050 -0.01789 D28 3.12461 -0.00005 -0.00009 0.00090 0.00081 3.12542 D29 3.12955 0.00035 0.00030 -0.00039 -0.00009 3.12945 D30 -0.01064 0.00006 0.00004 0.00018 0.00021 -0.01043 D31 -0.01244 -0.00021 -0.00022 0.00097 0.00075 -0.01170 D32 -3.13876 -0.00039 -0.00028 0.00051 0.00023 -3.13853 D33 3.12775 0.00009 0.00004 0.00041 0.00044 3.12819 D34 0.00143 -0.00009 -0.00002 -0.00005 -0.00007 0.00135 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.034860 0.001800 NO RMS Displacement 0.007694 0.001200 NO Predicted change in Energy=-4.625267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018311 -0.323533 0.015526 2 6 0 -0.007670 -0.146951 1.516306 3 6 0 1.178499 -0.011417 2.270983 4 6 0 1.119371 0.207009 3.653191 5 6 0 -0.106284 0.269165 4.314183 6 6 0 -1.280906 0.095409 3.583843 7 6 0 -1.224794 -0.116371 2.204101 8 1 0 -2.148045 -0.247715 1.644780 9 1 0 -2.244779 0.125670 4.085025 10 1 0 -0.141895 0.445494 5.385391 11 1 0 2.045217 0.325006 4.212882 12 6 0 2.523505 0.102009 1.634989 13 8 0 2.782944 0.816887 0.687890 14 1 0 3.339020 -0.437825 2.168459 15 1 0 0.370219 0.587057 -0.479250 16 1 0 0.697551 -1.127807 -0.289274 17 1 0 -0.980133 -0.562087 -0.363243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511357 0.000000 3 C 2.555492 1.412410 0.000000 4 C 3.837502 2.441677 1.400609 0.000000 5 C 4.341114 2.830369 2.429827 1.393917 0.000000 6 C 3.820519 2.440200 2.789925 2.403870 1.394031 7 C 2.525487 1.398351 2.406513 2.774805 2.419121 8 H 2.711700 2.146593 3.393208 3.862188 3.400244 9 H 4.678054 3.417206 3.876644 3.392728 2.155519 10 H 5.427018 3.916481 3.413466 2.155965 1.086208 11 H 4.706034 3.421785 2.152987 1.088287 2.154609 12 C 3.013261 2.546156 1.492111 2.460845 3.757899 13 O 3.065261 3.066396 2.401357 3.454336 4.668794 14 H 3.959203 3.422023 2.204583 2.747196 4.119962 15 H 1.094448 2.159586 2.928356 4.216958 4.827537 16 H 1.095959 2.172450 2.834176 4.183623 4.877448 17 H 1.094196 2.156555 3.449938 4.596865 4.830414 6 7 8 9 10 6 C 0.000000 7 C 1.397028 0.000000 8 H 2.151657 1.087420 0.000000 9 H 1.086808 2.153330 2.470540 0.000000 10 H 2.159973 3.407194 4.300854 2.493063 0.000000 11 H 3.392860 3.863028 4.950414 4.296528 2.484503 12 C 4.274531 3.797541 4.684632 5.360948 4.613876 13 O 5.042018 4.385410 5.134556 6.107070 5.546092 14 H 4.861210 4.575259 5.515275 5.930393 4.821377 15 H 4.413236 3.199883 3.398529 5.280502 5.888660 16 H 4.517918 3.306861 3.551414 5.418764 5.948258 17 H 4.012761 2.617207 2.344142 4.675406 5.896156 11 12 13 14 15 11 H 0.000000 12 C 2.631353 0.000000 13 O 3.634798 1.214642 0.000000 14 H 2.536830 1.114035 2.018813 0.000000 15 H 4.989028 3.056455 2.690034 4.107861 0.000000 16 H 4.918972 2.923927 3.014225 3.673402 1.756131 17 H 5.557032 4.087717 4.143332 5.007997 1.776919 16 17 16 H 0.000000 17 H 1.772042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8428252 1.4746746 1.0050234 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9401113265 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000441 0.000455 0.000318 Rot= 1.000000 0.000030 0.000005 -0.000559 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.881736693 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036906 -0.000093664 -0.000026678 2 6 0.000044107 -0.000009973 -0.000063123 3 6 -0.002322221 0.006155270 -0.003753852 4 6 0.000987856 -0.006282715 0.001066230 5 6 0.000064881 -0.000018518 0.000008362 6 6 -0.000026653 -0.000009093 -0.000013912 7 6 0.000013170 0.000010194 0.000005804 8 1 -0.000012218 -0.000000765 0.000008779 9 1 -0.000001882 -0.000000193 0.000001132 10 1 -0.000027537 0.000011626 0.000001030 11 1 0.000007413 -0.000003551 -0.000011394 12 6 0.003176474 0.006173328 0.007846783 13 8 -0.001858053 -0.006014223 -0.005089311 14 1 -0.000016749 0.000004172 -0.000001923 15 1 0.000014877 0.000021871 0.000000811 16 1 -0.000006308 0.000030647 0.000001007 17 1 -0.000000251 0.000025586 0.000020256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007846783 RMS 0.002319061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008791676 RMS 0.001312484 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 40 out of 61 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 DE= -5.25D-06 DEPred=-4.63D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.1905D+00 1.7044D-01 Trust test= 1.13D+00 RLast= 5.68D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00086 0.01268 0.01780 0.01999 0.02031 Eigenvalues --- 0.02180 0.02316 0.02416 0.02596 0.02797 Eigenvalues --- 0.04908 0.06117 0.06784 0.11836 0.13429 Eigenvalues --- 0.14091 0.14852 0.15508 0.15689 0.15881 Eigenvalues --- 0.16234 0.18684 0.20521 0.22174 0.22840 Eigenvalues --- 0.23361 0.27506 0.29860 0.32322 0.32951 Eigenvalues --- 0.33578 0.33754 0.34082 0.35204 0.35232 Eigenvalues --- 0.35291 0.35496 0.36967 0.42297 0.44744 Eigenvalues --- 0.47815 0.48556 0.49516 0.875311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.77366997D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19892 -0.19892 Iteration 1 RMS(Cart)= 0.00168211 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 0.00001 0.00005 -0.00001 0.00004 2.85609 R2 2.06821 0.00002 -0.00005 0.00006 0.00001 2.06822 R3 2.07106 -0.00003 0.00004 -0.00005 -0.00000 2.07106 R4 2.06773 -0.00001 -0.00003 -0.00004 -0.00007 2.06766 R5 2.66907 -0.00004 0.00003 0.00002 0.00005 2.66912 R6 2.64250 0.00001 0.00000 0.00004 0.00004 2.64255 R7 2.64677 -0.00005 -0.00001 0.00003 0.00002 2.64678 R8 2.81968 0.00001 0.00010 -0.00003 0.00007 2.81975 R9 2.63412 -0.00002 0.00000 -0.00005 -0.00005 2.63407 R10 2.05656 0.00000 0.00000 0.00000 0.00000 2.05657 R11 2.63434 0.00009 -0.00001 0.00007 0.00006 2.63439 R12 2.05264 0.00000 0.00000 0.00000 0.00001 2.05264 R13 2.64000 0.00006 0.00002 -0.00003 -0.00002 2.63998 R14 2.05377 0.00000 -0.00000 0.00001 0.00000 2.05377 R15 2.05493 0.00001 -0.00000 0.00002 0.00002 2.05494 R16 2.29534 0.00003 -0.00003 0.00006 0.00003 2.29537 R17 2.10522 -0.00002 -0.00003 -0.00000 -0.00004 2.10519 A1 1.93610 -0.00002 -0.00000 -0.00014 -0.00015 1.93595 A2 1.95256 0.00002 -0.00009 0.00009 0.00000 1.95257 A3 1.93213 -0.00002 -0.00009 -0.00007 -0.00016 1.93198 A4 1.86039 -0.00000 0.00004 -0.00003 0.00001 1.86040 A5 1.89473 0.00001 0.00019 -0.00005 0.00015 1.89488 A6 1.88522 0.00002 -0.00004 0.00020 0.00016 1.88538 A7 2.12628 0.00015 0.00013 0.00012 0.00024 2.12652 A8 2.10126 0.00004 -0.00004 -0.00006 -0.00010 2.10117 A9 2.05564 -0.00019 -0.00008 -0.00006 -0.00014 2.05549 A10 2.10228 0.00032 0.00008 0.00002 0.00010 2.10238 A11 2.13716 -0.00003 -0.00018 0.00006 -0.00012 2.13704 A12 2.03402 0.00001 0.00029 -0.00018 0.00011 2.03414 A13 2.10836 -0.00016 -0.00002 0.00002 0.00000 2.10836 A14 2.08119 0.00006 0.00001 -0.00013 -0.00013 2.08107 A15 2.09363 0.00009 0.00001 0.00011 0.00013 2.09375 A16 2.07934 -0.00003 -0.00002 -0.00003 -0.00004 2.07929 A17 2.09869 0.00004 0.00010 0.00013 0.00023 2.09892 A18 2.10514 -0.00002 -0.00008 -0.00010 -0.00019 2.10496 A19 2.09725 0.00007 0.00001 0.00000 0.00002 2.09727 A20 2.09697 -0.00003 -0.00004 0.00001 -0.00002 2.09694 A21 2.08896 -0.00003 0.00002 -0.00002 0.00001 2.08897 A22 2.12240 0.00001 0.00005 0.00003 0.00008 2.12247 A23 2.07529 0.00001 0.00001 0.00004 0.00006 2.07534 A24 2.08541 -0.00002 -0.00006 -0.00007 -0.00013 2.08528 A25 2.17685 0.00031 -0.00011 0.00029 0.00018 2.17703 A26 2.00305 0.00024 0.00018 -0.00029 -0.00011 2.00294 A27 2.09697 0.00025 0.00007 -0.00012 -0.00005 2.09691 D1 -1.18760 0.00004 0.00447 0.00023 0.00469 -1.18291 D2 1.95677 -0.00004 0.00420 0.00057 0.00478 1.96154 D3 0.88728 0.00004 0.00446 0.00015 0.00461 0.89189 D4 -2.25154 -0.00004 0.00420 0.00050 0.00469 -2.24685 D5 2.99092 0.00006 0.00428 0.00042 0.00471 2.99563 D6 -0.14789 -0.00002 0.00402 0.00077 0.00479 -0.14310 D7 3.09459 0.00099 0.00039 -0.00006 0.00032 3.09492 D8 0.10760 -0.00141 -0.00118 0.00075 -0.00043 0.10717 D9 -0.04971 0.00107 0.00064 -0.00040 0.00024 -0.04946 D10 -3.03670 -0.00133 -0.00092 0.00041 -0.00051 -3.03721 D11 -3.09923 -0.00036 -0.00026 -0.00008 -0.00034 -3.09957 D12 0.02769 -0.00019 -0.00016 -0.00008 -0.00024 0.02744 D13 0.04503 -0.00043 -0.00052 0.00025 -0.00027 0.04477 D14 -3.11124 -0.00027 -0.00042 0.00025 -0.00017 -3.11140 D15 0.02170 -0.00109 -0.00041 0.00032 -0.00009 0.02161 D16 -3.12405 -0.00093 -0.00032 0.00022 -0.00009 -3.12415 D17 3.01753 0.00117 0.00102 -0.00042 0.00060 3.01813 D18 -0.12823 0.00133 0.00112 -0.00052 0.00059 -0.12763 D19 0.79354 -0.00645 0.00149 -0.00077 0.00072 0.79427 D20 -2.46901 0.00116 0.00280 -0.00190 0.00089 -2.46811 D21 -2.19912 -0.00879 0.00000 0.00000 0.00000 -2.19912 D22 0.82152 -0.00118 0.00131 -0.00114 0.00017 0.82169 D23 0.01276 0.00043 0.00003 -0.00008 -0.00005 0.01271 D24 -3.13456 0.00030 0.00015 0.00012 0.00027 -3.13429 D25 -3.12464 0.00027 -0.00006 0.00002 -0.00004 -3.12469 D26 0.01122 0.00014 0.00006 0.00022 0.00027 0.01150 D27 -0.01789 0.00022 0.00010 -0.00007 0.00003 -0.01786 D28 3.12542 -0.00007 0.00016 -0.00002 0.00014 3.12556 D29 3.12945 0.00035 -0.00002 -0.00027 -0.00029 3.12917 D30 -0.01043 0.00006 0.00004 -0.00022 -0.00017 -0.01060 D31 -0.01170 -0.00022 0.00015 -0.00002 0.00013 -0.01157 D32 -3.13853 -0.00038 0.00005 -0.00002 0.00002 -3.13851 D33 3.12819 0.00007 0.00009 -0.00007 0.00002 3.12821 D34 0.00135 -0.00009 -0.00001 -0.00007 -0.00009 0.00127 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007674 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy=-1.206944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018246 -0.323711 0.015454 2 6 0 -0.007554 -0.146881 1.516230 3 6 0 1.178522 -0.010701 2.270985 4 6 0 1.119346 0.207537 3.653229 5 6 0 -0.106287 0.268992 4.314271 6 6 0 -1.280849 0.094770 3.583890 7 6 0 -1.224658 -0.116801 2.204129 8 1 0 -2.147940 -0.248472 1.644918 9 1 0 -2.244733 0.124612 4.085082 10 1 0 -0.142199 0.445417 5.385459 11 1 0 2.045231 0.325921 4.212777 12 6 0 2.523533 0.102672 1.634905 13 8 0 2.783199 0.817578 0.687871 14 1 0 3.338900 -0.437479 2.168240 15 1 0 0.374225 0.585407 -0.479129 16 1 0 0.694239 -1.130833 -0.289025 17 1 0 -0.981091 -0.558026 -0.363503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511378 0.000000 3 C 2.555706 1.412437 0.000000 4 C 3.837715 2.441778 1.400617 0.000000 5 C 4.341271 2.830500 2.429811 1.393890 0.000000 6 C 3.820539 2.440265 2.789866 2.403843 1.394061 7 C 2.525455 1.398375 2.406450 2.774787 2.419151 8 H 2.711674 2.146656 3.393205 3.862177 3.400229 9 H 4.678028 3.417262 3.876588 3.392698 2.155533 10 H 5.427177 3.916615 3.413546 2.156085 1.086213 11 H 4.706188 3.421817 2.152918 1.088289 2.154664 12 C 3.013451 2.546127 1.492148 2.460969 3.758007 13 O 3.065884 3.066703 2.401517 3.454549 4.669139 14 H 3.959062 3.421742 2.204524 2.747300 4.119935 15 H 1.094453 2.159505 2.926665 4.215967 4.827805 16 H 1.095957 2.172469 2.835996 4.184892 4.877570 17 H 1.094160 2.156435 3.450220 4.596962 4.830198 6 7 8 9 10 6 C 0.000000 7 C 1.397019 0.000000 8 H 2.151575 1.087429 0.000000 9 H 1.086810 2.153327 2.470417 0.000000 10 H 2.159890 3.407149 4.300712 2.492899 0.000000 11 H 3.392896 3.863010 4.950405 4.296583 2.484817 12 C 4.274568 3.797515 4.684662 5.360990 4.614136 13 O 5.042407 4.385775 5.135030 6.107483 5.546511 14 H 4.861012 4.574952 5.514979 5.930193 4.821623 15 H 4.414536 3.201468 3.401213 5.282358 5.888946 16 H 4.516918 3.305487 3.549180 5.417243 5.948442 17 H 4.012220 2.616627 2.343313 4.674687 5.895863 11 12 13 14 15 11 H 0.000000 12 C 2.631356 0.000000 13 O 3.634733 1.214657 0.000000 14 H 2.537023 1.114016 2.018778 0.000000 15 H 4.987341 3.053145 2.686810 4.104163 0.000000 16 H 4.920725 2.927346 3.019004 3.676020 1.756140 17 H 5.557187 4.088098 4.143374 5.008650 1.776989 16 17 16 H 0.000000 17 H 1.772114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8426460 1.4745638 1.0049278 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9312481797 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000116 0.000037 -0.000006 Rot= 1.000000 -0.000004 -0.000002 -0.000100 Ang= -0.01 deg. 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) = -384.881736832 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003544 -0.000015957 0.000006044 2 6 0.000007936 0.000005388 -0.000011614 3 6 -0.002322182 0.006114515 -0.003812955 4 6 0.001017595 -0.006278132 0.001040117 5 6 0.000007107 -0.000000858 -0.000000372 6 6 -0.000001958 0.000001207 -0.000001965 7 6 0.000002032 -0.000002372 0.000001131 8 1 -0.000002367 -0.000000426 0.000002418 9 1 -0.000000520 -0.000001481 -0.000000917 10 1 -0.000002957 0.000000834 -0.000000123 11 1 0.000000192 -0.000001510 -0.000001670 12 6 0.003184302 0.006181980 0.007842602 13 8 -0.001879078 -0.006020510 -0.005063822 14 1 -0.000003044 0.000002769 0.000003913 15 1 0.000000776 0.000003765 -0.000002089 16 1 -0.000002604 0.000005479 -0.000000919 17 1 -0.000001685 0.000005309 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.007842602 RMS 0.002318444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008778522 RMS 0.001310424 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 40 out of 61 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= -1.38D-07 DEPred=-1.21D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.17D-02 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00075 0.01323 0.01779 0.02002 0.02028 Eigenvalues --- 0.02179 0.02332 0.02422 0.02605 0.02797 Eigenvalues --- 0.04761 0.06053 0.06787 0.11822 0.13218 Eigenvalues --- 0.14201 0.14743 0.15542 0.15723 0.15910 Eigenvalues --- 0.16194 0.18745 0.20493 0.22173 0.22850 Eigenvalues --- 0.23248 0.27085 0.29876 0.32177 0.33006 Eigenvalues --- 0.33539 0.33699 0.34084 0.35202 0.35234 Eigenvalues --- 0.35292 0.35501 0.37056 0.42301 0.44626 Eigenvalues --- 0.47828 0.48311 0.49280 0.875441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.38532153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43893 -0.47594 0.03701 Iteration 1 RMS(Cart)= 0.00047689 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85609 -0.00000 0.00001 -0.00002 -0.00001 2.85608 R2 2.06822 0.00000 0.00001 -0.00001 0.00000 2.06822 R3 2.07106 -0.00001 -0.00001 0.00001 0.00000 2.07106 R4 2.06766 0.00000 -0.00002 0.00002 -0.00001 2.06766 R5 2.66912 -0.00007 0.00002 -0.00001 0.00001 2.66913 R6 2.64255 0.00000 0.00002 -0.00001 0.00001 2.64255 R7 2.64678 -0.00006 0.00001 -0.00000 0.00001 2.64679 R8 2.81975 0.00000 0.00001 -0.00001 0.00001 2.81976 R9 2.63407 -0.00000 -0.00002 0.00001 -0.00001 2.63406 R10 2.05657 -0.00000 0.00000 -0.00000 -0.00000 2.05656 R11 2.63439 0.00007 0.00003 -0.00002 0.00000 2.63440 R12 2.05264 0.00000 0.00000 -0.00000 0.00000 2.05264 R13 2.63998 0.00006 -0.00001 0.00001 -0.00001 2.63998 R14 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R15 2.05494 0.00000 0.00001 -0.00001 0.00000 2.05495 R16 2.29537 0.00000 0.00002 -0.00001 0.00000 2.29537 R17 2.10519 -0.00000 -0.00001 0.00001 -0.00000 2.10518 A1 1.93595 -0.00000 -0.00006 0.00005 -0.00001 1.93594 A2 1.95257 0.00000 0.00002 -0.00001 0.00001 1.95257 A3 1.93198 -0.00000 -0.00005 0.00004 -0.00001 1.93196 A4 1.86040 -0.00000 -0.00000 0.00000 -0.00000 1.86040 A5 1.89488 -0.00000 0.00003 -0.00002 0.00001 1.89489 A6 1.88538 0.00000 0.00008 -0.00007 0.00001 1.88539 A7 2.12652 0.00009 0.00008 -0.00004 0.00005 2.12657 A8 2.10117 0.00006 -0.00004 0.00002 -0.00002 2.10115 A9 2.05549 -0.00016 -0.00005 0.00002 -0.00003 2.05546 A10 2.10238 0.00031 0.00003 -0.00002 0.00001 2.10239 A11 2.13704 -0.00000 -0.00002 0.00006 0.00004 2.13709 A12 2.03414 -0.00001 -0.00000 -0.00006 -0.00006 2.03407 A13 2.10836 -0.00016 0.00000 0.00000 0.00000 2.10836 A14 2.08107 0.00008 -0.00006 0.00003 -0.00003 2.08104 A15 2.09375 0.00008 0.00005 -0.00003 0.00002 2.09378 A16 2.07929 -0.00002 -0.00002 0.00000 -0.00001 2.07928 A17 2.09892 0.00001 0.00008 -0.00004 0.00004 2.09896 A18 2.10496 0.00000 -0.00007 0.00003 -0.00003 2.10493 A19 2.09727 0.00006 0.00001 -0.00000 0.00000 2.09728 A20 2.09694 -0.00003 -0.00000 0.00001 0.00001 2.09695 A21 2.08897 -0.00003 -0.00000 -0.00001 -0.00001 2.08896 A22 2.12247 -0.00000 0.00003 -0.00001 0.00002 2.12249 A23 2.07534 0.00000 0.00002 0.00000 0.00002 2.07537 A24 2.08528 0.00000 -0.00005 0.00001 -0.00004 2.08524 A25 2.17703 0.00028 0.00010 -0.00002 0.00009 2.17712 A26 2.00294 0.00025 -0.00008 -0.00000 -0.00009 2.00286 A27 2.09691 0.00026 -0.00004 0.00003 -0.00001 2.09690 D1 -1.18291 0.00004 0.00123 0.00002 0.00125 -1.18166 D2 1.96154 -0.00004 0.00131 0.00002 0.00133 1.96288 D3 0.89189 0.00004 0.00119 0.00005 0.00124 0.89313 D4 -2.24685 -0.00004 0.00128 0.00005 0.00133 -2.24552 D5 2.99563 0.00004 0.00127 -0.00002 0.00125 2.99688 D6 -0.14310 -0.00004 0.00135 -0.00002 0.00134 -0.14177 D7 3.09492 0.00099 0.00007 -0.00005 0.00002 3.09494 D8 0.10717 -0.00140 0.00003 0.00003 0.00006 0.10724 D9 -0.04946 0.00106 -0.00001 -0.00005 -0.00006 -0.04953 D10 -3.03721 -0.00133 -0.00005 0.00003 -0.00002 -3.03723 D11 -3.09957 -0.00035 -0.00010 0.00007 -0.00003 -3.09960 D12 0.02744 -0.00019 -0.00008 0.00003 -0.00005 0.02739 D13 0.04477 -0.00043 -0.00002 0.00007 0.00005 0.04482 D14 -3.11140 -0.00027 0.00000 0.00003 0.00003 -3.11137 D15 0.02161 -0.00108 0.00004 -0.00001 0.00003 0.02164 D16 -3.12415 -0.00092 0.00002 -0.00001 0.00001 -3.12414 D17 3.01813 0.00117 0.00007 -0.00007 0.00000 3.01813 D18 -0.12763 0.00133 0.00005 -0.00007 -0.00002 -0.12765 D19 0.79427 -0.00645 0.00004 -0.00008 -0.00003 0.79424 D20 -2.46811 0.00115 -0.00013 -0.00001 -0.00014 -2.46826 D21 -2.19912 -0.00878 0.00000 0.00000 0.00000 -2.19912 D22 0.82169 -0.00118 -0.00017 0.00005 -0.00011 0.82158 D23 0.01271 0.00043 -0.00003 0.00004 0.00001 0.01273 D24 -3.13429 0.00029 0.00009 -0.00006 0.00003 -3.13426 D25 -3.12469 0.00027 -0.00001 0.00004 0.00004 -3.12465 D26 0.01150 0.00013 0.00011 -0.00006 0.00005 0.01155 D27 -0.01786 0.00022 -0.00000 -0.00002 -0.00002 -0.01788 D28 3.12556 -0.00007 0.00003 -0.00007 -0.00004 3.12553 D29 3.12917 0.00036 -0.00012 0.00008 -0.00004 3.12913 D30 -0.01060 0.00006 -0.00008 0.00003 -0.00005 -0.01065 D31 -0.01157 -0.00022 0.00003 -0.00004 -0.00001 -0.01158 D32 -3.13851 -0.00038 0.00000 0.00001 0.00001 -3.13850 D33 3.12821 0.00007 -0.00001 0.00001 0.00000 3.12821 D34 0.00127 -0.00008 -0.00004 0.00006 0.00002 0.00129 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002185 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-6.502977D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018190 -0.323755 0.015424 2 6 0 -0.007548 -0.146885 1.516190 3 6 0 1.178524 -0.010633 2.270946 4 6 0 1.119354 0.207613 3.653193 5 6 0 -0.106264 0.268971 4.314260 6 6 0 -1.280819 0.094627 3.583895 7 6 0 -1.224633 -0.116939 2.204136 8 1 0 -2.147936 -0.248694 1.644978 9 1 0 -2.244701 0.124356 4.085098 10 1 0 -0.142214 0.445428 5.385441 11 1 0 2.045255 0.326054 4.212700 12 6 0 2.523554 0.102863 1.634923 13 8 0 2.783295 0.817761 0.687901 14 1 0 3.338904 -0.437150 2.168418 15 1 0 0.375310 0.584937 -0.479119 16 1 0 0.693250 -1.131685 -0.288988 17 1 0 -0.981392 -0.556870 -0.363615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511372 0.000000 3 C 2.555738 1.412440 0.000000 4 C 3.837743 2.441794 1.400621 0.000000 5 C 4.341290 2.830525 2.429812 1.393884 0.000000 6 C 3.820531 2.440277 2.789854 2.403831 1.394062 7 C 2.525439 1.398378 2.406434 2.774775 2.419153 8 H 2.711676 2.146674 3.393206 3.862166 3.400216 9 H 4.678004 3.417266 3.876575 3.392689 2.155538 10 H 5.427196 3.916640 3.413564 2.156106 1.086213 11 H 4.706205 3.421818 2.152903 1.088287 2.154671 12 C 3.013573 2.546164 1.492151 2.460928 3.757976 13 O 3.066119 3.066824 2.401574 3.454553 4.669175 14 H 3.959215 3.421754 2.204467 2.747122 4.119761 15 H 1.094454 2.159492 2.926212 4.215683 4.827860 16 H 1.095958 2.172469 2.836461 4.185221 4.877597 17 H 1.094156 2.156415 3.450293 4.596990 4.830153 6 7 8 9 10 6 C 0.000000 7 C 1.397016 0.000000 8 H 2.151548 1.087431 0.000000 9 H 1.086810 2.153319 2.470367 0.000000 10 H 2.159873 3.407138 4.300673 2.492876 0.000000 11 H 3.392893 3.862996 4.950392 4.296590 2.484872 12 C 4.274555 3.797528 4.684711 5.360977 4.614115 13 O 5.042492 4.385900 5.135208 6.107577 5.546540 14 H 4.860886 4.574897 5.514973 5.930059 4.821448 15 H 4.414891 3.201923 3.401985 5.282866 5.889004 16 H 4.516638 3.305095 3.548555 5.416810 5.948481 17 H 4.012100 2.616496 2.343128 4.674512 5.895801 11 12 13 14 15 11 H 0.000000 12 C 2.631259 0.000000 13 O 3.634651 1.214658 0.000000 14 H 2.536750 1.114014 2.018770 0.000000 15 H 4.986874 3.052298 2.685989 4.103292 0.000000 16 H 4.921191 2.928404 3.020421 3.677051 1.756140 17 H 5.557230 4.088281 4.143448 5.009040 1.776993 16 17 16 H 0.000000 17 H 1.772120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8425331 1.4745571 1.0049063 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.9293077791 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.29D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000038 0.000008 -0.000013 Rot= 1.000000 -0.000003 0.000000 -0.000024 Ang= -0.00 deg. 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) = -384.881736839 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001950 -0.000000813 0.000002683 2 6 0.000000316 0.000000342 -0.000000180 3 6 -0.002322792 0.006119767 -0.003823705 4 6 0.001021235 -0.006280886 0.001035496 5 6 -0.000002713 -0.000000200 0.000000114 6 6 0.000001097 -0.000000195 0.000000604 7 6 -0.000001656 -0.000000184 -0.000000489 8 1 0.000000446 0.000000070 -0.000000493 9 1 -0.000000250 -0.000000091 -0.000000351 10 1 0.000001537 -0.000000328 0.000000143 11 1 -0.000000046 0.000000007 0.000000628 12 6 0.003189005 0.006185551 0.007849593 13 8 -0.001886320 -0.006024113 -0.005063096 14 1 0.000001042 -0.000000489 0.000000664 15 1 -0.000001044 0.000000668 -0.000000386 16 1 -0.000000707 0.000000162 0.000000018 17 1 -0.000001098 0.000000731 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849593 RMS 0.002320253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008781959 RMS 0.001310934 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 40 out of 61 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= -7.73D-09 DEPred=-6.50D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.17D-03 DXMaxT set to 7.08D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00069 0.01242 0.01778 0.01999 0.02032 Eigenvalues --- 0.02179 0.02329 0.02419 0.02603 0.02797 Eigenvalues --- 0.04846 0.06012 0.06772 0.11859 0.13333 Eigenvalues --- 0.14173 0.14913 0.15569 0.15745 0.15963 Eigenvalues --- 0.16158 0.19013 0.20479 0.22169 0.22884 Eigenvalues --- 0.23752 0.25760 0.29898 0.32159 0.32962 Eigenvalues --- 0.33520 0.33645 0.34089 0.35197 0.35229 Eigenvalues --- 0.35293 0.35480 0.36811 0.42301 0.44245 Eigenvalues --- 0.47777 0.47992 0.49123 0.877391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.34304985D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.11081 -0.11081 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005705 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85608 -0.00000 -0.00000 -0.00000 -0.00000 2.85607 R2 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R3 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07106 R4 2.06766 0.00000 -0.00000 0.00000 0.00000 2.06766 R5 2.66913 -0.00007 0.00000 -0.00000 0.00000 2.66913 R6 2.64255 -0.00000 0.00000 0.00000 0.00000 2.64255 R7 2.64679 -0.00007 0.00000 0.00000 0.00000 2.64679 R8 2.81976 -0.00000 0.00000 -0.00000 -0.00000 2.81975 R9 2.63406 0.00000 -0.00000 0.00000 0.00000 2.63406 R10 2.05656 0.00000 -0.00000 0.00000 0.00000 2.05657 R11 2.63440 0.00007 0.00000 -0.00000 -0.00000 2.63439 R12 2.05264 0.00000 0.00000 0.00000 0.00000 2.05264 R13 2.63998 0.00007 -0.00000 0.00000 0.00000 2.63998 R14 2.05377 0.00000 -0.00000 0.00000 0.00000 2.05377 R15 2.05495 -0.00000 0.00000 -0.00000 -0.00000 2.05495 R16 2.29537 -0.00000 0.00000 -0.00000 -0.00000 2.29537 R17 2.10518 0.00000 -0.00000 0.00000 0.00000 2.10518 A1 1.93594 0.00000 -0.00000 0.00000 0.00000 1.93594 A2 1.95257 0.00000 0.00000 -0.00000 0.00000 1.95257 A3 1.93196 0.00000 -0.00000 0.00000 0.00000 1.93196 A4 1.86040 0.00000 -0.00000 0.00001 0.00001 1.86041 A5 1.89489 -0.00000 0.00000 -0.00001 -0.00001 1.89489 A6 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A7 2.12657 0.00008 0.00001 -0.00000 0.00000 2.12657 A8 2.10115 0.00007 -0.00000 0.00000 -0.00000 2.10115 A9 2.05546 -0.00015 -0.00000 0.00000 0.00000 2.05546 A10 2.10239 0.00031 0.00000 -0.00000 -0.00000 2.10239 A11 2.13709 -0.00001 0.00000 0.00002 0.00002 2.13711 A12 2.03407 0.00000 -0.00001 -0.00002 -0.00002 2.03405 A13 2.10836 -0.00016 0.00000 0.00000 0.00000 2.10836 A14 2.08104 0.00008 -0.00000 0.00000 0.00000 2.08104 A15 2.09378 0.00008 0.00000 -0.00001 -0.00000 2.09377 A16 2.07928 -0.00002 -0.00000 0.00000 -0.00000 2.07928 A17 2.09896 0.00001 0.00000 -0.00001 -0.00001 2.09896 A18 2.10493 0.00001 -0.00000 0.00001 0.00001 2.10493 A19 2.09728 0.00006 0.00000 -0.00000 -0.00000 2.09728 A20 2.09695 -0.00003 0.00000 0.00000 0.00000 2.09695 A21 2.08896 -0.00003 -0.00000 -0.00000 -0.00000 2.08896 A22 2.12249 -0.00001 0.00000 -0.00000 0.00000 2.12249 A23 2.07537 0.00000 0.00000 -0.00001 -0.00000 2.07536 A24 2.08524 0.00001 -0.00000 0.00001 0.00000 2.08524 A25 2.17712 0.00026 0.00001 -0.00000 0.00001 2.17713 A26 2.00286 0.00026 -0.00001 0.00000 -0.00001 2.00285 A27 2.09690 0.00027 -0.00000 -0.00000 -0.00000 2.09690 D1 -1.18166 0.00004 0.00014 -0.00001 0.00013 -1.18153 D2 1.96288 -0.00004 0.00015 -0.00000 0.00014 1.96302 D3 0.89313 0.00004 0.00014 0.00000 0.00014 0.89327 D4 -2.24552 -0.00004 0.00015 0.00001 0.00015 -2.24537 D5 2.99688 0.00004 0.00014 0.00000 0.00014 2.99702 D6 -0.14177 -0.00004 0.00015 0.00000 0.00015 -0.14162 D7 3.09494 0.00099 0.00000 0.00001 0.00001 3.09495 D8 0.10724 -0.00140 0.00001 0.00002 0.00003 0.10727 D9 -0.04953 0.00106 -0.00001 0.00001 0.00000 -0.04953 D10 -3.03723 -0.00133 -0.00000 0.00002 0.00002 -3.03721 D11 -3.09960 -0.00035 -0.00000 -0.00001 -0.00001 -3.09961 D12 0.02739 -0.00019 -0.00001 -0.00001 -0.00001 0.02738 D13 0.04482 -0.00043 0.00001 -0.00001 -0.00000 0.04482 D14 -3.11137 -0.00027 0.00000 -0.00001 -0.00000 -3.11137 D15 0.02164 -0.00108 0.00000 -0.00001 -0.00000 0.02164 D16 -3.12414 -0.00092 0.00000 0.00000 0.00000 -3.12414 D17 3.01813 0.00117 0.00000 -0.00001 -0.00001 3.01812 D18 -0.12765 0.00133 -0.00000 -0.00001 -0.00001 -0.12766 D19 0.79424 -0.00645 -0.00000 -0.00002 -0.00001 0.79422 D20 -2.46826 0.00115 -0.00002 -0.00001 -0.00003 -2.46828 D21 -2.19912 -0.00878 0.00000 0.00000 -0.00000 -2.19912 D22 0.82158 -0.00118 -0.00001 -0.00000 -0.00001 0.82156 D23 0.01273 0.00043 0.00000 -0.00000 -0.00000 0.01272 D24 -3.13426 0.00029 0.00000 0.00000 0.00000 -3.13426 D25 -3.12465 0.00027 0.00000 -0.00001 -0.00000 -3.12465 D26 0.01155 0.00013 0.00001 -0.00000 0.00000 0.01155 D27 -0.01788 0.00022 -0.00000 0.00001 0.00000 -0.01788 D28 3.12553 -0.00007 -0.00000 0.00001 0.00001 3.12553 D29 3.12913 0.00036 -0.00000 0.00000 -0.00000 3.12912 D30 -0.01065 0.00006 -0.00001 0.00001 0.00000 -0.01065 D31 -0.01158 -0.00022 -0.00000 -0.00000 -0.00000 -0.01158 D32 -3.13850 -0.00038 0.00000 -0.00000 0.00000 -3.13850 D33 3.12821 0.00007 0.00000 -0.00001 -0.00001 3.12820 D34 0.00129 -0.00008 0.00000 -0.00001 -0.00000 0.00129 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.201665D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,16) 1.096 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4124 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3984 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4006 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4922 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3939 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3941 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.397 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2147 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9214 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8742 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6933 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5931 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.5694 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0249 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8435 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.3869 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.7694 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 120.4582 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.446 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.5438 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8002 -DE/DX = -0.0002 ! ! A14 A(3,4,11) 119.2348 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.9646 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.1341 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2618 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.6034 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1651 -DE/DX = 0.0001 ! ! A20 A(5,6,9) 120.1463 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6885 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6098 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9097 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4753 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.7397 -DE/DX = 0.0003 ! ! A26 A(3,12,14) 114.7552 -DE/DX = 0.0003 ! ! A27 A(13,12,14) 120.1435 -DE/DX = 0.0003 ! ! D1 D(15,1,2,3) -67.7044 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 112.4645 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 51.1724 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -128.6587 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 171.7085 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -8.1226 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.327 -DE/DX = 0.001 ! ! D8 D(1,2,3,12) 6.1441 -DE/DX = -0.0014 ! ! D9 D(7,2,3,4) -2.8377 -DE/DX = 0.0011 ! ! D10 D(7,2,3,12) -174.0205 -DE/DX = -0.0013 ! ! D11 D(1,2,7,6) -177.5942 -DE/DX = -0.0004 ! ! D12 D(1,2,7,8) 1.5696 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.5679 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.2683 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) 1.2399 -DE/DX = -0.0011 ! ! D16 D(2,3,4,11) -179.0 -DE/DX = -0.0009 ! ! D17 D(12,3,4,5) 172.926 -DE/DX = 0.0012 ! ! D18 D(12,3,4,11) -7.3139 -DE/DX = 0.0013 ! ! D19 D(2,3,12,13) 45.5063 -DE/DX = -0.0065 ! ! D20 D(2,3,12,14) -141.4206 -DE/DX = 0.0011 ! ! D21 D(4,3,12,13) -126.0002 -DE/DX = -0.0088 ! ! D22 D(4,3,12,14) 47.0729 -DE/DX = -0.0012 ! ! D23 D(3,4,5,6) 0.7291 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.5799 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -179.0293 -DE/DX = 0.0003 ! ! D26 D(11,4,5,10) 0.6617 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -1.0244 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.0795 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.2857 -DE/DX = 0.0004 ! ! D30 D(10,5,6,9) -0.6104 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.6636 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) -179.8227 -DE/DX = -0.0004 ! ! D33 D(9,6,7,2) 179.233 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) 0.0739 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01129531 RMS(Int)= 0.00773452 Iteration 2 RMS(Cart)= 0.00023869 RMS(Int)= 0.00773014 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00773014 Iteration 1 RMS(Cart)= 0.00479992 RMS(Int)= 0.00328955 Iteration 2 RMS(Cart)= 0.00204407 RMS(Int)= 0.00366957 Iteration 3 RMS(Cart)= 0.00087081 RMS(Int)= 0.00402492 Iteration 4 RMS(Cart)= 0.00037107 RMS(Int)= 0.00420202 Iteration 5 RMS(Cart)= 0.00015814 RMS(Int)= 0.00428146 Iteration 6 RMS(Cart)= 0.00006740 RMS(Int)= 0.00431598 Iteration 7 RMS(Cart)= 0.00002872 RMS(Int)= 0.00433082 Iteration 8 RMS(Cart)= 0.00001224 RMS(Int)= 0.00433716 Iteration 9 RMS(Cart)= 0.00000522 RMS(Int)= 0.00433987 Iteration 10 RMS(Cart)= 0.00000222 RMS(Int)= 0.00434102 Iteration 11 RMS(Cart)= 0.00000095 RMS(Int)= 0.00434152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013047 -0.332229 0.013900 2 6 0 -0.008928 -0.156215 1.514825 3 6 0 1.180580 -0.030416 2.266922 4 6 0 1.120969 0.201411 3.647419 5 6 0 -0.103519 0.271225 4.309712 6 6 0 -1.279471 0.097860 3.582304 7 6 0 -1.225317 -0.117955 2.203597 8 1 0 -2.149801 -0.244793 1.645253 9 1 0 -2.242696 0.134928 4.084284 10 1 0 -0.137278 0.455011 5.379733 11 1 0 2.047390 0.322180 4.205566 12 6 0 2.523085 0.093255 1.627464 13 8 0 2.792994 0.878580 0.740649 14 1 0 3.340248 -0.444376 2.160595 15 1 0 0.376619 0.573939 -0.480578 16 1 0 0.681167 -1.145304 -0.292132 17 1 0 -0.988957 -0.557102 -0.363731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511370 0.000000 3 C 2.555451 1.412942 0.000000 4 C 3.835977 2.439779 1.401095 0.000000 5 C 4.339555 2.828965 2.431643 1.393871 0.000000 6 C 3.819566 2.439939 2.792586 2.403555 1.393571 7 C 2.524724 1.398382 2.408322 2.773387 2.417770 8 H 2.710511 2.146670 3.394683 3.860791 3.398954 9 H 4.677033 3.417104 3.879299 3.392567 2.155336 10 H 5.425358 3.915046 3.414964 2.156018 1.086215 11 H 4.704983 3.420146 2.152679 1.088288 2.154032 12 C 3.014119 2.546765 1.492153 2.461269 3.758347 13 O 3.118064 3.085598 2.399096 3.421043 4.636472 14 H 3.961204 3.423016 2.201552 2.748251 4.121931 15 H 1.094455 2.159491 2.925808 4.211079 4.823799 16 H 1.095961 2.172469 2.835691 4.186541 4.878447 17 H 1.094160 2.156418 3.450308 4.595264 4.828166 6 7 8 9 10 6 C 0.000000 7 C 1.396546 0.000000 8 H 2.151059 1.087431 0.000000 9 H 1.086812 2.153135 2.470160 0.000000 10 H 2.159378 3.405871 4.299572 2.492675 0.000000 11 H 3.392165 3.861634 4.949049 4.295883 2.483765 12 C 4.275612 3.798297 4.685131 5.361937 4.613884 13 O 5.026877 4.390914 5.148932 6.090245 5.503363 14 H 4.863854 4.577421 5.517794 5.933417 4.823373 15 H 4.413195 3.201517 3.401805 5.281241 5.884002 16 H 4.516726 3.304359 3.546655 5.416732 5.949866 17 H 4.010557 2.615318 2.341177 4.672858 5.893819 11 12 13 14 15 11 H 0.000000 12 C 2.631597 0.000000 13 O 3.587639 1.214919 0.000000 14 H 2.537912 1.114016 2.016419 0.000000 15 H 4.981446 3.046672 2.724531 4.098274 0.000000 16 H 4.924364 2.934542 3.102025 3.684818 1.756149 17 H 5.556169 4.089286 4.193327 5.012678 1.776993 16 17 16 H 0.000000 17 H 1.772124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8098627 1.4802579 1.0078418 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.8278955003 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.33D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.012146 0.016547 0.003773 Rot= 0.999996 -0.001877 0.001171 -0.001862 Ang= -0.33 deg. 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) = -384.879799162 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289908 -0.000218092 0.000144088 2 6 0.000354226 -0.000693763 0.000466111 3 6 -0.006278080 0.006067722 -0.005586913 4 6 0.002452216 -0.007014949 0.000727361 5 6 -0.000013857 0.000046753 -0.000132424 6 6 -0.000269115 0.000113170 0.000138060 7 6 -0.000016822 0.000065911 -0.000303487 8 1 -0.000003507 0.000012883 -0.000027481 9 1 0.000005864 -0.000053421 0.000005224 10 1 0.000113634 0.000010447 -0.000020618 11 1 0.000015663 -0.000081811 0.000108973 12 6 0.006366130 0.012721095 0.014662671 13 8 -0.002971815 -0.008316520 -0.007751213 14 1 -0.000135691 -0.002753003 -0.002227360 15 1 0.000001318 0.000254557 -0.000015778 16 1 -0.000040450 -0.000206636 -0.000037159 17 1 0.000130379 0.000045658 -0.000150055 ------------------------------------------------------------------- Cartesian Forces: Max 0.014662671 RMS 0.003789994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012486315 RMS 0.001969845 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00069 0.01250 0.01779 0.01999 0.02033 Eigenvalues --- 0.02179 0.02329 0.02419 0.02603 0.02796 Eigenvalues --- 0.04894 0.06013 0.06773 0.11859 0.13330 Eigenvalues --- 0.14172 0.14912 0.15569 0.15744 0.15963 Eigenvalues --- 0.16158 0.19001 0.20447 0.22161 0.22871 Eigenvalues --- 0.23729 0.25740 0.29896 0.32161 0.32958 Eigenvalues --- 0.33521 0.33643 0.34089 0.35197 0.35229 Eigenvalues --- 0.35293 0.35479 0.36792 0.42288 0.44233 Eigenvalues --- 0.47774 0.47990 0.49119 0.877381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.54414614D-04 EMin= 6.94296401D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350839 RMS(Int)= 0.00098982 Iteration 2 RMS(Cart)= 0.00091690 RMS(Int)= 0.00022021 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022021 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85607 0.00008 0.00000 0.00116 0.00116 2.85723 R2 2.06822 0.00022 0.00000 0.00017 0.00017 2.06839 R3 2.07107 0.00014 0.00000 0.00072 0.00072 2.07178 R4 2.06766 -0.00008 0.00000 -0.00046 -0.00046 2.06720 R5 2.67007 -0.00097 0.00000 -0.00263 -0.00262 2.66745 R6 2.64256 -0.00011 0.00000 0.00006 0.00006 2.64262 R7 2.64769 -0.00084 0.00000 -0.00192 -0.00191 2.64577 R8 2.81976 0.00106 0.00000 0.00581 0.00581 2.82557 R9 2.63404 0.00012 0.00000 0.00073 0.00073 2.63477 R10 2.05657 0.00006 0.00000 -0.00005 -0.00005 2.05651 R11 2.63347 0.00053 0.00000 0.00081 0.00080 2.63426 R12 2.05265 -0.00002 0.00000 0.00007 0.00007 2.05272 R13 2.63909 0.00041 0.00000 0.00062 0.00061 2.63970 R14 2.05378 -0.00000 0.00000 -0.00004 -0.00004 2.05374 R15 2.05495 0.00002 0.00000 0.00006 0.00006 2.05500 R16 2.29586 -0.00038 0.00000 -0.00141 -0.00141 2.29446 R17 2.10518 0.00016 0.00000 -0.00022 -0.00022 2.10496 A1 1.93594 -0.00018 0.00000 -0.00058 -0.00058 1.93537 A2 1.95257 0.00001 0.00000 -0.00089 -0.00089 1.95168 A3 1.93196 0.00026 0.00000 0.00085 0.00085 1.93281 A4 1.86041 0.00013 0.00000 0.00231 0.00231 1.86272 A5 1.89489 -0.00009 0.00000 0.00001 0.00001 1.89490 A6 1.88539 -0.00014 0.00000 -0.00167 -0.00167 1.88372 A7 2.12556 -0.00058 0.00000 -0.00217 -0.00218 2.12338 A8 2.10015 0.00077 0.00000 0.00314 0.00313 2.10329 A9 2.05747 -0.00019 0.00000 -0.00097 -0.00095 2.05652 A10 2.09830 0.00129 0.00000 0.00460 0.00454 2.10284 A11 2.13732 -0.00022 0.00000 -0.00387 -0.00399 2.13333 A12 2.03400 -0.00065 0.00000 0.00320 0.00309 2.03709 A13 2.11043 -0.00079 0.00000 -0.00342 -0.00340 2.10703 A14 2.07999 0.00047 0.00000 0.00252 0.00251 2.08250 A15 2.09275 0.00032 0.00000 0.00091 0.00090 2.09365 A16 2.07951 0.00010 0.00000 0.00098 0.00098 2.08049 A17 2.09883 -0.00016 0.00000 -0.00025 -0.00025 2.09859 A18 2.10484 0.00007 0.00000 -0.00074 -0.00073 2.10410 A19 2.09649 0.00000 0.00000 0.00017 0.00016 2.09664 A20 2.09734 0.00000 0.00000 -0.00042 -0.00042 2.09693 A21 2.08935 -0.00000 0.00000 0.00026 0.00027 2.08961 A22 2.12259 -0.00035 0.00000 -0.00084 -0.00085 2.12174 A23 2.07535 0.00015 0.00000 0.00033 0.00034 2.07569 A24 2.08513 0.00020 0.00000 0.00053 0.00054 2.08566 A25 2.17277 0.00079 0.00000 -0.00032 -0.00143 2.17134 A26 1.99860 0.00155 0.00000 0.01095 0.00984 2.00844 A27 2.09246 0.00032 0.00000 0.00543 0.00431 2.09677 D1 -1.18200 0.00007 0.00000 0.03149 0.03149 -1.15051 D2 1.96348 -0.00007 0.00000 0.03021 0.03021 1.99370 D3 0.89280 0.00012 0.00000 0.03343 0.03344 0.92624 D4 -2.24490 -0.00002 0.00000 0.03216 0.03216 -2.21274 D5 2.99655 0.00013 0.00000 0.03129 0.03129 3.02785 D6 -0.14115 -0.00001 0.00000 0.03002 0.03002 -0.11113 D7 3.08320 0.00120 0.00000 0.01007 0.01008 3.09328 D8 0.12403 -0.00151 0.00000 -0.01648 -0.01644 0.10759 D9 -0.06219 0.00134 0.00000 0.01132 0.01133 -0.05086 D10 -3.02136 -0.00137 0.00000 -0.01522 -0.01518 -3.03655 D11 -3.09540 -0.00044 0.00000 -0.00496 -0.00493 -3.10033 D12 0.02971 -0.00023 0.00000 -0.00290 -0.00289 0.02683 D13 0.04994 -0.00058 0.00000 -0.00618 -0.00616 0.04378 D14 -3.10814 -0.00037 0.00000 -0.00412 -0.00411 -3.11225 D15 0.03456 -0.00137 0.00000 -0.00965 -0.00967 0.02489 D16 -3.11312 -0.00115 0.00000 -0.00872 -0.00875 -3.12187 D17 3.00421 0.00122 0.00000 0.01463 0.01469 3.01890 D18 -0.14347 0.00144 0.00000 0.01556 0.01561 -0.12786 D19 0.87107 -0.00968 0.00000 0.02580 0.02575 0.89683 D20 -2.48189 0.00472 0.00000 0.11316 0.11319 -2.36869 D21 -2.09440 -0.01249 0.00000 0.00000 0.00000 -2.09440 D22 0.83583 0.00191 0.00000 0.08736 0.08744 0.92327 D23 0.00762 0.00054 0.00000 0.00232 0.00232 0.00994 D24 -3.13774 0.00038 0.00000 0.00279 0.00278 -3.13496 D25 -3.12784 0.00031 0.00000 0.00137 0.00139 -3.12645 D26 0.00998 0.00016 0.00000 0.00184 0.00185 0.01183 D27 -0.02054 0.00030 0.00000 0.00313 0.00312 -0.01742 D28 3.12641 -0.00010 0.00000 0.00067 0.00067 3.12708 D29 3.12483 0.00046 0.00000 0.00265 0.00265 3.12748 D30 -0.01141 0.00005 0.00000 0.00020 0.00020 -0.01120 D31 -0.00895 -0.00028 0.00000 -0.00114 -0.00114 -0.01009 D32 -3.13397 -0.00049 0.00000 -0.00320 -0.00319 -3.13716 D33 3.12731 0.00013 0.00000 0.00130 0.00130 3.12861 D34 0.00229 -0.00008 0.00000 -0.00077 -0.00076 0.00154 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.117472 0.001800 NO RMS Displacement 0.023606 0.001200 NO Predicted change in Energy=-3.364631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022281 -0.332115 0.018062 2 6 0 -0.008209 -0.150399 1.518775 3 6 0 1.176987 -0.007549 2.272027 4 6 0 1.118316 0.217070 3.652728 5 6 0 -0.108017 0.274366 4.313623 6 6 0 -1.282472 0.093035 3.584931 7 6 0 -1.225842 -0.122152 2.205897 8 1 0 -2.148606 -0.258240 1.646826 9 1 0 -2.246019 0.121178 4.086832 10 1 0 -0.144651 0.455197 5.384090 11 1 0 2.043399 0.342837 4.211936 12 6 0 2.521666 0.108775 1.628584 13 8 0 2.793924 0.896396 0.745551 14 1 0 3.324441 -0.504058 2.098432 15 1 0 0.407104 0.565569 -0.476005 16 1 0 0.676053 -1.160562 -0.278960 17 1 0 -0.980223 -0.539349 -0.367546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511982 0.000000 3 C 2.553242 1.411554 0.000000 4 C 3.835843 2.440871 1.400083 0.000000 5 C 4.340120 2.828704 2.428751 1.394260 0.000000 6 C 3.821739 2.439674 2.789762 2.404946 1.393993 7 C 2.527552 1.398415 2.406470 2.775513 2.418527 8 H 2.714973 2.146933 3.393124 3.862945 3.399924 9 H 4.680336 3.417084 3.876475 3.393581 2.155447 10 H 5.426047 3.914847 3.412594 2.156248 1.086251 11 H 4.704153 3.421330 2.153297 1.088260 2.154906 12 C 3.005842 2.545486 1.495229 2.465416 3.761927 13 O 3.117768 3.089596 2.400360 3.423569 4.641048 14 H 3.906630 3.401122 2.210930 2.793357 4.158700 15 H 1.094544 2.159686 2.910818 4.204012 4.826043 16 H 1.096341 2.172669 2.843924 4.189467 4.874998 17 H 1.093917 2.157382 3.450175 4.597678 4.830758 6 7 8 9 10 6 C 0.000000 7 C 1.396871 0.000000 8 H 2.151705 1.087462 0.000000 9 H 1.086793 2.153575 2.471250 0.000000 10 H 2.159345 3.406350 4.300230 2.492026 0.000000 11 H 3.393664 3.863722 4.951161 4.296963 2.484780 12 C 4.277734 3.798741 4.684706 5.364136 4.618775 13 O 5.032342 4.396427 5.155005 6.096404 5.508713 14 H 4.877483 4.567546 5.497146 5.947661 4.873430 15 H 4.423704 3.214354 3.422970 5.296794 5.887048 16 H 4.509654 3.296970 3.535750 5.407540 5.945954 17 H 4.014142 2.618585 2.345598 4.677607 5.896492 11 12 13 14 15 11 H 0.000000 12 C 2.637657 0.000000 13 O 3.589643 1.214174 0.000000 14 H 2.612508 1.113898 2.018168 0.000000 15 H 4.970299 3.018167 2.701584 4.035181 0.000000 16 H 4.929299 2.942147 3.125072 3.618970 1.758036 17 H 5.558075 4.082625 4.188619 4.961091 1.776875 16 17 16 H 0.000000 17 H 1.771159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8163346 1.4766786 1.0071655 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7633518536 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.003287 0.005366 0.004463 Rot= 0.999998 0.000224 0.000389 -0.002079 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.880144074 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129893 0.000021251 0.000308525 2 6 0.000039863 -0.000072091 -0.000058779 3 6 -0.002586349 0.006488021 -0.004213183 4 6 0.001139155 -0.006330193 0.001059288 5 6 -0.000133166 0.000033630 -0.000013153 6 6 0.000060807 0.000028362 0.000035035 7 6 -0.000025200 -0.000066624 -0.000000527 8 1 0.000012524 0.000008622 -0.000005416 9 1 -0.000004387 -0.000009360 -0.000025508 10 1 0.000075288 -0.000021241 0.000000765 11 1 -0.000037969 0.000022978 0.000027536 12 6 0.003673857 0.005657423 0.008701121 13 8 -0.002196225 -0.005580965 -0.005527907 14 1 -0.000024527 -0.000171203 -0.000099713 15 1 -0.000035118 -0.000003269 -0.000061667 16 1 -0.000036927 -0.000036826 -0.000030612 17 1 -0.000051520 0.000031485 -0.000095806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008701121 RMS 0.002413162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008885773 RMS 0.001327301 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-04 DEPred=-3.36D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.1905D+00 5.0926D-01 Trust test= 1.03D+00 RLast= 1.70D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.01226 0.01774 0.01999 0.02032 Eigenvalues --- 0.02179 0.02329 0.02419 0.02603 0.02796 Eigenvalues --- 0.04758 0.06011 0.06773 0.11860 0.13335 Eigenvalues --- 0.14170 0.14913 0.15571 0.15737 0.15968 Eigenvalues --- 0.16161 0.19001 0.20500 0.22174 0.22880 Eigenvalues --- 0.23749 0.25768 0.29912 0.32160 0.32947 Eigenvalues --- 0.33522 0.33646 0.34088 0.35197 0.35229 Eigenvalues --- 0.35293 0.35480 0.36811 0.42305 0.44260 Eigenvalues --- 0.47776 0.47992 0.49124 0.877351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.58086254D-06 EMin= 6.94010964D-04 Quartic linear search produced a step of 0.07097. Iteration 1 RMS(Cart)= 0.01247273 RMS(Int)= 0.00017971 Iteration 2 RMS(Cart)= 0.00018514 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001656 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85723 -0.00012 0.00008 -0.00054 -0.00046 2.85677 R2 2.06839 0.00001 0.00001 -0.00036 -0.00035 2.06804 R3 2.07178 0.00001 0.00005 0.00051 0.00057 2.07235 R4 2.06720 0.00008 -0.00003 0.00017 0.00013 2.06734 R5 2.66745 -0.00014 -0.00019 0.00015 -0.00003 2.66742 R6 2.64262 -0.00000 0.00000 -0.00009 -0.00008 2.64254 R7 2.64577 -0.00006 -0.00014 -0.00000 -0.00014 2.64563 R8 2.82557 -0.00002 0.00041 -0.00010 0.00031 2.82589 R9 2.63477 0.00001 0.00005 0.00012 0.00017 2.63494 R10 2.05651 -0.00002 -0.00000 -0.00006 -0.00006 2.05645 R11 2.63426 0.00003 0.00006 -0.00026 -0.00020 2.63406 R12 2.05272 -0.00001 0.00000 -0.00002 -0.00001 2.05270 R13 2.63970 0.00008 0.00004 0.00006 0.00010 2.63981 R14 2.05374 -0.00001 -0.00000 -0.00002 -0.00003 2.05371 R15 2.05500 -0.00001 0.00000 -0.00003 -0.00003 2.05498 R16 2.29446 -0.00009 -0.00010 -0.00008 -0.00018 2.29427 R17 2.10496 0.00003 -0.00002 0.00010 0.00008 2.10504 A1 1.93537 0.00007 -0.00004 0.00097 0.00093 1.93630 A2 1.95168 0.00003 -0.00006 -0.00057 -0.00064 1.95105 A3 1.93281 0.00006 0.00006 0.00034 0.00040 1.93321 A4 1.86272 -0.00002 0.00016 0.00036 0.00052 1.86324 A5 1.89490 -0.00010 0.00000 0.00001 0.00001 1.89491 A6 1.88372 -0.00005 -0.00012 -0.00114 -0.00126 1.88246 A7 2.12338 0.00006 -0.00015 -0.00023 -0.00039 2.12299 A8 2.10329 0.00008 0.00022 0.00027 0.00049 2.10378 A9 2.05652 -0.00014 -0.00007 -0.00005 -0.00011 2.05641 A10 2.10284 0.00031 0.00032 -0.00022 0.00009 2.10293 A11 2.13333 0.00003 -0.00028 0.00075 0.00046 2.13379 A12 2.03709 -0.00003 0.00022 -0.00004 0.00017 2.03726 A13 2.10703 -0.00016 -0.00024 0.00025 0.00001 2.10704 A14 2.08250 0.00013 0.00018 0.00019 0.00036 2.08286 A15 2.09365 0.00003 0.00006 -0.00044 -0.00037 2.09327 A16 2.08049 -0.00002 0.00007 -0.00009 -0.00002 2.08046 A17 2.09859 -0.00007 -0.00002 -0.00043 -0.00045 2.09814 A18 2.10410 0.00008 -0.00005 0.00053 0.00047 2.10458 A19 2.09664 0.00006 0.00001 -0.00007 -0.00006 2.09658 A20 2.09693 -0.00000 -0.00003 0.00034 0.00031 2.09724 A21 2.08961 -0.00006 0.00002 -0.00027 -0.00025 2.08936 A22 2.12174 -0.00001 -0.00006 0.00020 0.00014 2.12188 A23 2.07569 -0.00001 0.00002 -0.00005 -0.00003 2.07566 A24 2.08566 0.00002 0.00004 -0.00015 -0.00012 2.08555 A25 2.17134 0.00033 -0.00010 0.00097 0.00078 2.17212 A26 2.00844 0.00025 0.00070 -0.00096 -0.00035 2.00809 A27 2.09677 0.00027 0.00031 -0.00007 0.00016 2.09692 D1 -1.15051 0.00003 0.00223 0.03174 0.03397 -1.11654 D2 1.99370 -0.00004 0.00214 0.03382 0.03596 2.02966 D3 0.92624 0.00007 0.00237 0.03246 0.03483 0.96107 D4 -2.21274 -0.00000 0.00228 0.03454 0.03682 -2.17592 D5 3.02785 0.00007 0.00222 0.03085 0.03307 3.06092 D6 -0.11113 -0.00001 0.00213 0.03293 0.03506 -0.07607 D7 3.09328 0.00101 0.00072 0.00274 0.00346 3.09674 D8 0.10759 -0.00141 -0.00117 -0.00113 -0.00229 0.10530 D9 -0.05086 0.00108 0.00080 0.00072 0.00152 -0.04934 D10 -3.03655 -0.00134 -0.00108 -0.00315 -0.00423 -3.04077 D11 -3.10033 -0.00035 -0.00035 -0.00219 -0.00254 -3.10287 D12 0.02683 -0.00020 -0.00020 -0.00262 -0.00282 0.02400 D13 0.04378 -0.00043 -0.00044 -0.00019 -0.00063 0.04315 D14 -3.11225 -0.00027 -0.00029 -0.00062 -0.00091 -3.11316 D15 0.02489 -0.00111 -0.00069 -0.00092 -0.00161 0.02328 D16 -3.12187 -0.00093 -0.00062 -0.00018 -0.00081 -3.12268 D17 3.01890 0.00119 0.00104 0.00281 0.00386 3.02276 D18 -0.12786 0.00136 0.00111 0.00355 0.00466 -0.12320 D19 0.89683 -0.00653 0.00183 0.00371 0.00553 0.90236 D20 -2.36869 0.00135 0.00803 0.00309 0.01113 -2.35757 D21 -2.09440 -0.00889 0.00000 0.00000 0.00000 -2.09440 D22 0.92327 -0.00101 0.00621 -0.00062 0.00559 0.92886 D23 0.00994 0.00044 0.00016 0.00058 0.00075 0.01068 D24 -3.13496 0.00029 0.00020 -0.00001 0.00019 -3.13477 D25 -3.12645 0.00027 0.00010 -0.00016 -0.00006 -3.12652 D26 0.01183 0.00012 0.00013 -0.00075 -0.00062 0.01122 D27 -0.01742 0.00023 0.00022 -0.00006 0.00016 -0.01727 D28 3.12708 -0.00008 0.00005 -0.00014 -0.00009 3.12698 D29 3.12748 0.00038 0.00019 0.00053 0.00072 3.12820 D30 -0.01120 0.00007 0.00001 0.00045 0.00047 -0.01074 D31 -0.01009 -0.00023 -0.00008 -0.00013 -0.00021 -0.01030 D32 -3.13716 -0.00038 -0.00023 0.00030 0.00008 -3.13709 D33 3.12861 0.00008 0.00009 -0.00005 0.00004 3.12865 D34 0.00154 -0.00008 -0.00005 0.00038 0.00033 0.00186 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.056622 0.001800 NO RMS Displacement 0.012473 0.001200 NO Predicted change in Energy=-3.818550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022804 -0.332857 0.018530 2 6 0 -0.008372 -0.148867 1.518706 3 6 0 1.176609 -0.001531 2.271400 4 6 0 1.117897 0.221026 3.652360 5 6 0 -0.108372 0.273743 4.313947 6 6 0 -1.282466 0.088987 3.585739 7 6 0 -1.225670 -0.125233 2.206505 8 1 0 -2.148259 -0.263951 1.647822 9 1 0 -2.246002 0.113394 4.087824 10 1 0 -0.144564 0.453212 5.384651 11 1 0 2.042586 0.349607 4.211513 12 6 0 2.521530 0.114656 1.628053 13 8 0 2.795299 0.902973 0.746242 14 1 0 3.322297 -0.503975 2.093812 15 1 0 0.437067 0.551433 -0.475474 16 1 0 0.651530 -1.182283 -0.274383 17 1 0 -0.983783 -0.510335 -0.371464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511738 0.000000 3 C 2.552737 1.411537 0.000000 4 C 3.835457 2.440857 1.400010 0.000000 5 C 4.340020 2.828776 2.428775 1.394350 0.000000 6 C 3.821867 2.439778 2.789754 2.404914 1.393885 7 C 2.527654 1.398371 2.406338 2.775373 2.418439 8 H 2.715301 2.146865 3.393002 3.862790 3.399775 9 H 4.680361 3.417036 3.876451 3.393675 2.155529 10 H 5.425972 3.914918 3.412421 2.156050 1.086244 11 H 4.703869 3.421420 2.153428 1.088226 2.154732 12 C 3.005738 2.545939 1.495396 2.465628 3.762409 13 O 3.121469 3.092513 2.400915 3.424069 4.642818 14 H 3.901632 3.398559 2.210874 2.795367 4.159728 15 H 1.094359 2.159997 2.897932 4.196630 4.828371 16 H 1.096640 2.172231 2.854978 4.195960 4.873421 17 H 1.093989 2.157505 3.451218 4.598163 4.830548 6 7 8 9 10 6 C 0.000000 7 C 1.396926 0.000000 8 H 2.151670 1.087446 0.000000 9 H 1.086778 2.153458 2.470942 0.000000 10 H 2.159529 3.406464 4.300349 2.492644 0.000000 11 H 3.393447 3.863551 4.950974 4.296869 2.484071 12 C 4.278268 3.799167 4.685154 5.364685 4.618951 13 O 5.035224 4.399746 5.158810 6.099535 5.509984 14 H 4.876607 4.565102 5.493951 5.946695 4.874931 15 H 4.434422 3.227318 3.443421 5.311725 5.889737 16 H 4.500778 3.285733 3.518099 5.394749 5.944180 17 H 4.013459 2.617774 2.343977 4.676269 5.896234 11 12 13 14 15 11 H 0.000000 12 C 2.637965 0.000000 13 O 3.588997 1.214077 0.000000 14 H 2.617427 1.113940 2.018210 0.000000 15 H 4.958455 2.993424 2.679072 4.004955 0.000000 16 H 4.940140 2.966179 3.160018 3.633379 1.758466 17 H 5.558964 4.083614 4.186665 4.961849 1.776790 16 17 16 H 0.000000 17 H 1.770646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8164176 1.4758244 1.0066676 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7330567981 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000511 0.001370 0.000207 Rot= 1.000000 -0.000053 0.000002 -0.000804 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.880148316 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051733 -0.000045548 0.000032650 2 6 0.000033408 0.000020478 0.000016413 3 6 -0.002448812 0.006313058 -0.004031798 4 6 0.001048407 -0.006174079 0.001057544 5 6 -0.000031889 0.000001782 -0.000008043 6 6 0.000015684 -0.000014282 -0.000011701 7 6 -0.000046141 -0.000001425 0.000014898 8 1 0.000012094 0.000004130 -0.000014135 9 1 -0.000000973 0.000005675 -0.000000003 10 1 0.000025729 -0.000002234 0.000001718 11 1 -0.000003277 0.000008197 0.000009150 12 6 0.003526665 0.005187331 0.008384346 13 8 -0.002132014 -0.005328375 -0.005425946 14 1 0.000018813 -0.000003332 0.000005247 15 1 -0.000031876 0.000013044 -0.000013517 16 1 -0.000019346 -0.000001910 0.000006963 17 1 -0.000018206 0.000017489 -0.000023786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008384346 RMS 0.002319909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008599171 RMS 0.001283732 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 41 out of 61 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 DE= -4.24D-06 DEPred=-3.82D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 1.1905D+00 2.6199D-01 Trust test= 1.11D+00 RLast= 8.73D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00062 0.01234 0.01752 0.01998 0.02032 Eigenvalues --- 0.02180 0.02330 0.02417 0.02604 0.02798 Eigenvalues --- 0.04882 0.06004 0.06748 0.11861 0.13293 Eigenvalues --- 0.14198 0.14921 0.15560 0.15737 0.15930 Eigenvalues --- 0.16161 0.19013 0.20510 0.22175 0.22879 Eigenvalues --- 0.23773 0.25715 0.29911 0.32160 0.32925 Eigenvalues --- 0.33520 0.33647 0.34079 0.35197 0.35228 Eigenvalues --- 0.35292 0.35478 0.36775 0.42307 0.44278 Eigenvalues --- 0.47805 0.48020 0.49131 0.877351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.54076765D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07651 -0.07651 Iteration 1 RMS(Cart)= 0.00106252 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85677 -0.00000 -0.00004 0.00002 -0.00002 2.85675 R2 2.06804 0.00000 -0.00003 0.00003 0.00001 2.06805 R3 2.07235 -0.00001 0.00004 -0.00004 0.00000 2.07235 R4 2.06734 0.00002 0.00001 0.00004 0.00005 2.06739 R5 2.66742 -0.00007 -0.00000 -0.00005 -0.00005 2.66737 R6 2.64254 0.00002 -0.00001 0.00008 0.00007 2.64261 R7 2.64563 -0.00005 -0.00001 0.00006 0.00005 2.64568 R8 2.82589 -0.00001 0.00002 -0.00006 -0.00004 2.82585 R9 2.63494 -0.00000 0.00001 -0.00002 -0.00001 2.63493 R10 2.05645 0.00000 -0.00000 0.00001 0.00000 2.05645 R11 2.63406 0.00007 -0.00002 0.00002 0.00001 2.63407 R12 2.05270 0.00000 -0.00000 0.00000 0.00000 2.05271 R13 2.63981 0.00006 0.00001 -0.00005 -0.00004 2.63977 R14 2.05371 0.00000 -0.00000 0.00001 0.00000 2.05372 R15 2.05498 -0.00000 -0.00000 -0.00001 -0.00001 2.05496 R16 2.29427 0.00000 -0.00001 0.00003 0.00001 2.29429 R17 2.10504 0.00002 0.00001 0.00003 0.00004 2.10508 A1 1.93630 0.00001 0.00007 0.00006 0.00013 1.93643 A2 1.95105 -0.00000 -0.00005 0.00003 -0.00002 1.95103 A3 1.93321 0.00001 0.00003 -0.00001 0.00002 1.93323 A4 1.86324 0.00001 0.00004 0.00020 0.00024 1.86348 A5 1.89491 -0.00003 0.00000 -0.00032 -0.00032 1.89459 A6 1.88246 -0.00000 -0.00010 0.00004 -0.00006 1.88240 A7 2.12299 0.00010 -0.00003 0.00009 0.00006 2.12305 A8 2.10378 0.00003 0.00004 -0.00013 -0.00009 2.10369 A9 2.05641 -0.00013 -0.00001 0.00005 0.00004 2.05644 A10 2.10293 0.00029 0.00001 -0.00004 -0.00003 2.10290 A11 2.13379 0.00003 0.00004 0.00014 0.00018 2.13397 A12 2.03726 -0.00003 0.00001 -0.00013 -0.00011 2.03715 A13 2.10704 -0.00015 0.00000 -0.00000 -0.00000 2.10704 A14 2.08286 0.00009 0.00003 0.00003 0.00005 2.08291 A15 2.09327 0.00006 -0.00003 -0.00002 -0.00005 2.09322 A16 2.08046 -0.00001 -0.00000 0.00003 0.00003 2.08050 A17 2.09814 -0.00002 -0.00003 -0.00014 -0.00018 2.09796 A18 2.10458 0.00003 0.00004 0.00011 0.00015 2.10472 A19 2.09658 0.00006 -0.00000 -0.00001 -0.00002 2.09657 A20 2.09724 -0.00003 0.00002 -0.00001 0.00001 2.09725 A21 2.08936 -0.00003 -0.00002 0.00002 0.00000 2.08936 A22 2.12188 -0.00001 0.00001 -0.00002 -0.00001 2.12187 A23 2.07566 -0.00001 -0.00000 -0.00012 -0.00012 2.07554 A24 2.08555 0.00003 -0.00001 0.00014 0.00013 2.08568 A25 2.17212 0.00025 0.00006 -0.00001 0.00005 2.17217 A26 2.00809 0.00026 -0.00003 0.00002 -0.00000 2.00809 A27 2.09692 0.00025 0.00001 -0.00007 -0.00006 2.09686 D1 -1.11654 0.00002 0.00260 -0.00037 0.00223 -1.11431 D2 2.02966 -0.00005 0.00275 -0.00000 0.00275 2.03241 D3 0.96107 0.00005 0.00267 -0.00005 0.00261 0.96368 D4 -2.17592 -0.00003 0.00282 0.00031 0.00313 -2.17279 D5 3.06092 0.00005 0.00253 0.00000 0.00253 3.06345 D6 -0.07607 -0.00003 0.00268 0.00037 0.00305 -0.07302 D7 3.09674 0.00098 0.00026 0.00051 0.00077 3.09751 D8 0.10530 -0.00136 -0.00018 0.00067 0.00050 0.10580 D9 -0.04934 0.00105 0.00012 0.00015 0.00027 -0.04907 D10 -3.04077 -0.00129 -0.00032 0.00031 -0.00001 -3.04078 D11 -3.10287 -0.00035 -0.00019 -0.00050 -0.00069 -3.10356 D12 0.02400 -0.00020 -0.00022 -0.00046 -0.00067 0.02333 D13 0.04315 -0.00042 -0.00005 -0.00015 -0.00019 0.04296 D14 -3.11316 -0.00027 -0.00007 -0.00010 -0.00017 -3.11333 D15 0.02328 -0.00107 -0.00012 -0.00005 -0.00018 0.02311 D16 -3.12268 -0.00091 -0.00006 0.00008 0.00002 -3.12266 D17 3.02276 0.00115 0.00030 -0.00018 0.00011 3.02287 D18 -0.12320 0.00131 0.00036 -0.00005 0.00031 -0.12290 D19 0.90236 -0.00632 0.00042 -0.00015 0.00028 0.90264 D20 -2.35757 0.00112 0.00085 -0.00067 0.00018 -2.35738 D21 -2.09440 -0.00860 0.00000 0.00000 0.00000 -2.09440 D22 0.92886 -0.00116 0.00043 -0.00052 -0.00009 0.92877 D23 0.01068 0.00042 0.00006 -0.00006 0.00000 0.01068 D24 -3.13477 0.00029 0.00001 0.00005 0.00006 -3.13471 D25 -3.12652 0.00026 -0.00000 -0.00019 -0.00019 -3.12671 D26 0.01122 0.00013 -0.00005 -0.00009 -0.00013 0.01108 D27 -0.01727 0.00022 0.00001 0.00006 0.00008 -0.01719 D28 3.12698 -0.00007 -0.00001 0.00020 0.00019 3.12718 D29 3.12820 0.00035 0.00005 -0.00004 0.00002 3.12822 D30 -0.01074 0.00007 0.00004 0.00010 0.00013 -0.01060 D31 -0.01030 -0.00021 -0.00002 0.00004 0.00002 -0.01027 D32 -3.13709 -0.00037 0.00001 0.00000 0.00001 -3.13708 D33 3.12865 0.00007 0.00000 -0.00010 -0.00009 3.12856 D34 0.00186 -0.00008 0.00002 -0.00014 -0.00011 0.00175 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004309 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-6.210117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022739 -0.333187 0.018548 2 6 0 -0.008341 -0.148607 1.518644 3 6 0 1.176629 -0.001105 2.271272 4 6 0 1.117912 0.221075 3.652318 5 6 0 -0.108348 0.273443 4.313938 6 6 0 -1.282455 0.088723 3.585735 7 6 0 -1.225667 -0.125206 2.206476 8 1 0 -2.148175 -0.263908 1.647669 9 1 0 -2.245990 0.113043 4.087831 10 1 0 -0.144359 0.452685 5.384687 11 1 0 2.042558 0.349822 4.211510 12 6 0 2.521597 0.115332 1.628114 13 8 0 2.795488 0.903901 0.746558 14 1 0 3.322375 -0.503341 2.093847 15 1 0 0.439148 0.549905 -0.475801 16 1 0 0.649249 -1.184412 -0.273891 17 1 0 -0.984229 -0.508159 -0.371674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511728 0.000000 3 C 2.552745 1.411510 0.000000 4 C 3.835478 2.440836 1.400036 0.000000 5 C 4.339995 2.828745 2.428791 1.394344 0.000000 6 C 3.821826 2.439786 2.789798 2.404934 1.393889 7 C 2.527608 1.398407 2.406372 2.775380 2.418413 8 H 2.715088 2.146819 3.392974 3.862791 3.399799 9 H 4.680311 3.417054 3.876498 3.393697 2.155543 10 H 5.425953 3.914888 3.412372 2.155938 1.086245 11 H 4.703945 3.421424 2.153486 1.088228 2.154697 12 C 3.006022 2.546024 1.495376 2.465546 3.762348 13 O 3.122263 3.092790 2.400937 3.424027 4.642838 14 H 3.901720 3.398583 2.210871 2.795223 4.159575 15 H 1.094362 2.160087 2.897223 4.196453 4.828849 16 H 1.096640 2.172210 2.855906 4.196446 4.873137 17 H 1.094017 2.157530 3.451315 4.598184 4.830427 6 7 8 9 10 6 C 0.000000 7 C 1.396906 0.000000 8 H 2.151725 1.087440 0.000000 9 H 1.086781 2.153444 2.471043 0.000000 10 H 2.159620 3.406496 4.300476 2.492799 0.000000 11 H 3.393446 3.863561 4.950978 4.296860 2.483854 12 C 4.278294 3.799257 4.685188 5.364709 4.618763 13 O 5.035381 4.400013 5.159030 6.099678 5.509859 14 H 4.876549 4.565125 5.493936 5.946646 4.874614 15 H 4.435389 3.228311 3.444656 5.312961 5.890267 16 H 4.499896 3.284730 3.516433 5.393554 5.943854 17 H 4.013264 2.617595 2.343539 4.676015 5.896125 11 12 13 14 15 11 H 0.000000 12 C 2.637877 0.000000 13 O 3.588844 1.214084 0.000000 14 H 2.617311 1.113961 2.018199 0.000000 15 H 4.958007 2.991974 2.678024 4.003176 0.000000 16 H 4.941053 2.968610 3.163654 3.635333 1.758626 17 H 5.559059 4.083958 4.186958 4.962425 1.776610 16 17 16 H 0.000000 17 H 1.770630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8160359 1.4758138 1.0066295 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.7276185439 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000150 0.000333 0.000008 Rot= 1.000000 -0.000027 0.000008 -0.000074 Ang= -0.01 deg. 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) = -384.880148390 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014701 0.000002436 -0.000004001 2 6 -0.000002264 -0.000002174 0.000017627 3 6 -0.002439507 0.006295437 -0.003989968 4 6 0.001038055 -0.006157209 0.001035866 5 6 -0.000013771 0.000004768 -0.000003012 6 6 0.000005908 -0.000001461 0.000000738 7 6 -0.000008496 0.000000187 -0.000006285 8 1 0.000003553 0.000001289 -0.000003348 9 1 0.000001338 0.000000775 0.000001548 10 1 0.000006276 -0.000003394 0.000001203 11 1 -0.000002264 0.000001624 0.000003234 12 6 0.003548495 0.005189771 0.008365211 13 8 -0.002138794 -0.005331150 -0.005421741 14 1 0.000006418 -0.000000622 0.000002484 15 1 -0.000006815 -0.000000376 0.000000289 16 1 -0.000006814 -0.000000050 0.000004563 17 1 -0.000006018 0.000000148 -0.000004408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365211 RMS 0.002315590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008596579 RMS 0.001283285 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 41 out of 61 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= -7.42D-08 DEPred=-6.21D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.90D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00059 0.01233 0.01763 0.02001 0.02043 Eigenvalues --- 0.02187 0.02334 0.02404 0.02606 0.02789 Eigenvalues --- 0.04763 0.06076 0.06562 0.11863 0.13123 Eigenvalues --- 0.14217 0.14761 0.15523 0.15754 0.15897 Eigenvalues --- 0.16167 0.19014 0.20550 0.22179 0.22518 Eigenvalues --- 0.22911 0.25374 0.29901 0.32135 0.32916 Eigenvalues --- 0.33455 0.33658 0.34086 0.35159 0.35212 Eigenvalues --- 0.35292 0.35457 0.35886 0.42307 0.44080 Eigenvalues --- 0.47677 0.47914 0.49104 0.877461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.35182146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32690 -0.32983 0.00293 Iteration 1 RMS(Cart)= 0.00034289 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00000 -0.00000 0.00001 0.00001 2.85676 R2 2.06805 -0.00000 0.00000 -0.00002 -0.00001 2.06803 R3 2.07235 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 R4 2.06739 0.00001 0.00002 0.00000 0.00002 2.06741 R5 2.66737 -0.00006 -0.00002 0.00001 -0.00001 2.66736 R6 2.64261 -0.00000 0.00002 -0.00002 -0.00000 2.64261 R7 2.64568 -0.00006 0.00002 0.00000 0.00002 2.64570 R8 2.82585 -0.00000 -0.00001 -0.00000 -0.00002 2.82583 R9 2.63493 0.00000 -0.00000 0.00001 0.00001 2.63494 R10 2.05645 -0.00000 0.00000 -0.00000 -0.00000 2.05645 R11 2.63407 0.00006 0.00000 -0.00002 -0.00001 2.63406 R12 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R13 2.63977 0.00007 -0.00001 0.00002 0.00000 2.63977 R14 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 R15 2.05496 -0.00000 -0.00000 -0.00000 -0.00001 2.05496 R16 2.29429 -0.00001 0.00000 -0.00001 -0.00000 2.29428 R17 2.10508 0.00001 0.00001 0.00000 0.00002 2.10510 A1 1.93643 0.00000 0.00004 0.00000 0.00005 1.93648 A2 1.95103 -0.00000 -0.00000 -0.00004 -0.00004 1.95099 A3 1.93323 0.00000 0.00000 -0.00001 -0.00000 1.93322 A4 1.86348 0.00001 0.00008 0.00000 0.00008 1.86356 A5 1.89459 -0.00000 -0.00011 0.00007 -0.00004 1.89455 A6 1.88240 -0.00000 -0.00002 -0.00003 -0.00004 1.88235 A7 2.12305 0.00008 0.00002 -0.00002 -0.00000 2.12305 A8 2.10369 0.00006 -0.00003 -0.00000 -0.00003 2.10365 A9 2.05644 -0.00014 0.00001 0.00002 0.00003 2.05648 A10 2.10290 0.00029 -0.00001 -0.00002 -0.00003 2.10287 A11 2.13397 0.00001 0.00006 0.00006 0.00012 2.13409 A12 2.03715 -0.00001 -0.00004 -0.00006 -0.00010 2.03705 A13 2.10704 -0.00015 -0.00000 0.00000 0.00000 2.10704 A14 2.08291 0.00008 0.00002 0.00001 0.00003 2.08294 A15 2.09322 0.00007 -0.00002 -0.00002 -0.00003 2.09319 A16 2.08050 -0.00001 0.00001 0.00000 0.00001 2.08051 A17 2.09796 0.00000 -0.00006 -0.00000 -0.00006 2.09790 A18 2.10472 0.00001 0.00005 -0.00000 0.00005 2.10477 A19 2.09657 0.00006 -0.00001 0.00000 -0.00000 2.09656 A20 2.09725 -0.00003 0.00000 -0.00001 -0.00001 2.09724 A21 2.08936 -0.00003 0.00000 0.00001 0.00001 2.08938 A22 2.12187 -0.00001 -0.00000 -0.00001 -0.00001 2.12186 A23 2.07554 -0.00000 -0.00004 0.00001 -0.00003 2.07551 A24 2.08568 0.00001 0.00004 -0.00000 0.00004 2.08572 A25 2.17217 0.00025 0.00002 -0.00002 -0.00000 2.17217 A26 2.00809 0.00026 0.00000 0.00000 0.00000 2.00809 A27 2.09686 0.00026 -0.00002 0.00001 -0.00001 2.09685 D1 -1.11431 0.00004 0.00063 0.00011 0.00074 -1.11356 D2 2.03241 -0.00004 0.00079 0.00001 0.00080 2.03321 D3 0.96368 0.00004 0.00075 0.00010 0.00085 0.96453 D4 -2.17279 -0.00004 0.00092 -0.00001 0.00091 -2.17188 D5 3.06345 0.00004 0.00073 0.00003 0.00076 3.06422 D6 -0.07302 -0.00004 0.00090 -0.00007 0.00082 -0.07219 D7 3.09751 0.00097 0.00024 -0.00012 0.00012 3.09763 D8 0.10580 -0.00137 0.00017 0.00005 0.00022 0.10601 D9 -0.04907 0.00104 0.00008 -0.00002 0.00006 -0.04901 D10 -3.04078 -0.00129 0.00001 0.00015 0.00016 -3.04063 D11 -3.10356 -0.00034 -0.00022 0.00010 -0.00011 -3.10368 D12 0.02333 -0.00019 -0.00021 0.00009 -0.00012 0.02321 D13 0.04296 -0.00042 -0.00006 0.00000 -0.00006 0.04290 D14 -3.11333 -0.00027 -0.00005 -0.00001 -0.00006 -3.11340 D15 0.02311 -0.00106 -0.00005 0.00002 -0.00004 0.02307 D16 -3.12266 -0.00091 0.00001 0.00001 0.00002 -3.12264 D17 3.02287 0.00115 0.00003 -0.00013 -0.00011 3.02277 D18 -0.12290 0.00130 0.00009 -0.00014 -0.00005 -0.12295 D19 0.90264 -0.00632 0.00007 -0.00017 -0.00009 0.90255 D20 -2.35738 0.00112 0.00003 -0.00022 -0.00020 -2.35758 D21 -2.09440 -0.00860 0.00000 0.00000 0.00000 -2.09440 D22 0.92877 -0.00115 -0.00005 -0.00007 -0.00011 0.92866 D23 0.01068 0.00042 -0.00000 0.00000 -0.00000 0.01068 D24 -3.13471 0.00028 0.00002 -0.00007 -0.00005 -3.13476 D25 -3.12671 0.00026 -0.00006 0.00001 -0.00006 -3.12677 D26 0.01108 0.00013 -0.00004 -0.00007 -0.00011 0.01098 D27 -0.01719 0.00022 0.00002 -0.00002 0.00001 -0.01718 D28 3.12718 -0.00007 0.00006 -0.00004 0.00003 3.12720 D29 3.12822 0.00035 0.00000 0.00005 0.00006 3.12827 D30 -0.01060 0.00006 0.00004 0.00004 0.00008 -0.01052 D31 -0.01027 -0.00022 0.00001 0.00002 0.00002 -0.01025 D32 -3.13708 -0.00037 0.00000 0.00003 0.00003 -3.13705 D33 3.12856 0.00007 -0.00003 0.00003 0.00000 3.12856 D34 0.00175 -0.00008 -0.00004 0.00005 0.00001 0.00176 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-6.230707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4115 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3984 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.4954 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3943 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2141 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.9494 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7857 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7657 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.7693 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.5519 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.8533 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6416 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.5323 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.8255 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4875 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.2674 -DE/DX = 0.0 ! ! A12 A(4,3,12) 116.7199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7245 -DE/DX = -0.0002 ! ! A14 A(3,4,11) 119.3422 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.9329 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.2036 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2044 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5916 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1243 -DE/DX = 0.0001 ! ! A20 A(5,6,9) 120.1638 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7117 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5744 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9199 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5004 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.4562 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 115.0551 -DE/DX = 0.0003 ! ! A27 A(13,12,14) 120.1414 -DE/DX = 0.0003 ! ! D1 D(15,1,2,3) -63.8451 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 116.4485 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 55.2148 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -124.4917 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 175.523 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -4.1835 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.4744 -DE/DX = 0.001 ! ! D8 D(1,2,3,12) 6.0618 -DE/DX = -0.0014 ! ! D9 D(7,2,3,4) -2.8114 -DE/DX = 0.001 ! ! D10 D(7,2,3,12) -174.2241 -DE/DX = -0.0013 ! ! D11 D(1,2,7,6) -177.8211 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 1.3366 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.4615 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.3809 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) 1.3239 -DE/DX = -0.0011 ! ! D16 D(2,3,4,11) -178.9154 -DE/DX = -0.0009 ! ! D17 D(12,3,4,5) 173.1979 -DE/DX = 0.0011 ! ! D18 D(12,3,4,11) -7.0414 -DE/DX = 0.0013 ! ! D19 D(2,3,12,13) 51.7173 -DE/DX = -0.0063 ! ! D20 D(2,3,12,14) -135.068 -DE/DX = 0.0011 ! ! D21 D(4,3,12,13) -120.0002 -DE/DX = -0.0086 ! ! D22 D(4,3,12,14) 53.2146 -DE/DX = -0.0012 ! ! D23 D(3,4,5,6) 0.6121 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.6057 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -179.1472 -DE/DX = 0.0003 ! ! D26 D(11,4,5,10) 0.6351 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.985 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.174 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.2336 -DE/DX = 0.0004 ! ! D30 D(10,5,6,9) -0.6074 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.5886 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) -179.7414 -DE/DX = -0.0004 ! ! D33 D(9,6,7,2) 179.2531 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) 0.1003 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01128639 RMS(Int)= 0.00773455 Iteration 2 RMS(Cart)= 0.00023660 RMS(Int)= 0.00773020 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00773020 Iteration 1 RMS(Cart)= 0.00479378 RMS(Int)= 0.00328958 Iteration 2 RMS(Cart)= 0.00204100 RMS(Int)= 0.00366960 Iteration 3 RMS(Cart)= 0.00086941 RMS(Int)= 0.00402495 Iteration 4 RMS(Cart)= 0.00037046 RMS(Int)= 0.00420205 Iteration 5 RMS(Cart)= 0.00015787 RMS(Int)= 0.00428149 Iteration 6 RMS(Cart)= 0.00006728 RMS(Int)= 0.00431602 Iteration 7 RMS(Cart)= 0.00002868 RMS(Int)= 0.00433085 Iteration 8 RMS(Cart)= 0.00001222 RMS(Int)= 0.00433719 Iteration 9 RMS(Cart)= 0.00000521 RMS(Int)= 0.00433990 Iteration 10 RMS(Cart)= 0.00000222 RMS(Int)= 0.00434106 Iteration 11 RMS(Cart)= 0.00000095 RMS(Int)= 0.00434155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017059 -0.341498 0.016748 2 6 0 -0.009967 -0.157672 1.517019 3 6 0 1.178602 -0.020132 2.266765 4 6 0 1.119617 0.215483 3.646050 5 6 0 -0.105462 0.275764 4.309162 6 6 0 -1.281064 0.091607 3.584163 7 6 0 -1.226514 -0.126456 2.205925 8 1 0 -2.150285 -0.260560 1.648087 9 1 0 -2.243882 0.122864 4.087253 10 1 0 -0.139128 0.462200 5.378762 11 1 0 2.044834 0.346965 4.203657 12 6 0 2.520794 0.107222 1.619900 13 8 0 2.807477 0.960075 0.804376 14 1 0 3.324185 -0.508678 2.084829 15 1 0 0.439845 0.538456 -0.477769 16 1 0 0.636001 -1.197705 -0.277262 17 1 0 -0.991984 -0.507934 -0.371884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511732 0.000000 3 C 2.552456 1.411996 0.000000 4 C 3.833757 2.438848 1.400508 0.000000 5 C 4.338299 2.827198 2.430589 1.394335 0.000000 6 C 3.820884 2.439449 2.792486 2.404671 1.393404 7 C 2.526898 1.398411 2.408233 2.774025 2.417053 8 H 2.713890 2.146794 3.394415 3.861442 3.398568 9 H 4.679370 3.416896 3.879178 3.393577 2.155333 10 H 5.424160 3.913308 3.413734 2.155829 1.086248 11 H 4.702772 3.419780 2.153293 1.088228 2.154060 12 C 3.006682 2.546666 1.495371 2.465827 3.762680 13 O 3.178188 3.113713 2.398462 3.387978 4.608364 14 H 3.904099 3.400321 2.208010 2.796773 4.162390 15 H 1.094356 2.160117 2.896593 4.191932 4.825047 16 H 1.096640 2.172185 2.855375 4.198019 4.874029 17 H 1.094031 2.157543 3.451356 4.596301 4.828280 6 7 8 9 10 6 C 0.000000 7 C 1.396448 0.000000 8 H 2.151269 1.087437 0.000000 9 H 1.086782 2.153276 2.470892 0.000000 10 H 2.159153 3.405263 4.299426 2.492616 0.000000 11 H 3.392724 3.862225 4.949652 4.296145 2.482708 12 C 4.279334 3.800046 4.685621 5.365652 4.618467 13 O 5.019723 4.406583 5.175056 6.082305 5.464006 14 H 4.880232 4.568328 5.497466 5.950792 4.877206 15 H 4.434016 3.228169 3.444774 5.311736 5.885574 16 H 4.499785 3.283710 3.514058 5.393202 5.945310 17 H 4.011648 2.616415 2.341610 4.674297 5.893933 11 12 13 14 15 11 H 0.000000 12 C 2.638146 0.000000 13 O 3.537321 1.214341 0.000000 14 H 2.618836 1.113970 2.015882 0.000000 15 H 4.952617 2.986056 2.725315 3.997852 0.000000 16 H 4.944639 2.975652 3.246731 3.644251 1.758674 17 H 5.557760 4.084756 4.239639 4.966362 1.776591 16 17 16 H 0.000000 17 H 1.770614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7823878 1.4819689 1.0093232 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.6216791724 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.31D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.013678 0.016612 0.004055 Rot= 0.999996 -0.001885 0.001320 -0.001627 Ang= -0.32 deg. 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) = -384.878249119 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275100 -0.000270896 0.000211518 2 6 0.000342194 -0.000772296 0.000484994 3 6 -0.006431089 0.006517829 -0.005964936 4 6 0.002420073 -0.006774759 0.000780237 5 6 0.000039762 -0.000015276 -0.000141006 6 6 -0.000285237 0.000102026 0.000088951 7 6 -0.000059900 0.000058804 -0.000266322 8 1 -0.000006934 0.000017982 -0.000026851 9 1 0.000005528 -0.000044904 0.000004131 10 1 0.000114970 0.000006265 -0.000019872 11 1 0.000010451 -0.000053478 0.000091446 12 6 0.007077778 0.010917297 0.015758078 13 8 -0.003306645 -0.007288023 -0.008228274 14 1 -0.000287936 -0.002579424 -0.002522992 15 1 0.000016008 0.000269225 -0.000068632 16 1 -0.000037838 -0.000161534 -0.000036120 17 1 0.000113715 0.000071164 -0.000144349 ------------------------------------------------------------------- Cartesian Forces: Max 0.015758078 RMS 0.003798231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012245587 RMS 0.001936911 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00059 0.01240 0.01763 0.02001 0.02044 Eigenvalues --- 0.02187 0.02334 0.02404 0.02606 0.02789 Eigenvalues --- 0.04809 0.06077 0.06562 0.11863 0.13120 Eigenvalues --- 0.14217 0.14760 0.15523 0.15753 0.15897 Eigenvalues --- 0.16167 0.18999 0.20518 0.22171 0.22486 Eigenvalues --- 0.22895 0.25376 0.29899 0.32137 0.32913 Eigenvalues --- 0.33455 0.33657 0.34086 0.35157 0.35212 Eigenvalues --- 0.35292 0.35456 0.35879 0.42295 0.44071 Eigenvalues --- 0.47674 0.47915 0.49102 0.877451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.06245488D-04 EMin= 5.87897575D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02467623 RMS(Int)= 0.00111421 Iteration 2 RMS(Cart)= 0.00102330 RMS(Int)= 0.00024598 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00024598 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85676 0.00005 0.00000 0.00099 0.00099 2.85775 R2 2.06803 0.00025 0.00000 0.00032 0.00032 2.06835 R3 2.07235 0.00011 0.00000 0.00056 0.00056 2.07291 R4 2.06742 -0.00006 0.00000 -0.00019 -0.00019 2.06723 R5 2.66829 -0.00091 0.00000 -0.00276 -0.00275 2.66554 R6 2.64261 -0.00008 0.00000 0.00015 0.00015 2.64276 R7 2.64658 -0.00080 0.00000 -0.00168 -0.00166 2.64491 R8 2.82584 0.00105 0.00000 0.00577 0.00577 2.83161 R9 2.63491 0.00008 0.00000 0.00068 0.00068 2.63559 R10 2.05645 0.00005 0.00000 -0.00014 -0.00014 2.05631 R11 2.63315 0.00054 0.00000 0.00074 0.00073 2.63388 R12 2.05271 -0.00002 0.00000 0.00007 0.00007 2.05278 R13 2.63891 0.00035 0.00000 0.00048 0.00046 2.63937 R14 2.05372 -0.00000 0.00000 -0.00005 -0.00005 2.05367 R15 2.05496 0.00002 0.00000 0.00001 0.00001 2.05497 R16 2.29477 -0.00037 0.00000 -0.00154 -0.00154 2.29323 R17 2.10510 0.00017 0.00000 -0.00011 -0.00011 2.10499 A1 1.93648 -0.00013 0.00000 0.00007 0.00007 1.93654 A2 1.95099 0.00002 0.00000 -0.00072 -0.00072 1.95027 A3 1.93322 0.00023 0.00000 0.00096 0.00096 1.93418 A4 1.86356 0.00010 0.00000 0.00250 0.00250 1.86606 A5 1.89455 -0.00012 0.00000 -0.00117 -0.00117 1.89338 A6 1.88235 -0.00011 0.00000 -0.00167 -0.00167 1.88068 A7 2.12205 -0.00055 0.00000 -0.00242 -0.00243 2.11962 A8 2.10269 0.00072 0.00000 0.00289 0.00288 2.10557 A9 2.05843 -0.00016 0.00000 -0.00047 -0.00044 2.05799 A10 2.09887 0.00122 0.00000 0.00410 0.00401 2.10289 A11 2.13429 -0.00008 0.00000 -0.00288 -0.00304 2.13125 A12 2.03700 -0.00073 0.00000 0.00320 0.00306 2.04006 A13 2.10906 -0.00077 0.00000 -0.00330 -0.00327 2.10579 A14 2.08192 0.00045 0.00000 0.00276 0.00274 2.08466 A15 2.09219 0.00032 0.00000 0.00054 0.00053 2.09272 A16 2.08073 0.00012 0.00000 0.00118 0.00118 2.08190 A17 2.09779 -0.00018 0.00000 -0.00086 -0.00086 2.09693 A18 2.10467 0.00006 0.00000 -0.00031 -0.00031 2.10435 A19 2.09579 -0.00000 0.00000 0.00004 0.00003 2.09581 A20 2.09762 0.00000 0.00000 -0.00036 -0.00035 2.09727 A21 2.08976 0.00000 0.00000 0.00033 0.00034 2.09010 A22 2.12196 -0.00035 0.00000 -0.00098 -0.00099 2.12097 A23 2.07550 0.00015 0.00000 0.00016 0.00016 2.07566 A24 2.08560 0.00020 0.00000 0.00086 0.00086 2.08646 A25 2.16787 0.00078 0.00000 -0.00050 -0.00174 2.16612 A26 2.00390 0.00154 0.00000 0.01148 0.01024 2.01414 A27 2.09247 0.00029 0.00000 0.00581 0.00456 2.09703 D1 -1.11403 0.00006 0.00000 0.02898 0.02898 -1.08505 D2 2.03368 -0.00008 0.00000 0.02742 0.02742 2.06110 D3 0.96406 0.00011 0.00000 0.03171 0.03172 0.99577 D4 -2.17141 -0.00003 0.00000 0.03016 0.03015 -2.14126 D5 3.06375 0.00014 0.00000 0.02977 0.02977 3.09352 D6 -0.07172 -0.00000 0.00000 0.02821 0.02821 -0.04351 D7 3.08589 0.00117 0.00000 0.01065 0.01066 3.09654 D8 0.12274 -0.00151 0.00000 -0.01966 -0.01962 0.10312 D9 -0.06168 0.00131 0.00000 0.01218 0.01219 -0.04949 D10 -3.02483 -0.00136 0.00000 -0.01813 -0.01809 -3.04292 D11 -3.09949 -0.00043 0.00000 -0.00534 -0.00531 -3.10480 D12 0.02553 -0.00023 0.00000 -0.00329 -0.00327 0.02225 D13 0.04801 -0.00057 0.00000 -0.00683 -0.00681 0.04120 D14 -3.11016 -0.00037 0.00000 -0.00478 -0.00478 -3.11494 D15 0.03600 -0.00133 0.00000 -0.01009 -0.01010 0.02590 D16 -3.11161 -0.00112 0.00000 -0.00886 -0.00889 -3.12049 D17 3.00881 0.00126 0.00000 0.01796 0.01803 3.02683 D18 -0.13880 0.00146 0.00000 0.01919 0.01924 -0.11956 D19 0.97942 -0.00947 0.00000 0.02941 0.02937 1.00879 D20 -2.37118 0.00477 0.00000 0.12169 0.12173 -2.24945 D21 -1.98968 -0.01225 0.00000 0.00000 -0.00000 -1.98968 D22 0.94290 0.00199 0.00000 0.09227 0.09236 1.03526 D23 0.00557 0.00051 0.00000 0.00211 0.00211 0.00767 D24 -3.13825 0.00036 0.00000 0.00211 0.00210 -3.13615 D25 -3.12998 0.00030 0.00000 0.00086 0.00088 -3.12910 D26 0.00939 0.00016 0.00000 0.00086 0.00087 0.01026 D27 -0.01985 0.00031 0.00000 0.00353 0.00351 -0.01633 D28 3.12808 -0.00009 0.00000 0.00080 0.00080 3.12888 D29 3.12398 0.00045 0.00000 0.00353 0.00352 3.12750 D30 -0.01128 0.00006 0.00000 0.00080 0.00081 -0.01047 D31 -0.00761 -0.00027 0.00000 -0.00108 -0.00108 -0.00870 D32 -3.13253 -0.00047 0.00000 -0.00314 -0.00313 -3.13566 D33 3.12768 0.00012 0.00000 0.00162 0.00162 3.12929 D34 0.00276 -0.00008 0.00000 -0.00043 -0.00043 0.00233 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.131940 0.001800 NO RMS Displacement 0.024755 0.001200 NO Predicted change in Energy=-3.640821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026928 -0.341179 0.021609 2 6 0 -0.008911 -0.151395 1.521482 3 6 0 1.175198 0.004233 2.272012 4 6 0 1.116602 0.232342 3.651683 5 6 0 -0.110341 0.279110 4.313193 6 6 0 -1.284252 0.086643 3.586870 7 6 0 -1.226906 -0.130657 2.208377 8 1 0 -2.148542 -0.274266 1.649362 9 1 0 -2.247371 0.108364 4.089827 10 1 0 -0.146479 0.461731 5.383407 11 1 0 2.039967 0.369625 4.210815 12 6 0 2.520430 0.121008 1.622405 13 8 0 2.812759 0.975287 0.811605 14 1 0 3.302123 -0.568640 2.015009 15 1 0 0.467484 0.530279 -0.472818 16 1 0 0.632591 -1.210123 -0.263666 17 1 0 -0.981151 -0.492361 -0.375390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512258 0.000000 3 C 2.549931 1.410542 0.000000 4 C 3.833243 2.439628 1.399628 0.000000 5 C 4.338352 2.826530 2.427878 1.394695 0.000000 6 C 3.822736 2.439054 2.790078 2.406144 1.393791 7 C 2.529501 1.398488 2.406730 2.776136 2.417618 8 H 2.717854 2.146968 3.393008 3.863561 3.399483 9 H 4.682406 3.416807 3.876761 3.394651 2.155445 10 H 5.424354 3.912711 3.411292 2.155658 1.086284 11 H 4.701811 3.420800 2.154134 1.088153 2.154646 12 C 2.998954 2.545968 1.498424 2.470039 3.766470 13 O 3.180885 3.120121 2.399445 3.390421 4.614141 14 H 3.840871 3.373515 2.217666 2.845483 4.200624 15 H 1.094526 2.160756 2.882997 4.185884 4.827305 16 H 1.096938 2.172368 2.863345 4.200586 4.870052 17 H 1.093931 2.158618 3.450389 4.598160 4.830765 6 7 8 9 10 6 C 0.000000 7 C 1.396693 0.000000 8 H 2.152020 1.087444 0.000000 9 H 1.086755 2.153679 2.472254 0.000000 10 H 2.159343 3.405739 4.300353 2.492381 0.000000 11 H 3.394085 3.864259 4.951691 4.296994 2.482740 12 C 4.282045 3.801214 4.685752 5.368450 4.623162 13 O 5.027651 4.415085 5.184373 6.091240 5.470118 14 H 4.892338 4.554265 5.470841 5.963228 4.929566 15 H 4.443699 3.239846 3.463313 5.325991 5.888719 16 H 4.492495 3.276275 3.502886 5.383817 5.940663 17 H 4.015796 2.620511 2.347336 4.679994 5.896669 11 12 13 14 15 11 H 0.000000 12 C 2.644338 0.000000 13 O 3.538173 1.213526 0.000000 14 H 2.700916 1.113911 2.017763 0.000000 15 H 4.943170 2.961765 2.710735 3.928369 0.000000 16 H 4.949474 2.982132 3.268846 3.567949 1.760683 17 H 5.559087 4.077803 4.237534 4.905737 1.775902 16 17 16 H 0.000000 17 H 1.769697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7889569 1.4778777 1.0081899 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.5368098328 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.27D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.006003 0.005220 0.005046 Rot= 0.999998 0.000274 0.000589 -0.001820 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.878627199 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012555 -0.000046292 0.000256181 2 6 0.000130045 -0.000191291 -0.000262306 3 6 -0.002492919 0.006627856 -0.003820140 4 6 0.000955762 -0.005983090 0.001053965 5 6 0.000023167 -0.000016997 0.000033627 6 6 -0.000003711 -0.000011531 0.000002301 7 6 0.000020324 -0.000010108 0.000048006 8 1 -0.000005249 0.000012484 0.000000014 9 1 -0.000011618 -0.000000828 -0.000023137 10 1 0.000010073 0.000001571 0.000000133 11 1 -0.000019407 0.000032003 -0.000002014 12 6 0.003697624 0.004259711 0.008677726 13 8 -0.002226151 -0.004559072 -0.005676684 14 1 -0.000082222 -0.000159868 -0.000140933 15 1 0.000019366 0.000002195 -0.000058038 16 1 0.000013839 -0.000000892 -0.000049101 17 1 -0.000016369 0.000044148 -0.000039598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008677726 RMS 0.002291948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008356209 RMS 0.001249013 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-04 DEPred=-3.64D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.1905D+00 5.3388D-01 Trust test= 1.04D+00 RLast= 1.78D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.01175 0.01755 0.01999 0.02041 Eigenvalues --- 0.02187 0.02334 0.02403 0.02605 0.02789 Eigenvalues --- 0.04736 0.06075 0.06560 0.11864 0.13123 Eigenvalues --- 0.14217 0.14766 0.15523 0.15755 0.15896 Eigenvalues --- 0.16180 0.19071 0.20563 0.22192 0.22569 Eigenvalues --- 0.22906 0.25397 0.29915 0.32134 0.32910 Eigenvalues --- 0.33455 0.33665 0.34085 0.35158 0.35212 Eigenvalues --- 0.35292 0.35457 0.35885 0.42314 0.44080 Eigenvalues --- 0.47674 0.47919 0.49110 0.877521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.83140624D-06 EMin= 5.89334310D-04 Quartic linear search produced a step of 0.08978. Iteration 1 RMS(Cart)= 0.01121491 RMS(Int)= 0.00013663 Iteration 2 RMS(Cart)= 0.00013952 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002417 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85775 -0.00011 0.00009 -0.00044 -0.00035 2.85740 R2 2.06835 0.00004 0.00003 -0.00032 -0.00029 2.06806 R3 2.07291 0.00002 0.00005 0.00041 0.00047 2.07338 R4 2.06723 0.00002 -0.00002 0.00011 0.00010 2.06733 R5 2.66554 -0.00011 -0.00025 0.00029 0.00005 2.66559 R6 2.64276 0.00002 0.00001 0.00000 0.00002 2.64277 R7 2.64491 -0.00003 -0.00015 0.00001 -0.00014 2.64477 R8 2.83161 -0.00003 0.00052 -0.00028 0.00024 2.83185 R9 2.63559 -0.00002 0.00006 0.00003 0.00009 2.63568 R10 2.05631 -0.00001 -0.00001 -0.00004 -0.00006 2.05625 R11 2.63388 0.00009 0.00007 -0.00013 -0.00007 2.63382 R12 2.05278 0.00000 0.00001 -0.00001 -0.00000 2.05278 R13 2.63937 0.00007 0.00004 0.00002 0.00006 2.63942 R14 2.05367 -0.00000 -0.00000 -0.00001 -0.00001 2.05366 R15 2.05497 0.00000 0.00000 -0.00002 -0.00001 2.05496 R16 2.29323 0.00005 -0.00014 0.00003 -0.00010 2.29313 R17 2.10499 -0.00001 -0.00001 0.00009 0.00008 2.10507 A1 1.93654 0.00004 0.00001 0.00085 0.00085 1.93739 A2 1.95027 0.00005 -0.00006 -0.00046 -0.00052 1.94975 A3 1.93418 0.00002 0.00009 0.00006 0.00015 1.93433 A4 1.86606 -0.00006 0.00022 0.00017 0.00039 1.86645 A5 1.89338 -0.00005 -0.00010 0.00013 0.00002 1.89340 A6 1.88068 -0.00002 -0.00015 -0.00077 -0.00092 1.87976 A7 2.11962 0.00011 -0.00022 0.00027 0.00005 2.11966 A8 2.10557 0.00009 0.00026 -0.00000 0.00025 2.10582 A9 2.05799 -0.00020 -0.00004 -0.00027 -0.00030 2.05769 A10 2.10289 0.00034 0.00036 -0.00002 0.00032 2.10321 A11 2.13125 -0.00028 -0.00027 -0.00035 -0.00066 2.13060 A12 2.04006 0.00022 0.00027 0.00124 0.00149 2.04155 A13 2.10579 -0.00015 -0.00029 0.00023 -0.00005 2.10574 A14 2.08466 0.00009 0.00025 0.00004 0.00028 2.08494 A15 2.09272 0.00006 0.00005 -0.00027 -0.00022 2.09250 A16 2.08190 -0.00005 0.00011 -0.00016 -0.00005 2.08185 A17 2.09693 0.00001 -0.00008 -0.00019 -0.00027 2.09665 A18 2.10435 0.00003 -0.00003 0.00035 0.00032 2.10468 A19 2.09581 0.00006 0.00000 -0.00001 -0.00001 2.09580 A20 2.09727 -0.00001 -0.00003 0.00022 0.00019 2.09746 A21 2.09010 -0.00006 0.00003 -0.00022 -0.00018 2.08991 A22 2.12097 0.00003 -0.00009 0.00030 0.00021 2.12118 A23 2.07566 -0.00001 0.00001 -0.00013 -0.00012 2.07554 A24 2.08646 -0.00001 0.00008 -0.00017 -0.00009 2.08637 A25 2.16612 0.00042 -0.00016 0.00119 0.00091 2.16704 A26 2.01414 0.00014 0.00092 -0.00099 -0.00019 2.01395 A27 2.09703 0.00019 0.00041 -0.00026 0.00003 2.09706 D1 -1.08505 0.00005 0.00260 0.02819 0.03079 -1.05426 D2 2.06110 -0.00003 0.00246 0.02936 0.03182 2.09293 D3 0.99577 0.00004 0.00285 0.02867 0.03151 1.02729 D4 -2.14126 -0.00003 0.00271 0.02984 0.03255 -2.10871 D5 3.09352 0.00007 0.00267 0.02742 0.03009 3.12361 D6 -0.04351 -0.00000 0.00253 0.02859 0.03113 -0.01239 D7 3.09654 0.00096 0.00096 0.00344 0.00439 3.10093 D8 0.10312 -0.00138 -0.00176 -0.00379 -0.00555 0.09757 D9 -0.04949 0.00104 0.00109 0.00229 0.00339 -0.04610 D10 -3.04292 -0.00131 -0.00162 -0.00494 -0.00655 -3.04947 D11 -3.10480 -0.00035 -0.00048 -0.00274 -0.00321 -3.10801 D12 0.02225 -0.00020 -0.00029 -0.00266 -0.00295 0.01930 D13 0.04120 -0.00043 -0.00061 -0.00160 -0.00221 0.03898 D14 -3.11494 -0.00027 -0.00043 -0.00153 -0.00195 -3.11689 D15 0.02590 -0.00104 -0.00091 -0.00179 -0.00270 0.02320 D16 -3.12049 -0.00088 -0.00080 -0.00056 -0.00136 -3.12186 D17 3.02683 0.00114 0.00162 0.00495 0.00658 3.03341 D18 -0.11956 0.00130 0.00173 0.00618 0.00791 -0.11165 D19 1.00879 -0.00608 0.00264 0.00689 0.00952 1.01831 D20 -2.24945 0.00134 0.01093 0.00621 0.01715 -2.23231 D21 -1.98968 -0.00836 -0.00000 0.00000 0.00000 -1.98968 D22 1.03526 -0.00093 0.00829 -0.00067 0.00763 1.04289 D23 0.00767 0.00040 0.00019 0.00053 0.00072 0.00840 D24 -3.13615 0.00028 0.00019 0.00029 0.00047 -3.13568 D25 -3.12910 0.00024 0.00008 -0.00070 -0.00062 -3.12972 D26 0.01026 0.00012 0.00008 -0.00095 -0.00087 0.00939 D27 -0.01633 0.00022 0.00032 0.00016 0.00048 -0.01585 D28 3.12888 -0.00006 0.00007 0.00041 0.00048 3.12936 D29 3.12750 0.00034 0.00032 0.00041 0.00073 3.12823 D30 -0.01047 0.00006 0.00007 0.00066 0.00073 -0.00974 D31 -0.00870 -0.00021 -0.00010 0.00039 0.00030 -0.00840 D32 -3.13566 -0.00036 -0.00028 0.00031 0.00004 -3.13562 D33 3.12929 0.00007 0.00015 0.00015 0.00029 3.12959 D34 0.00233 -0.00008 -0.00004 0.00007 0.00003 0.00236 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.048683 0.001800 NO RMS Displacement 0.011215 0.001200 NO Predicted change in Energy=-5.459751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027912 -0.341700 0.022284 2 6 0 -0.008630 -0.149380 1.521630 3 6 0 1.174867 0.012203 2.271915 4 6 0 1.115965 0.237344 3.651985 5 6 0 -0.110977 0.278476 4.313975 6 6 0 -1.284304 0.082458 3.587726 7 6 0 -1.226446 -0.133315 2.208984 8 1 0 -2.147713 -0.279683 1.650092 9 1 0 -2.247481 0.100178 4.090714 10 1 0 -0.147162 0.459291 5.384492 11 1 0 2.038790 0.378034 4.211104 12 6 0 2.520106 0.125969 1.621495 13 8 0 2.815599 0.980474 0.812165 14 1 0 3.297670 -0.572331 2.007066 15 1 0 0.493246 0.516628 -0.472071 16 1 0 0.610924 -1.227511 -0.259229 17 1 0 -0.982237 -0.467135 -0.378545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512072 0.000000 3 C 2.549822 1.410567 0.000000 4 C 3.833260 2.439812 1.399554 0.000000 5 C 4.338493 2.826787 2.427819 1.394743 0.000000 6 C 3.822852 2.439231 2.789949 2.406119 1.393756 7 C 2.529525 1.398496 2.406541 2.776064 2.417608 8 H 2.717895 2.146896 3.392845 3.863482 3.399427 9 H 4.682393 3.416860 3.876627 3.394712 2.155525 10 H 5.424530 3.912976 3.411127 2.155535 1.086283 11 H 4.701900 3.421018 2.154217 1.088123 2.154528 12 C 2.997869 2.545642 1.498552 2.471215 3.767665 13 O 3.184847 3.123488 2.400088 3.391987 4.617393 14 H 3.831954 3.368405 2.217683 2.849766 4.202924 15 H 1.094371 2.161085 2.872022 4.180145 4.829910 16 H 1.097184 2.172020 2.874302 4.206954 4.868607 17 H 1.093983 2.158598 3.450768 4.598252 4.830608 6 7 8 9 10 6 C 0.000000 7 C 1.396723 0.000000 8 H 2.151987 1.087436 0.000000 9 H 1.086748 2.153588 2.472020 0.000000 10 H 2.159506 3.405861 4.300469 2.492823 0.000000 11 H 3.393953 3.864159 4.951584 4.296954 2.482303 12 C 4.282697 3.801187 4.685500 5.369133 4.624453 13 O 5.031836 4.419248 5.188890 6.095784 5.473185 14 H 4.890983 4.549850 5.464913 5.961758 4.933368 15 H 4.453104 3.250819 3.480281 5.338916 5.891752 16 H 4.484079 3.265772 3.486254 5.371708 5.938989 17 H 4.015545 2.620378 2.347093 4.679420 5.896458 11 12 13 14 15 11 H 0.000000 12 C 2.645992 0.000000 13 O 3.538241 1.213471 0.000000 14 H 2.710305 1.113954 2.017768 0.000000 15 H 4.933562 2.940033 2.694018 3.898300 0.000000 16 H 4.959884 3.002334 3.299041 3.575466 1.761014 17 H 5.559298 4.076560 4.235200 4.901001 1.775834 16 17 16 H 0.000000 17 H 1.769342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7898897 1.4765510 1.0074486 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4946994303 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.001189 0.001349 0.000374 Rot= 1.000000 -0.000003 0.000041 -0.000699 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.878633161 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036458 -0.000100576 0.000067024 2 6 0.000112652 0.000037770 -0.000114838 3 6 -0.002370795 0.006203456 -0.003709851 4 6 0.000898204 -0.005725763 0.001015435 5 6 0.000080189 -0.000032143 0.000005124 6 6 -0.000033898 -0.000020813 -0.000043401 7 6 -0.000009599 0.000000347 0.000075595 8 1 -0.000010866 -0.000000360 0.000000537 9 1 -0.000007508 0.000002710 -0.000007296 10 1 -0.000022240 0.000016511 -0.000003124 11 1 0.000004336 0.000001140 -0.000013400 12 6 0.003593781 0.003837520 0.008217222 13 8 -0.002193405 -0.004308883 -0.005452352 14 1 -0.000029279 0.000011377 0.000014851 15 1 -0.000000929 0.000021092 -0.000033164 16 1 0.000014587 0.000023426 -0.000019520 17 1 0.000011228 0.000033189 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.008217222 RMS 0.002173031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007970084 RMS 0.001189992 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 42 out of 61 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 DE= -5.96D-06 DEPred=-5.46D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-02 DXNew= 1.1905D+00 2.4350D-01 Trust test= 1.09D+00 RLast= 8.12D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00062 0.01046 0.01746 0.01999 0.02035 Eigenvalues --- 0.02189 0.02332 0.02409 0.02605 0.02788 Eigenvalues --- 0.04872 0.06073 0.06560 0.11874 0.13137 Eigenvalues --- 0.14227 0.14715 0.15520 0.15761 0.15902 Eigenvalues --- 0.16168 0.19036 0.20558 0.22125 0.22243 Eigenvalues --- 0.22868 0.25324 0.29915 0.32132 0.32921 Eigenvalues --- 0.33455 0.33637 0.34084 0.35137 0.35211 Eigenvalues --- 0.35292 0.35440 0.35808 0.42310 0.44091 Eigenvalues --- 0.47668 0.47923 0.49099 0.877341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.89802603D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90865 0.09135 Iteration 1 RMS(Cart)= 0.00161648 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85740 -0.00001 0.00003 -0.00007 -0.00004 2.85736 R2 2.06806 0.00003 0.00003 0.00011 0.00013 2.06819 R3 2.07338 -0.00001 -0.00004 -0.00004 -0.00008 2.07330 R4 2.06733 -0.00001 -0.00001 -0.00003 -0.00003 2.06729 R5 2.66559 -0.00008 -0.00000 -0.00007 -0.00008 2.66551 R6 2.64277 0.00004 -0.00000 0.00016 0.00016 2.64293 R7 2.64477 -0.00004 0.00001 0.00000 0.00001 2.64479 R8 2.83185 -0.00001 -0.00002 -0.00001 -0.00003 2.83182 R9 2.63568 -0.00002 -0.00001 -0.00010 -0.00011 2.63557 R10 2.05625 -0.00000 0.00001 -0.00001 -0.00001 2.05625 R11 2.63382 0.00009 0.00001 0.00014 0.00014 2.63396 R12 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R13 2.63942 0.00001 -0.00001 -0.00014 -0.00015 2.63928 R14 2.05366 0.00000 0.00000 0.00001 0.00001 2.05366 R15 2.05496 0.00001 0.00000 0.00003 0.00003 2.05499 R16 2.29313 0.00007 0.00001 0.00004 0.00005 2.29318 R17 2.10507 -0.00002 -0.00001 -0.00004 -0.00004 2.10503 A1 1.93739 0.00002 -0.00008 0.00009 0.00001 1.93741 A2 1.94975 0.00003 0.00005 0.00030 0.00035 1.95010 A3 1.93433 -0.00001 -0.00001 -0.00009 -0.00010 1.93423 A4 1.86645 -0.00003 -0.00004 -0.00016 -0.00020 1.86626 A5 1.89340 -0.00003 -0.00000 -0.00038 -0.00038 1.89303 A6 1.87976 0.00001 0.00008 0.00021 0.00029 1.88006 A7 2.11966 0.00012 -0.00000 0.00035 0.00035 2.12001 A8 2.10582 0.00004 -0.00002 -0.00015 -0.00018 2.10565 A9 2.05769 -0.00016 0.00003 -0.00020 -0.00017 2.05751 A10 2.10321 0.00028 -0.00003 0.00021 0.00018 2.10339 A11 2.13060 -0.00013 0.00006 -0.00075 -0.00068 2.12991 A12 2.04155 0.00010 -0.00014 0.00078 0.00065 2.04220 A13 2.10574 -0.00013 0.00000 -0.00008 -0.00007 2.10566 A14 2.08494 0.00005 -0.00003 -0.00006 -0.00008 2.08486 A15 2.09250 0.00008 0.00002 0.00014 0.00016 2.09266 A16 2.08185 -0.00002 0.00000 -0.00001 -0.00001 2.08184 A17 2.09665 0.00003 0.00002 0.00016 0.00018 2.09684 A18 2.10468 -0.00001 -0.00003 -0.00015 -0.00017 2.10450 A19 2.09580 0.00005 0.00000 0.00001 0.00001 2.09582 A20 2.09746 -0.00001 -0.00002 0.00002 0.00000 2.09746 A21 2.08991 -0.00003 0.00002 -0.00003 -0.00001 2.08990 A22 2.12118 0.00001 -0.00002 0.00008 0.00006 2.12124 A23 2.07554 -0.00000 0.00001 -0.00001 -0.00000 2.07554 A24 2.08637 -0.00001 0.00001 -0.00006 -0.00006 2.08632 A25 2.16704 0.00029 -0.00008 0.00026 0.00018 2.16722 A26 2.01395 0.00015 0.00002 -0.00018 -0.00016 2.01379 A27 2.09706 0.00021 -0.00000 0.00002 0.00002 2.09708 D1 -1.05426 0.00002 -0.00281 -0.00105 -0.00386 -1.05812 D2 2.09293 -0.00004 -0.00291 -0.00082 -0.00373 2.08920 D3 1.02729 0.00002 -0.00288 -0.00098 -0.00386 1.02342 D4 -2.10871 -0.00004 -0.00297 -0.00076 -0.00373 -2.11244 D5 3.12361 0.00005 -0.00275 -0.00057 -0.00332 3.12029 D6 -0.01239 -0.00001 -0.00284 -0.00035 -0.00319 -0.01558 D7 3.10093 0.00091 -0.00040 0.00052 0.00012 3.10106 D8 0.09757 -0.00129 0.00051 -0.00172 -0.00122 0.09635 D9 -0.04610 0.00096 -0.00031 0.00030 -0.00001 -0.04611 D10 -3.04947 -0.00123 0.00060 -0.00194 -0.00134 -3.05081 D11 -3.10801 -0.00033 0.00029 -0.00040 -0.00011 -3.10812 D12 0.01930 -0.00018 0.00027 -0.00032 -0.00005 0.01925 D13 0.03898 -0.00039 0.00020 -0.00018 0.00002 0.03900 D14 -3.11689 -0.00024 0.00018 -0.00010 0.00007 -3.11682 D15 0.02320 -0.00098 0.00025 -0.00026 -0.00002 0.02318 D16 -3.12186 -0.00084 0.00012 -0.00015 -0.00002 -3.12188 D17 3.03341 0.00108 -0.00060 0.00176 0.00115 3.03457 D18 -0.11165 0.00122 -0.00072 0.00187 0.00115 -0.11050 D19 1.01831 -0.00584 -0.00087 0.00213 0.00126 1.01958 D20 -2.23231 0.00105 -0.00157 0.00327 0.00170 -2.23061 D21 -1.98968 -0.00797 -0.00000 0.00000 0.00000 -1.98968 D22 1.04289 -0.00109 -0.00070 0.00113 0.00044 1.04332 D23 0.00840 0.00039 -0.00007 0.00010 0.00003 0.00843 D24 -3.13568 0.00027 -0.00004 0.00039 0.00035 -3.13533 D25 -3.12972 0.00024 0.00006 -0.00002 0.00004 -3.12968 D26 0.00939 0.00013 0.00008 0.00027 0.00035 0.00975 D27 -0.01585 0.00020 -0.00004 0.00003 -0.00001 -0.01587 D28 3.12936 -0.00006 -0.00004 0.00011 0.00007 3.12943 D29 3.12823 0.00032 -0.00007 -0.00026 -0.00033 3.12790 D30 -0.00974 0.00005 -0.00007 -0.00018 -0.00025 -0.00998 D31 -0.00840 -0.00020 -0.00003 0.00001 -0.00001 -0.00841 D32 -3.13562 -0.00034 -0.00000 -0.00007 -0.00007 -3.13569 D33 3.12959 0.00006 -0.00003 -0.00007 -0.00010 3.12949 D34 0.00236 -0.00008 -0.00000 -0.00015 -0.00015 0.00221 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006568 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-2.312446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028056 -0.341359 0.022376 2 6 0 -0.008344 -0.148993 1.521699 3 6 0 1.174919 0.012738 2.272244 4 6 0 1.115919 0.237759 3.652337 5 6 0 -0.111058 0.278647 4.314152 6 6 0 -1.284321 0.082467 3.587702 7 6 0 -1.226274 -0.133187 2.209028 8 1 0 -2.147494 -0.279735 1.650075 9 1 0 -2.247574 0.100061 4.090558 10 1 0 -0.147617 0.459671 5.384619 11 1 0 2.038743 0.378514 4.211435 12 6 0 2.520010 0.125030 1.621302 13 8 0 2.816333 0.979164 0.811845 14 1 0 3.296701 -0.574492 2.006352 15 1 0 0.489771 0.518763 -0.472408 16 1 0 0.614260 -1.224817 -0.259733 17 1 0 -0.981900 -0.470231 -0.377799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512051 0.000000 3 C 2.550016 1.410526 0.000000 4 C 3.833463 2.439910 1.399561 0.000000 5 C 4.338559 2.826875 2.427721 1.394684 0.000000 6 C 3.822762 2.439275 2.789830 2.406127 1.393831 7 C 2.529451 1.398579 2.406453 2.776078 2.417615 8 H 2.717759 2.146983 3.392795 3.863511 3.399437 9 H 4.682248 3.416902 3.876512 3.394714 2.155595 10 H 5.424588 3.913058 3.411118 2.155591 1.086281 11 H 4.702052 3.421039 2.154169 1.088120 2.154569 12 C 2.997319 2.545109 1.498535 2.471696 3.767964 13 O 3.184577 3.123368 2.400206 3.392563 4.618062 14 H 3.830738 3.367382 2.217543 2.850408 4.203166 15 H 1.094441 2.161129 2.873779 4.181452 4.830094 16 H 1.097141 2.172218 2.873463 4.206552 4.868975 17 H 1.093965 2.158494 3.450776 4.598270 4.830485 6 7 8 9 10 6 C 0.000000 7 C 1.396645 0.000000 8 H 2.151895 1.087451 0.000000 9 H 1.086752 2.153512 2.471886 0.000000 10 H 2.159465 3.405783 4.300354 2.492735 0.000000 11 H 3.394031 3.864169 4.951609 4.297052 2.482563 12 C 4.282695 3.800887 4.685110 5.369144 4.625016 13 O 5.032377 4.419515 5.189126 6.096387 5.474042 14 H 4.890606 4.548970 5.463796 5.961369 4.934116 15 H 4.452218 3.249607 3.478174 5.337511 5.891903 16 H 4.485126 3.267109 3.488242 5.373121 5.939416 17 H 4.015237 2.620112 2.346736 4.679036 5.896287 11 12 13 14 15 11 H 0.000000 12 C 2.646631 0.000000 13 O 3.538734 1.213497 0.000000 14 H 2.711654 1.113932 2.017783 0.000000 15 H 4.935318 2.942876 2.697066 3.901066 0.000000 16 H 4.958947 2.998710 3.294683 3.571212 1.760908 17 H 5.559291 4.076042 4.235868 4.899130 1.775634 16 17 16 H 0.000000 17 H 1.769482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7904569 1.4763648 1.0073643 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.4925119904 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000265 -0.000149 0.000047 Rot= 1.000000 0.000032 0.000012 0.000104 Ang= 0.01 deg. 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) = -384.878633436 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012422 -0.000007955 0.000034424 2 6 0.000019401 0.000008479 -0.000029930 3 6 -0.002362460 0.006158871 -0.003803930 4 6 0.000935275 -0.005710467 0.000981363 5 6 0.000002915 -0.000009576 -0.000004316 6 6 -0.000000594 0.000001757 0.000004463 7 6 -0.000001025 -0.000003066 0.000010094 8 1 -0.000001817 -0.000000797 0.000001452 9 1 -0.000002408 -0.000001274 -0.000003977 10 1 -0.000002834 0.000003314 0.000001532 11 1 -0.000001480 -0.000001022 -0.000004223 12 6 0.003647863 0.003879649 0.008229929 13 8 -0.002231811 -0.004334779 -0.005408034 14 1 -0.000004934 0.000006880 0.000011921 15 1 0.000006987 0.000002359 -0.000010149 16 1 0.000006766 0.000003899 -0.000009202 17 1 0.000002579 0.000003726 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.008229929 RMS 0.002176263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007952855 RMS 0.001187125 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 42 out of 61 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= -2.75D-07 DEPred=-2.31D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.58D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00062 0.01042 0.01767 0.01997 0.02020 Eigenvalues --- 0.02178 0.02332 0.02399 0.02604 0.02788 Eigenvalues --- 0.04684 0.06083 0.06591 0.11891 0.13129 Eigenvalues --- 0.14181 0.14365 0.15497 0.15740 0.15894 Eigenvalues --- 0.15952 0.18204 0.20449 0.20945 0.22203 Eigenvalues --- 0.22845 0.25235 0.29929 0.32097 0.33008 Eigenvalues --- 0.33438 0.33529 0.34082 0.34916 0.35206 Eigenvalues --- 0.35291 0.35354 0.35617 0.42298 0.44075 Eigenvalues --- 0.47644 0.47924 0.49077 0.874951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.50234894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13112 -0.12685 -0.00428 Iteration 1 RMS(Cart)= 0.00024627 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85736 -0.00001 -0.00001 -0.00005 -0.00006 2.85730 R2 2.06819 0.00001 0.00002 0.00002 0.00003 2.06823 R3 2.07330 0.00000 -0.00001 0.00001 0.00000 2.07330 R4 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 R5 2.66551 -0.00007 -0.00001 0.00000 -0.00001 2.66550 R6 2.64293 0.00001 0.00002 0.00001 0.00003 2.64296 R7 2.64479 -0.00005 0.00000 -0.00000 -0.00000 2.64479 R8 2.83182 0.00000 -0.00000 0.00001 0.00000 2.83182 R9 2.63557 0.00000 -0.00001 0.00000 -0.00001 2.63556 R10 2.05625 -0.00000 -0.00000 -0.00001 -0.00001 2.05624 R11 2.63396 0.00005 0.00002 -0.00001 0.00001 2.63397 R12 2.05277 0.00000 -0.00000 0.00001 0.00001 2.05278 R13 2.63928 0.00005 -0.00002 0.00001 -0.00001 2.63926 R14 2.05366 0.00000 0.00000 -0.00000 -0.00000 2.05366 R15 2.05499 0.00000 0.00000 0.00000 0.00001 2.05499 R16 2.29318 0.00001 0.00001 0.00000 0.00001 2.29318 R17 2.10503 -0.00000 -0.00001 0.00001 0.00000 2.10503 A1 1.93741 0.00001 0.00001 0.00003 0.00003 1.93744 A2 1.95010 0.00001 0.00004 0.00004 0.00009 1.95018 A3 1.93423 0.00000 -0.00001 0.00002 0.00001 1.93424 A4 1.86626 -0.00001 -0.00002 -0.00010 -0.00012 1.86613 A5 1.89303 -0.00000 -0.00005 0.00001 -0.00004 1.89298 A6 1.88006 -0.00000 0.00003 -0.00001 0.00003 1.88008 A7 2.12001 0.00006 0.00005 -0.00001 0.00003 2.12004 A8 2.10565 0.00006 -0.00002 0.00002 -0.00000 2.10565 A9 2.05751 -0.00013 -0.00002 -0.00001 -0.00003 2.05748 A10 2.10339 0.00025 0.00003 -0.00000 0.00002 2.10342 A11 2.12991 -0.00004 -0.00009 -0.00010 -0.00019 2.12972 A12 2.04220 0.00004 0.00009 0.00011 0.00020 2.04240 A13 2.10566 -0.00013 -0.00001 0.00000 -0.00001 2.10566 A14 2.08486 0.00006 -0.00001 -0.00001 -0.00002 2.08483 A15 2.09266 0.00007 0.00002 0.00001 0.00003 2.09269 A16 2.08184 -0.00001 -0.00000 0.00000 0.00000 2.08184 A17 2.09684 0.00001 0.00002 0.00000 0.00002 2.09686 A18 2.10450 0.00000 -0.00002 -0.00000 -0.00002 2.10448 A19 2.09582 0.00005 0.00000 -0.00000 -0.00000 2.09581 A20 2.09746 -0.00002 0.00000 0.00003 0.00003 2.09750 A21 2.08990 -0.00003 -0.00000 -0.00003 -0.00003 2.08987 A22 2.12124 -0.00000 0.00001 0.00001 0.00001 2.12125 A23 2.07554 0.00000 -0.00000 0.00002 0.00001 2.07556 A24 2.08632 0.00000 -0.00001 -0.00002 -0.00003 2.08629 A25 2.16722 0.00025 0.00003 0.00014 0.00017 2.16739 A26 2.01379 0.00019 -0.00002 -0.00013 -0.00015 2.01364 A27 2.09708 0.00021 0.00000 -0.00004 -0.00004 2.09704 D1 -1.05812 0.00004 -0.00037 0.00005 -0.00032 -1.05844 D2 2.08920 -0.00003 -0.00035 0.00007 -0.00028 2.08892 D3 1.02342 0.00003 -0.00037 -0.00003 -0.00040 1.02302 D4 -2.11244 -0.00004 -0.00035 -0.00001 -0.00036 -2.11280 D5 3.12029 0.00004 -0.00031 0.00001 -0.00030 3.11999 D6 -0.01558 -0.00003 -0.00029 0.00003 -0.00026 -0.01583 D7 3.10106 0.00089 0.00003 -0.00010 -0.00006 3.10099 D8 0.09635 -0.00127 -0.00018 -0.00015 -0.00033 0.09602 D9 -0.04611 0.00096 0.00001 -0.00012 -0.00011 -0.04622 D10 -3.05081 -0.00120 -0.00020 -0.00017 -0.00038 -3.05119 D11 -3.10812 -0.00032 -0.00003 0.00006 0.00003 -3.10809 D12 0.01925 -0.00017 -0.00002 0.00004 0.00002 0.01927 D13 0.03900 -0.00038 -0.00001 0.00008 0.00007 0.03907 D14 -3.11682 -0.00024 0.00000 0.00006 0.00007 -3.11675 D15 0.02318 -0.00098 -0.00001 0.00009 0.00008 0.02326 D16 -3.12188 -0.00084 -0.00001 0.00005 0.00004 -3.12184 D17 3.03457 0.00107 0.00018 0.00013 0.00031 3.03487 D18 -0.11050 0.00121 0.00018 0.00008 0.00026 -0.11023 D19 1.01958 -0.00584 0.00021 0.00004 0.00025 1.01983 D20 -2.23061 0.00103 0.00030 -0.00024 0.00005 -2.23055 D21 -1.98968 -0.00795 0.00000 0.00000 0.00000 -1.98968 D22 1.04332 -0.00108 0.00009 -0.00029 -0.00020 1.04313 D23 0.00843 0.00039 0.00001 -0.00002 -0.00002 0.00841 D24 -3.13533 0.00027 0.00005 0.00002 0.00006 -3.13527 D25 -3.12968 0.00025 0.00000 0.00003 0.00003 -3.12965 D26 0.00975 0.00012 0.00004 0.00006 0.00011 0.00985 D27 -0.01587 0.00020 0.00000 -0.00002 -0.00002 -0.01589 D28 3.12943 -0.00007 0.00001 -0.00003 -0.00002 3.12941 D29 3.12790 0.00032 -0.00004 -0.00006 -0.00010 3.12780 D30 -0.00998 0.00006 -0.00003 -0.00007 -0.00010 -0.01008 D31 -0.00841 -0.00020 -0.00000 -0.00001 -0.00001 -0.00842 D32 -3.13569 -0.00034 -0.00001 0.00000 -0.00000 -3.13570 D33 3.12949 0.00007 -0.00001 0.00000 -0.00001 3.12948 D34 0.00221 -0.00008 -0.00002 0.00001 -0.00001 0.00220 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.628936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5121 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4105 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3996 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4985 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3947 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0881 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3938 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2135 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1139 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.0053 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7324 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8232 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9287 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.4624 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.7192 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4676 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.6447 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 117.8869 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.5156 -DE/DX = 0.0003 ! ! A11 A(2,3,12) 122.0349 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.0092 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6456 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.4536 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 119.9005 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 119.2808 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1399 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5791 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0815 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1759 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7423 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5379 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9199 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5372 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1723 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 115.3817 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 120.1538 -DE/DX = 0.0002 ! ! D1 D(15,1,2,3) -60.6257 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.7025 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 58.6378 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.034 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 178.7793 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.8925 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.6775 -DE/DX = 0.0009 ! ! D8 D(1,2,3,12) 5.5206 -DE/DX = -0.0013 ! ! D9 D(7,2,3,4) -2.6419 -DE/DX = 0.001 ! ! D10 D(7,2,3,12) -174.7988 -DE/DX = -0.0012 ! ! D11 D(1,2,7,6) -178.0819 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 1.1029 -DE/DX = -0.0002 ! ! D13 D(3,2,7,6) 2.2348 -DE/DX = -0.0004 ! ! D14 D(3,2,7,8) -178.5805 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.3283 -DE/DX = -0.001 ! ! D16 D(2,3,4,11) -178.8705 -DE/DX = -0.0008 ! ! D17 D(12,3,4,5) 173.8678 -DE/DX = 0.0011 ! ! D18 D(12,3,4,11) -6.331 -DE/DX = 0.0012 ! ! D19 D(2,3,12,13) 58.4174 -DE/DX = -0.0058 ! ! D20 D(2,3,12,14) -127.8043 -DE/DX = 0.001 ! ! D21 D(4,3,12,13) -114.0002 -DE/DX = -0.008 ! ! D22 D(4,3,12,14) 59.7781 -DE/DX = -0.0011 ! ! D23 D(3,4,5,6) 0.4828 -DE/DX = 0.0004 ! ! D24 D(3,4,5,10) -179.6412 -DE/DX = 0.0003 ! ! D25 D(11,4,5,6) -179.3175 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.5585 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.9091 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.3033 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.2155 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.5721 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.482 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) -179.6619 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.3065 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) 0.1266 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01125649 RMS(Int)= 0.00773356 Iteration 2 RMS(Cart)= 0.00023383 RMS(Int)= 0.00772928 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00772928 Iteration 1 RMS(Cart)= 0.00477676 RMS(Int)= 0.00328813 Iteration 2 RMS(Cart)= 0.00203250 RMS(Int)= 0.00366795 Iteration 3 RMS(Cart)= 0.00086538 RMS(Int)= 0.00402298 Iteration 4 RMS(Cart)= 0.00036858 RMS(Int)= 0.00419984 Iteration 5 RMS(Cart)= 0.00015701 RMS(Int)= 0.00427914 Iteration 6 RMS(Cart)= 0.00006689 RMS(Int)= 0.00431359 Iteration 7 RMS(Cart)= 0.00002850 RMS(Int)= 0.00432839 Iteration 8 RMS(Cart)= 0.00001214 RMS(Int)= 0.00433471 Iteration 9 RMS(Cart)= 0.00000517 RMS(Int)= 0.00433741 Iteration 10 RMS(Cart)= 0.00000220 RMS(Int)= 0.00433856 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00433905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021991 -0.349132 0.020368 2 6 0 -0.010217 -0.157678 1.519872 3 6 0 1.176642 -0.005347 2.267535 4 6 0 1.117640 0.233074 3.645807 5 6 0 -0.108123 0.281216 4.309347 6 6 0 -1.282939 0.084970 3.586262 7 6 0 -1.227281 -0.134757 2.208568 8 1 0 -2.149885 -0.277236 1.650840 9 1 0 -2.245463 0.108936 4.090250 10 1 0 -0.142406 0.469536 5.378634 11 1 0 2.041127 0.376987 4.202994 12 6 0 2.518621 0.117952 1.612164 13 8 0 2.831145 1.029037 0.873611 14 1 0 3.298583 -0.578686 1.995833 15 1 0 0.488416 0.508299 -0.474710 16 1 0 0.601847 -1.236167 -0.263645 17 1 0 -0.989568 -0.471003 -0.377945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512020 0.000000 3 C 2.549738 1.410971 0.000000 4 C 3.831869 2.438103 1.399986 0.000000 5 C 4.337004 2.825488 2.429349 1.394667 0.000000 6 C 3.821896 2.438989 2.792264 2.405880 1.393398 7 C 2.528805 1.398597 2.408126 2.774817 2.416366 8 H 2.716736 2.147004 3.394116 3.862257 3.398282 9 H 4.681358 3.416760 3.878938 3.394614 2.155437 10 H 5.422939 3.911639 3.412381 2.155533 1.086285 11 H 4.700906 3.419506 2.153953 1.088116 2.154010 12 C 2.997523 2.545489 1.498540 2.472186 3.768453 13 O 3.243257 3.146313 2.397990 3.354807 4.582883 14 H 3.832912 3.369265 2.214762 2.852697 4.206831 15 H 1.094460 2.161138 2.873568 4.177359 4.826451 16 H 1.097145 2.172255 2.872660 4.208149 4.870191 17 H 1.093965 2.158474 3.450778 4.596372 4.828404 6 7 8 9 10 6 C 0.000000 7 C 1.396216 0.000000 8 H 2.151430 1.087455 0.000000 9 H 1.086753 2.153325 2.471636 0.000000 10 H 2.159005 3.404621 4.299313 2.492552 0.000000 11 H 3.393383 3.862915 4.950362 4.296443 2.481636 12 C 4.283691 3.801492 4.685362 5.370055 4.625038 13 O 5.017512 4.428019 5.207792 6.079910 5.426812 14 H 4.894920 4.552557 5.467696 5.966226 4.937866 15 H 4.450663 3.249172 3.477882 5.335958 5.887366 16 H 4.485488 3.266595 3.486665 5.373349 5.941267 17 H 4.013740 2.619087 2.345176 4.677432 5.894108 11 12 13 14 15 11 H 0.000000 12 C 2.647168 0.000000 13 O 3.483402 1.213757 0.000000 14 H 2.714050 1.113934 2.015603 0.000000 15 H 4.930423 2.937541 2.752729 3.896429 0.000000 16 H 4.962323 3.004383 3.375540 3.579093 1.760846 17 H 5.557806 4.076125 4.291196 4.902516 1.775622 16 17 16 H 0.000000 17 H 1.769503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7570335 1.4827585 1.0096103 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.3834653498 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.28D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.015083 0.016235 0.004283 Rot= 0.999996 -0.001846 0.001454 -0.001299 Ang= -0.31 deg. 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) = -384.876860042 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229291 -0.000280016 0.000271177 2 6 0.000304973 -0.000850267 0.000516958 3 6 -0.006266237 0.006670206 -0.006088230 4 6 0.002251850 -0.006209189 0.000787987 5 6 0.000074295 -0.000079095 -0.000151254 6 6 -0.000277805 0.000094445 0.000048351 7 6 -0.000097911 0.000050570 -0.000230740 8 1 -0.000012367 0.000023800 -0.000023636 9 1 0.000003765 -0.000037953 0.000001287 10 1 0.000112265 0.000003476 -0.000018557 11 1 0.000003501 -0.000028085 0.000064153 12 6 0.007551600 0.008746341 0.016151190 13 8 -0.003489220 -0.005968730 -0.008228602 14 1 -0.000489972 -0.002349864 -0.002810301 15 1 0.000022943 0.000257186 -0.000114334 16 1 -0.000021273 -0.000120373 -0.000038763 17 1 0.000100301 0.000077547 -0.000136687 ------------------------------------------------------------------- Cartesian Forces: Max 0.016151190 RMS 0.003678911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011505290 RMS 0.001832378 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00062 0.01046 0.01767 0.01997 0.02020 Eigenvalues --- 0.02178 0.02333 0.02399 0.02604 0.02788 Eigenvalues --- 0.04726 0.06084 0.06591 0.11891 0.13127 Eigenvalues --- 0.14180 0.14365 0.15497 0.15739 0.15894 Eigenvalues --- 0.15951 0.18186 0.20421 0.20937 0.22198 Eigenvalues --- 0.22842 0.25226 0.29927 0.32098 0.33005 Eigenvalues --- 0.33437 0.33530 0.34082 0.34915 0.35206 Eigenvalues --- 0.35291 0.35354 0.35617 0.42287 0.44067 Eigenvalues --- 0.47642 0.47924 0.49075 0.874941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71088458D-04 EMin= 6.23646484D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02788519 RMS(Int)= 0.00137117 Iteration 2 RMS(Cart)= 0.00126287 RMS(Int)= 0.00028322 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00028322 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85730 0.00003 0.00000 0.00020 0.00020 2.85750 R2 2.06823 0.00026 0.00000 0.00092 0.00092 2.06915 R3 2.07330 0.00010 0.00000 0.00047 0.00047 2.07377 R4 2.06729 -0.00005 0.00000 -0.00017 -0.00017 2.06712 R5 2.66635 -0.00080 0.00000 -0.00278 -0.00276 2.66359 R6 2.64296 -0.00005 0.00000 0.00058 0.00058 2.64355 R7 2.64559 -0.00072 0.00000 -0.00148 -0.00146 2.64413 R8 2.83183 0.00100 0.00000 0.00571 0.00571 2.83754 R9 2.63554 0.00004 0.00000 0.00040 0.00040 2.63594 R10 2.05624 0.00003 0.00000 -0.00032 -0.00032 2.05592 R11 2.63314 0.00051 0.00000 0.00090 0.00087 2.63401 R12 2.05278 -0.00002 0.00000 0.00012 0.00012 2.05290 R13 2.63847 0.00029 0.00000 0.00008 0.00005 2.63851 R14 2.05367 -0.00000 0.00000 -0.00006 -0.00006 2.05360 R15 2.05499 0.00002 0.00000 0.00010 0.00010 2.05509 R16 2.29367 -0.00037 0.00000 -0.00152 -0.00152 2.29215 R17 2.10503 0.00016 0.00000 -0.00010 -0.00010 2.10493 A1 1.93744 -0.00007 0.00000 0.00084 0.00084 1.93828 A2 1.95019 0.00002 0.00000 0.00067 0.00067 1.95085 A3 1.93424 0.00020 0.00000 0.00108 0.00108 1.93532 A4 1.86614 0.00006 0.00000 0.00059 0.00059 1.86673 A5 1.89298 -0.00014 0.00000 -0.00238 -0.00238 1.89060 A6 1.88008 -0.00009 0.00000 -0.00096 -0.00096 1.87912 A7 2.11912 -0.00051 0.00000 -0.00206 -0.00209 2.11703 A8 2.10477 0.00062 0.00000 0.00263 0.00260 2.10737 A9 2.05928 -0.00011 0.00000 -0.00055 -0.00050 2.05878 A10 2.09973 0.00107 0.00000 0.00391 0.00376 2.10349 A11 2.12990 0.00011 0.00000 -0.00547 -0.00576 2.12414 A12 2.04237 -0.00082 0.00000 0.00711 0.00685 2.04922 A13 2.10750 -0.00069 0.00000 -0.00312 -0.00307 2.10444 A14 2.08389 0.00040 0.00000 0.00232 0.00229 2.08618 A15 2.09177 0.00029 0.00000 0.00081 0.00078 2.09256 A16 2.08204 0.00013 0.00000 0.00126 0.00126 2.08330 A17 2.09676 -0.00018 0.00000 -0.00067 -0.00067 2.09609 A18 2.10438 0.00005 0.00000 -0.00059 -0.00059 2.10379 A19 2.09510 -0.00001 0.00000 -0.00012 -0.00015 2.09495 A20 2.09785 0.00001 0.00000 0.00012 0.00013 2.09798 A21 2.09022 0.00000 0.00000 0.00002 0.00003 2.09025 A22 2.12134 -0.00034 0.00000 -0.00079 -0.00079 2.12055 A23 2.07555 0.00016 0.00000 0.00029 0.00029 2.07584 A24 2.08618 0.00019 0.00000 0.00053 0.00053 2.08671 A25 2.16333 0.00073 0.00000 0.00123 -0.00018 2.16315 A26 2.00970 0.00144 0.00000 0.01010 0.00869 2.01839 A27 2.09292 0.00021 0.00000 0.00573 0.00431 2.09724 D1 -1.05892 0.00005 0.00000 0.01714 0.01715 -1.04177 D2 2.08940 -0.00009 0.00000 0.01525 0.01524 2.10464 D3 1.02255 0.00009 0.00000 0.01890 0.01891 1.04145 D4 -2.11232 -0.00004 0.00000 0.01700 0.01700 -2.09533 D5 3.11951 0.00013 0.00000 0.01886 0.01887 3.13838 D6 -0.01536 -0.00000 0.00000 0.01697 0.01696 0.00160 D7 3.08924 0.00110 0.00000 0.01100 0.01099 3.10024 D8 0.11269 -0.00143 0.00000 -0.03026 -0.03015 0.08255 D9 -0.05890 0.00123 0.00000 0.01286 0.01286 -0.04604 D10 -3.03545 -0.00129 0.00000 -0.02840 -0.02828 -3.06373 D11 -3.10393 -0.00041 0.00000 -0.00550 -0.00545 -3.10938 D12 0.02157 -0.00022 0.00000 -0.00310 -0.00308 0.01849 D13 0.04416 -0.00054 0.00000 -0.00733 -0.00729 0.03687 D14 -3.11352 -0.00035 0.00000 -0.00493 -0.00492 -3.11844 D15 0.03621 -0.00123 0.00000 -0.01040 -0.01043 0.02579 D16 -3.11077 -0.00105 0.00000 -0.00939 -0.00944 -3.12022 D17 3.02082 0.00125 0.00000 0.02769 0.02784 3.04866 D18 -0.12617 0.00142 0.00000 0.02870 0.02882 -0.09734 D19 1.09673 -0.00889 0.00000 0.03973 0.03969 1.13642 D20 -2.24417 0.00476 0.00000 0.13800 0.13804 -2.10614 D21 -1.88496 -0.01151 0.00000 0.00000 0.00000 -1.88496 D22 1.05732 0.00215 0.00000 0.09826 0.09835 1.15567 D23 0.00328 0.00046 0.00000 0.00188 0.00190 0.00518 D24 -3.13876 0.00033 0.00000 0.00284 0.00283 -3.13592 D25 -3.13290 0.00028 0.00000 0.00087 0.00091 -3.13198 D26 0.00825 0.00015 0.00000 0.00182 0.00184 0.01009 D27 -0.01854 0.00030 0.00000 0.00391 0.00389 -0.01465 D28 3.13030 -0.00008 0.00000 0.00086 0.00085 3.13114 D29 3.12350 0.00043 0.00000 0.00295 0.00296 3.12645 D30 -0.01085 0.00005 0.00000 -0.00010 -0.00009 -0.01093 D31 -0.00578 -0.00025 0.00000 -0.00110 -0.00111 -0.00689 D32 -3.13119 -0.00044 0.00000 -0.00352 -0.00350 -3.13468 D33 3.12860 0.00012 0.00000 0.00193 0.00191 3.13052 D34 0.00319 -0.00007 0.00000 -0.00048 -0.00047 0.00272 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.153045 0.001800 NO RMS Displacement 0.027919 0.001200 NO Predicted change in Energy=-3.994858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033541 -0.346376 0.026702 2 6 0 -0.008013 -0.149349 1.525360 3 6 0 1.173549 0.023702 2.274153 4 6 0 1.113697 0.254004 3.652986 5 6 0 -0.113974 0.285672 4.314432 6 6 0 -1.286448 0.079059 3.589549 7 6 0 -1.226884 -0.139408 2.211792 8 1 0 -2.146896 -0.293317 1.652723 9 1 0 -2.249605 0.091163 4.092684 10 1 0 -0.151748 0.470353 5.384301 11 1 0 2.034795 0.405246 4.211849 12 6 0 2.518341 0.125685 1.613988 13 8 0 2.845227 1.034269 0.879905 14 1 0 3.262856 -0.646266 1.914845 15 1 0 0.504740 0.508399 -0.469521 16 1 0 0.612173 -1.236514 -0.250992 17 1 0 -0.975220 -0.466322 -0.378974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512126 0.000000 3 C 2.547079 1.409512 0.000000 4 C 3.831074 2.438794 1.399215 0.000000 5 C 4.336574 2.824782 2.426743 1.394880 0.000000 6 C 3.823251 2.438738 2.790146 2.407349 1.393858 7 C 2.531033 1.398904 2.406776 2.776712 2.416683 8 H 2.720490 2.147503 3.392938 3.864205 3.398926 9 H 4.683632 3.416684 3.876801 3.395828 2.155904 10 H 5.422661 3.911025 3.410122 2.155368 1.086349 11 H 4.699512 3.420214 2.154527 1.087945 2.154537 12 C 2.986060 2.542827 1.501561 2.479316 3.774530 13 O 3.246493 3.155716 2.399934 3.361100 4.594915 14 H 3.752798 3.331248 2.223323 2.906975 4.246117 15 H 1.094946 2.162198 2.865307 4.174999 4.828936 16 H 1.097394 2.173014 2.877437 4.208826 4.866974 17 H 1.093873 2.159271 3.449117 4.597733 4.830663 6 7 8 9 10 6 C 0.000000 7 C 1.396242 0.000000 8 H 2.151820 1.087506 0.000000 9 H 1.086720 2.153341 2.472203 0.000000 10 H 2.159118 3.404782 4.299824 2.492601 0.000000 11 H 3.394748 3.864638 4.952137 4.297549 2.481905 12 C 4.287359 3.801889 4.684176 5.373866 4.632865 13 O 5.032429 4.442244 5.223124 6.096615 5.439618 14 H 4.901724 4.528007 5.427587 5.972772 4.994345 15 H 4.457437 3.256934 3.489677 5.345486 5.890642 16 H 4.481658 3.263599 3.482271 5.368428 5.937466 17 H 4.017895 2.623410 2.351712 4.683009 5.896678 11 12 13 14 15 11 H 0.000000 12 C 2.657227 0.000000 13 O 3.486305 1.212953 0.000000 14 H 2.808921 1.113879 2.017353 0.000000 15 H 4.926149 2.922682 2.752339 3.824351 0.000000 16 H 4.963485 2.994531 3.379632 3.473523 1.761822 17 H 5.558370 4.065383 4.293292 4.822372 1.774418 16 17 16 H 0.000000 17 H 1.769008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7684971 1.4765789 1.0073494 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2692067308 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.009343 0.003790 0.005622 Rot= 0.999999 0.000519 0.000775 -0.001066 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.877279765 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036474 0.000081930 -0.000081518 2 6 -0.000019443 -0.000362126 -0.000026980 3 6 -0.002249006 0.006149605 -0.003671605 4 6 0.000920671 -0.005246422 0.000864301 5 6 -0.000051537 0.000079038 0.000065363 6 6 0.000042294 -0.000030845 0.000000587 7 6 0.000012967 0.000053695 -0.000101453 8 1 0.000031000 0.000031179 -0.000026006 9 1 0.000010081 0.000008223 0.000019076 10 1 0.000041171 -0.000040413 -0.000008462 11 1 -0.000004939 0.000043512 0.000027644 12 6 0.003669204 0.002890648 0.008313886 13 8 -0.002264389 -0.003369665 -0.005195319 14 1 -0.000076149 -0.000202274 -0.000230768 15 1 -0.000033351 -0.000037618 0.000042847 16 1 -0.000026508 -0.000031827 0.000030403 17 1 -0.000038540 -0.000016641 -0.000021996 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313886 RMS 0.002077818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007245048 RMS 0.001083181 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.20D-04 DEPred=-3.99D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.1905D+00 5.7209D-01 Trust test= 1.05D+00 RLast= 1.91D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.01003 0.01753 0.01989 0.02025 Eigenvalues --- 0.02176 0.02332 0.02391 0.02604 0.02789 Eigenvalues --- 0.04584 0.06082 0.06585 0.11892 0.13130 Eigenvalues --- 0.14177 0.14360 0.15497 0.15745 0.15895 Eigenvalues --- 0.15949 0.18214 0.20460 0.20954 0.22211 Eigenvalues --- 0.22849 0.25248 0.29963 0.32100 0.33022 Eigenvalues --- 0.33437 0.33525 0.34082 0.34925 0.35206 Eigenvalues --- 0.35291 0.35355 0.35619 0.42300 0.44088 Eigenvalues --- 0.47653 0.47936 0.49073 0.874951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.21037417D-06 EMin= 6.24484254D-04 Quartic linear search produced a step of 0.11224. Iteration 1 RMS(Cart)= 0.00701191 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00004715 RMS(Int)= 0.00003537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003537 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85750 0.00003 0.00002 0.00001 0.00003 2.85753 R2 2.06915 -0.00006 0.00010 -0.00042 -0.00031 2.06883 R3 2.07377 0.00000 0.00005 0.00022 0.00027 2.07405 R4 2.06712 0.00005 -0.00002 0.00013 0.00011 2.06723 R5 2.66359 0.00004 -0.00031 0.00041 0.00010 2.66370 R6 2.64355 -0.00009 0.00007 -0.00018 -0.00011 2.64344 R7 2.64413 -0.00007 -0.00016 -0.00000 -0.00016 2.64397 R8 2.83754 -0.00013 0.00064 -0.00078 -0.00014 2.83740 R9 2.63594 -0.00001 0.00005 0.00005 0.00009 2.63603 R10 2.05592 0.00002 -0.00004 0.00001 -0.00002 2.05590 R11 2.63401 0.00007 0.00010 -0.00014 -0.00005 2.63396 R12 2.05290 -0.00002 0.00001 -0.00005 -0.00004 2.05286 R13 2.63851 0.00013 0.00001 0.00016 0.00016 2.63867 R14 2.05360 -0.00000 -0.00001 0.00001 0.00001 2.05361 R15 2.05509 -0.00002 0.00001 -0.00007 -0.00006 2.05503 R16 2.29215 0.00001 -0.00017 0.00011 -0.00006 2.29209 R17 2.10493 0.00003 -0.00001 0.00010 0.00009 2.10501 A1 1.93828 -0.00001 0.00009 0.00048 0.00057 1.93885 A2 1.95085 -0.00005 0.00008 -0.00076 -0.00068 1.95017 A3 1.93532 0.00001 0.00012 -0.00005 0.00007 1.93539 A4 1.86673 0.00004 0.00007 0.00061 0.00068 1.86740 A5 1.89060 0.00001 -0.00027 0.00035 0.00008 1.89069 A6 1.87912 -0.00001 -0.00011 -0.00061 -0.00072 1.87841 A7 2.11703 0.00016 -0.00023 0.00049 0.00025 2.11728 A8 2.10737 0.00000 0.00029 -0.00025 0.00003 2.10740 A9 2.05878 -0.00016 -0.00006 -0.00024 -0.00029 2.05849 A10 2.10349 0.00029 0.00042 0.00011 0.00051 2.10399 A11 2.12414 0.00001 -0.00065 0.00014 -0.00055 2.12359 A12 2.04922 -0.00010 0.00077 0.00040 0.00112 2.05034 A13 2.10444 -0.00013 -0.00034 0.00015 -0.00019 2.10425 A14 2.08618 0.00010 0.00026 0.00007 0.00032 2.08650 A15 2.09256 0.00003 0.00009 -0.00021 -0.00013 2.09243 A16 2.08330 -0.00004 0.00014 -0.00021 -0.00007 2.08323 A17 2.09609 -0.00002 -0.00008 -0.00024 -0.00032 2.09577 A18 2.10379 0.00006 -0.00007 0.00046 0.00039 2.10418 A19 2.09495 0.00009 -0.00002 0.00016 0.00014 2.09509 A20 2.09798 -0.00007 0.00001 -0.00013 -0.00011 2.09787 A21 2.09025 -0.00002 0.00000 -0.00004 -0.00003 2.09022 A22 2.12055 -0.00001 -0.00009 0.00017 0.00008 2.12063 A23 2.07584 -0.00003 0.00003 -0.00024 -0.00021 2.07563 A24 2.08671 0.00005 0.00006 0.00008 0.00014 2.08685 A25 2.16315 0.00022 -0.00002 0.00060 0.00041 2.16355 A26 2.01839 0.00018 0.00098 -0.00061 0.00019 2.01858 A27 2.09724 0.00017 0.00048 -0.00006 0.00025 2.09749 D1 -1.04177 0.00005 0.00192 0.01606 0.01798 -1.02379 D2 2.10464 -0.00004 0.00171 0.01579 0.01750 2.12213 D3 1.04145 0.00007 0.00212 0.01665 0.01877 1.06022 D4 -2.09533 -0.00002 0.00191 0.01638 0.01828 -2.07704 D5 3.13838 0.00004 0.00212 0.01533 0.01745 -3.12735 D6 0.00160 -0.00005 0.00190 0.01506 0.01696 0.01856 D7 3.10024 0.00085 0.00123 0.00385 0.00508 3.10532 D8 0.08255 -0.00115 -0.00338 -0.00255 -0.00592 0.07663 D9 -0.04604 0.00094 0.00144 0.00411 0.00556 -0.04048 D10 -3.06373 -0.00106 -0.00317 -0.00228 -0.00544 -3.06917 D11 -3.10938 -0.00031 -0.00061 -0.00264 -0.00324 -3.11262 D12 0.01849 -0.00017 -0.00035 -0.00213 -0.00247 0.01602 D13 0.03687 -0.00040 -0.00082 -0.00290 -0.00372 0.03315 D14 -3.11844 -0.00026 -0.00055 -0.00240 -0.00295 -3.12139 D15 0.02579 -0.00094 -0.00117 -0.00315 -0.00432 0.02146 D16 -3.12022 -0.00078 -0.00106 -0.00120 -0.00226 -3.12248 D17 3.04866 0.00098 0.00313 0.00296 0.00611 3.05477 D18 -0.09734 0.00114 0.00324 0.00491 0.00817 -0.08918 D19 1.13642 -0.00528 0.00445 0.00619 0.01064 1.14705 D20 -2.10614 0.00127 0.01549 0.00536 0.02086 -2.08528 D21 -1.88496 -0.00725 0.00000 0.00000 0.00000 -1.88496 D22 1.15567 -0.00069 0.01104 -0.00082 0.01022 1.16589 D23 0.00518 0.00036 0.00021 0.00084 0.00106 0.00624 D24 -3.13592 0.00024 0.00032 -0.00016 0.00016 -3.13577 D25 -3.13198 0.00020 0.00010 -0.00112 -0.00101 -3.13299 D26 0.01009 0.00008 0.00021 -0.00212 -0.00191 0.00818 D27 -0.01465 0.00019 0.00044 0.00039 0.00083 -0.01383 D28 3.13114 -0.00005 0.00010 0.00052 0.00062 3.13176 D29 3.12645 0.00032 0.00033 0.00140 0.00173 3.12819 D30 -0.01093 0.00007 -0.00001 0.00153 0.00152 -0.00941 D31 -0.00689 -0.00017 -0.00012 0.00068 0.00055 -0.00633 D32 -3.13468 -0.00031 -0.00039 0.00017 -0.00022 -3.13490 D33 3.13052 0.00007 0.00021 0.00055 0.00076 3.13128 D34 0.00272 -0.00006 -0.00005 0.00004 -0.00001 0.00272 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.026538 0.001800 NO RMS Displacement 0.007014 0.001200 NO Predicted change in Energy=-6.005184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034597 -0.347181 0.027250 2 6 0 -0.007600 -0.147552 1.525562 3 6 0 1.173207 0.031293 2.274286 4 6 0 1.113206 0.257872 3.653643 5 6 0 -0.114535 0.285200 4.315254 6 6 0 -1.286443 0.076715 3.590043 7 6 0 -1.226425 -0.140283 2.211989 8 1 0 -2.145991 -0.295873 1.652711 9 1 0 -2.249616 0.086015 4.093212 10 1 0 -0.152308 0.467172 5.385567 11 1 0 2.033802 0.411548 4.212648 12 6 0 2.518128 0.129517 1.613978 13 8 0 2.848941 1.038484 0.882188 14 1 0 3.256433 -0.652262 1.904762 15 1 0 0.518783 0.499782 -0.469500 16 1 0 0.600776 -1.246463 -0.247201 17 1 0 -0.974826 -0.453986 -0.380609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512141 0.000000 3 C 2.547322 1.409567 0.000000 4 C 3.831477 2.439119 1.399130 0.000000 5 C 4.336949 2.825083 2.426582 1.394928 0.000000 6 C 3.823392 2.438814 2.789831 2.407318 1.393831 7 C 2.531021 1.398846 2.406565 2.776827 2.416829 8 H 2.720242 2.147296 3.392708 3.864289 3.399058 9 H 4.683731 3.416726 3.876494 3.395781 2.155817 10 H 5.423068 3.911325 3.409846 2.155201 1.086329 11 H 4.700005 3.420576 2.154637 1.087933 2.154494 12 C 2.985444 2.542418 1.501489 2.480023 3.775189 13 O 3.251388 3.159184 2.400095 3.362008 4.597345 14 H 3.741438 3.324521 2.223427 2.912104 4.248851 15 H 1.094780 2.162497 2.859391 4.172789 4.831254 16 H 1.097538 2.172652 2.884135 4.212148 4.865559 17 H 1.093933 2.159378 3.449349 4.598022 4.830903 6 7 8 9 10 6 C 0.000000 7 C 1.396325 0.000000 8 H 2.151953 1.087475 0.000000 9 H 1.086724 2.153400 2.472372 0.000000 10 H 2.159312 3.405045 4.300143 2.492823 0.000000 11 H 3.394668 3.864742 4.952210 4.297430 2.481513 12 C 4.287468 3.801591 4.683638 5.374000 4.633587 13 O 5.035760 4.445950 5.227194 6.100259 5.441904 14 H 4.899928 4.522447 5.420030 5.970841 4.998865 15 H 4.462927 3.262793 3.498266 5.352904 5.893491 16 H 4.476253 3.257286 3.472465 5.360916 5.935635 17 H 4.018062 2.623600 2.351811 4.683136 5.896936 11 12 13 14 15 11 H 0.000000 12 C 2.658420 0.000000 13 O 3.485608 1.212920 0.000000 14 H 2.820080 1.113925 2.017506 0.000000 15 H 4.921948 2.911247 2.747161 3.802506 0.000000 16 H 4.969186 3.005586 3.398639 3.469371 1.762246 17 H 5.558686 4.064429 4.294568 4.813085 1.774385 16 17 16 H 0.000000 17 H 1.768711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7683843 1.4756502 1.0067168 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2299844697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.002143 0.001849 0.000618 Rot= 1.000000 -0.000015 0.000136 -0.000462 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.877286002 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007948 -0.000013478 -0.000063722 2 6 0.000014628 -0.000026068 0.000001965 3 6 -0.002067275 0.005571013 -0.003367718 4 6 0.000775893 -0.004878163 0.000815192 5 6 0.000024198 0.000003019 0.000021965 6 6 -0.000017666 -0.000021409 -0.000034575 7 6 -0.000002530 0.000016219 0.000019916 8 1 0.000001914 0.000003988 -0.000010718 9 1 0.000005122 0.000007794 0.000009427 10 1 -0.000007983 -0.000001631 -0.000003094 11 1 0.000004685 0.000004988 0.000007110 12 6 0.003420359 0.002442784 0.007424232 13 8 -0.002135016 -0.003118932 -0.004857086 14 1 0.000003884 -0.000002327 0.000002734 15 1 -0.000011466 -0.000004159 0.000007520 16 1 -0.000006661 0.000014807 0.000015188 17 1 -0.000010035 0.000001555 0.000011664 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424232 RMS 0.001891090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006740123 RMS 0.001006018 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 43 out of 61 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 DE= -6.24D-06 DEPred=-6.01D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 1.1905D+00 1.6064D-01 Trust test= 1.04D+00 RLast= 5.35D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00064 0.00951 0.01740 0.01984 0.02025 Eigenvalues --- 0.02176 0.02331 0.02386 0.02604 0.02789 Eigenvalues --- 0.04649 0.06084 0.06583 0.11895 0.13134 Eigenvalues --- 0.14168 0.14359 0.15496 0.15749 0.15893 Eigenvalues --- 0.15962 0.18219 0.20483 0.20956 0.22211 Eigenvalues --- 0.22852 0.25191 0.29973 0.32100 0.32994 Eigenvalues --- 0.33433 0.33525 0.34083 0.34873 0.35206 Eigenvalues --- 0.35291 0.35346 0.35606 0.42301 0.44113 Eigenvalues --- 0.47632 0.47940 0.49044 0.874971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.89795760D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87305 0.12695 Iteration 1 RMS(Cart)= 0.00133501 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85753 0.00003 -0.00000 0.00010 0.00009 2.85763 R2 2.06883 -0.00001 0.00004 -0.00002 0.00002 2.06885 R3 2.07405 -0.00002 -0.00003 -0.00006 -0.00010 2.07395 R4 2.06723 0.00000 -0.00001 0.00002 0.00001 2.06724 R5 2.66370 -0.00002 -0.00001 0.00000 -0.00001 2.66368 R6 2.64344 0.00000 0.00001 0.00001 0.00003 2.64346 R7 2.64397 -0.00005 0.00002 -0.00003 -0.00001 2.64396 R8 2.83740 -0.00002 0.00002 -0.00010 -0.00008 2.83732 R9 2.63603 -0.00000 -0.00001 -0.00001 -0.00002 2.63601 R10 2.05590 0.00001 0.00000 0.00002 0.00002 2.05591 R11 2.63396 0.00006 0.00001 0.00005 0.00006 2.63402 R12 2.05286 -0.00000 0.00000 -0.00001 -0.00001 2.05285 R13 2.63867 0.00003 -0.00002 -0.00002 -0.00004 2.63863 R14 2.05361 -0.00000 -0.00000 0.00000 0.00000 2.05361 R15 2.05503 0.00000 0.00001 0.00000 0.00001 2.05504 R16 2.29209 0.00001 0.00001 0.00001 0.00001 2.29210 R17 2.10501 0.00000 -0.00001 0.00002 0.00001 2.10502 A1 1.93885 0.00000 -0.00007 0.00004 -0.00003 1.93882 A2 1.95017 -0.00001 0.00009 -0.00006 0.00003 1.95020 A3 1.93539 -0.00002 -0.00001 -0.00013 -0.00014 1.93525 A4 1.86740 0.00001 -0.00009 0.00011 0.00002 1.86743 A5 1.89069 0.00001 -0.00001 -0.00003 -0.00004 1.89065 A6 1.87841 0.00001 0.00009 0.00007 0.00016 1.87857 A7 2.11728 0.00009 -0.00003 0.00020 0.00017 2.11746 A8 2.10740 0.00001 -0.00000 -0.00011 -0.00012 2.10729 A9 2.05849 -0.00010 0.00004 -0.00009 -0.00005 2.05844 A10 2.10399 0.00019 -0.00006 0.00015 0.00009 2.10408 A11 2.12359 0.00002 0.00007 -0.00010 -0.00003 2.12355 A12 2.05034 -0.00003 -0.00014 0.00011 -0.00003 2.05031 A13 2.10425 -0.00009 0.00002 -0.00006 -0.00004 2.10421 A14 2.08650 0.00005 -0.00004 0.00005 0.00001 2.08651 A15 2.09243 0.00004 0.00002 0.00001 0.00003 2.09246 A16 2.08323 -0.00001 0.00001 -0.00002 -0.00002 2.08322 A17 2.09577 0.00002 0.00004 0.00004 0.00008 2.09585 A18 2.10418 -0.00000 -0.00005 -0.00002 -0.00007 2.10411 A19 2.09509 0.00004 -0.00002 0.00005 0.00003 2.09511 A20 2.09787 -0.00003 0.00001 -0.00012 -0.00011 2.09776 A21 2.09022 -0.00001 0.00000 0.00007 0.00008 2.09030 A22 2.12063 0.00000 -0.00001 0.00001 0.00000 2.12064 A23 2.07563 -0.00001 0.00003 -0.00008 -0.00006 2.07558 A24 2.08685 0.00001 -0.00002 0.00007 0.00005 2.08690 A25 2.16355 0.00018 -0.00005 0.00008 0.00003 2.16358 A26 2.01858 0.00014 -0.00002 0.00002 -0.00000 2.01858 A27 2.09749 0.00014 -0.00003 0.00001 -0.00002 2.09746 D1 -1.02379 0.00003 -0.00228 -0.00119 -0.00348 -1.02726 D2 2.12213 -0.00004 -0.00222 -0.00159 -0.00382 2.11831 D3 1.06022 0.00003 -0.00238 -0.00106 -0.00345 1.05678 D4 -2.07704 -0.00003 -0.00232 -0.00147 -0.00379 -2.08083 D5 -3.12735 0.00003 -0.00222 -0.00110 -0.00331 -3.13067 D6 0.01856 -0.00004 -0.00215 -0.00150 -0.00365 0.01491 D7 3.10532 0.00076 -0.00064 0.00060 -0.00004 3.10527 D8 0.07663 -0.00107 0.00075 -0.00108 -0.00033 0.07630 D9 -0.04048 0.00082 -0.00071 0.00099 0.00029 -0.04020 D10 -3.06917 -0.00101 0.00069 -0.00069 -0.00000 -3.06917 D11 -3.11262 -0.00027 0.00041 -0.00034 0.00007 -3.11255 D12 0.01602 -0.00015 0.00031 -0.00018 0.00013 0.01616 D13 0.03315 -0.00033 0.00047 -0.00073 -0.00026 0.03289 D14 -3.12139 -0.00021 0.00037 -0.00057 -0.00019 -3.12158 D15 0.02146 -0.00084 0.00055 -0.00071 -0.00016 0.02131 D16 -3.12248 -0.00072 0.00029 -0.00035 -0.00006 -3.12254 D17 3.05477 0.00092 -0.00078 0.00090 0.00012 3.05489 D18 -0.08918 0.00104 -0.00104 0.00126 0.00022 -0.08896 D19 1.14705 -0.00495 -0.00135 0.00163 0.00029 1.14734 D20 -2.08528 0.00089 -0.00265 0.00299 0.00034 -2.08494 D21 -1.88496 -0.00674 -0.00000 0.00000 0.00000 -1.88496 D22 1.16589 -0.00090 -0.00130 0.00135 0.00006 1.16595 D23 0.00624 0.00033 -0.00013 0.00012 -0.00001 0.00623 D24 -3.13577 0.00023 -0.00002 0.00005 0.00003 -3.13574 D25 -3.13299 0.00021 0.00013 -0.00024 -0.00011 -3.13310 D26 0.00818 0.00010 0.00024 -0.00031 -0.00007 0.00812 D27 -0.01383 0.00017 -0.00010 0.00015 0.00004 -0.01378 D28 3.13176 -0.00005 -0.00008 0.00023 0.00015 3.13191 D29 3.12819 0.00028 -0.00022 0.00022 0.00000 3.12819 D30 -0.00941 0.00005 -0.00019 0.00030 0.00011 -0.00931 D31 -0.00633 -0.00017 -0.00007 0.00016 0.00009 -0.00624 D32 -3.13490 -0.00029 0.00003 0.00000 0.00003 -3.13487 D33 3.13128 0.00005 -0.00010 0.00008 -0.00001 3.13127 D34 0.00272 -0.00006 0.00000 -0.00008 -0.00008 0.00264 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006138 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy=-4.599728D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034515 -0.347116 0.027157 2 6 0 -0.007520 -0.147590 1.525537 3 6 0 1.173233 0.031182 2.274350 4 6 0 1.113262 0.257701 3.653714 5 6 0 -0.114498 0.285230 4.315259 6 6 0 -1.286426 0.077017 3.589940 7 6 0 -1.226394 -0.139956 2.211904 8 1 0 -2.145946 -0.295303 1.652526 9 1 0 -2.249590 0.086633 4.093123 10 1 0 -0.152383 0.467173 5.385568 11 1 0 2.033877 0.411259 4.212738 12 6 0 2.518184 0.129022 1.614145 13 8 0 2.849358 1.037920 0.882421 14 1 0 3.256211 -0.653043 1.904885 15 1 0 0.515535 0.501503 -0.469861 16 1 0 0.603549 -1.244435 -0.247608 17 1 0 -0.974837 -0.457197 -0.380016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512190 0.000000 3 C 2.547482 1.409560 0.000000 4 C 3.831633 2.439170 1.399125 0.000000 5 C 4.337036 2.825124 2.426541 1.394918 0.000000 6 C 3.823374 2.438812 2.789767 2.407325 1.393863 7 C 2.530993 1.398861 2.406533 2.776858 2.416857 8 H 2.720095 2.147279 3.392669 3.864324 3.399110 9 H 4.683732 3.416758 3.876432 3.395750 2.155783 10 H 5.423151 3.911363 3.409842 2.155239 1.086324 11 H 4.700177 3.420623 2.154649 1.087943 2.154509 12 C 2.985607 2.542351 1.501445 2.479961 3.775107 13 O 3.251637 3.159238 2.400080 3.361969 4.597321 14 H 3.741494 3.324354 2.223391 2.912059 4.248758 15 H 1.094789 2.162526 2.860850 4.173797 4.831261 16 H 1.097486 2.172675 2.883056 4.211476 4.865719 17 H 1.093938 2.159326 3.449403 4.598066 4.830837 6 7 8 9 10 6 C 0.000000 7 C 1.396304 0.000000 8 H 2.151969 1.087479 0.000000 9 H 1.086725 2.153429 2.472475 0.000000 10 H 2.159296 3.405033 4.300148 2.492690 0.000000 11 H 3.394702 3.864782 4.952255 4.297415 2.481609 12 C 4.287368 3.801517 4.683549 5.373899 4.633563 13 O 5.035742 4.445973 5.227198 6.100231 5.441924 14 H 4.899791 4.522308 5.419868 5.970708 4.998855 15 H 4.461976 3.261541 3.496127 5.351528 5.893500 16 H 4.477165 3.258491 3.474346 5.362283 5.935799 17 H 4.017837 2.623351 2.351367 4.682917 5.896851 11 12 13 14 15 11 H 0.000000 12 C 2.658364 0.000000 13 O 3.485503 1.212927 0.000000 14 H 2.820111 1.113930 2.017503 0.000000 15 H 4.923437 2.914176 2.750115 3.805745 0.000000 16 H 4.968083 3.003055 3.395551 3.466928 1.762226 17 H 5.558774 4.064669 4.295764 4.812577 1.774370 16 17 16 H 0.000000 17 H 1.768778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7681771 1.4756952 1.0067058 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.2280132549 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000244 0.000039 0.000005 Rot= 1.000000 -0.000001 0.000020 0.000076 Ang= -0.01 deg. 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) = -384.877286051 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000377 0.000008521 -0.000013750 2 6 -0.000004538 -0.000006152 0.000003398 3 6 -0.002062246 0.005545158 -0.003379411 4 6 0.000766834 -0.004864693 0.000821362 5 6 -0.000001088 -0.000000113 0.000004722 6 6 -0.000003753 -0.000002432 -0.000004747 7 6 0.000001863 0.000002939 0.000005935 8 1 0.000000905 0.000000365 -0.000002681 9 1 0.000001513 0.000001217 0.000001775 10 1 -0.000001224 -0.000001679 -0.000000017 11 1 -0.000000675 0.000000077 0.000002895 12 6 0.003447863 0.002447574 0.007397529 13 8 -0.002147370 -0.003124566 -0.004849934 14 1 0.000002528 -0.000001557 0.000003056 15 1 0.000001708 -0.000002403 0.000004181 16 1 -0.000000026 0.000000175 0.000001900 17 1 -0.000001916 -0.000002430 0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.007397529 RMS 0.001888294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006737469 RMS 0.001005555 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 43 out of 61 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= -4.93D-08 DEPred=-4.60D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.83D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00068 0.00945 0.01741 0.01980 0.02018 Eigenvalues --- 0.02175 0.02322 0.02387 0.02595 0.02790 Eigenvalues --- 0.04533 0.06089 0.06619 0.11848 0.13059 Eigenvalues --- 0.13961 0.14419 0.15506 0.15528 0.15821 Eigenvalues --- 0.15943 0.18224 0.20443 0.21101 0.22210 Eigenvalues --- 0.22855 0.23976 0.29983 0.32103 0.33028 Eigenvalues --- 0.33396 0.33617 0.34073 0.34491 0.35207 Eigenvalues --- 0.35278 0.35305 0.35587 0.42290 0.43963 Eigenvalues --- 0.47355 0.47952 0.49017 0.875201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.20620501D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98857 0.01512 -0.00369 Iteration 1 RMS(Cart)= 0.00006627 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85763 0.00000 -0.00000 0.00002 0.00002 2.85764 R2 2.06885 -0.00000 -0.00000 -0.00001 -0.00001 2.06884 R3 2.07395 -0.00000 0.00000 -0.00000 -0.00000 2.07395 R4 2.06724 0.00000 0.00000 -0.00000 0.00000 2.06724 R5 2.66368 -0.00004 0.00000 0.00000 0.00000 2.66369 R6 2.64346 -0.00000 -0.00000 -0.00000 -0.00000 2.64346 R7 2.64396 -0.00004 -0.00000 -0.00001 -0.00001 2.64396 R8 2.83732 0.00000 0.00000 -0.00000 -0.00000 2.83732 R9 2.63601 0.00000 0.00000 0.00001 0.00001 2.63602 R10 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05592 R11 2.63402 0.00004 -0.00000 0.00000 0.00000 2.63402 R12 2.05285 -0.00000 -0.00000 -0.00000 -0.00000 2.05285 R13 2.63863 0.00004 0.00000 -0.00001 -0.00001 2.63863 R14 2.05361 -0.00000 -0.00000 -0.00000 -0.00000 2.05361 R15 2.05504 0.00000 -0.00000 0.00000 0.00000 2.05504 R16 2.29210 -0.00000 -0.00000 -0.00000 -0.00000 2.29210 R17 2.10502 0.00000 0.00000 0.00001 0.00001 2.10504 A1 1.93882 -0.00000 0.00000 -0.00001 -0.00001 1.93882 A2 1.95020 -0.00000 -0.00000 -0.00003 -0.00003 1.95016 A3 1.93525 -0.00000 0.00000 -0.00003 -0.00003 1.93522 A4 1.86743 0.00000 0.00000 0.00001 0.00002 1.86744 A5 1.89065 0.00001 0.00000 0.00005 0.00006 1.89070 A6 1.87857 0.00000 -0.00000 0.00001 0.00000 1.87857 A7 2.11746 0.00005 -0.00000 0.00000 0.00000 2.11746 A8 2.10729 0.00004 0.00000 -0.00000 0.00000 2.10729 A9 2.05844 -0.00009 -0.00000 -0.00000 -0.00000 2.05844 A10 2.10408 0.00017 0.00000 -0.00000 -0.00000 2.10408 A11 2.12355 0.00001 -0.00000 0.00006 0.00006 2.12362 A12 2.05031 -0.00001 0.00000 -0.00006 -0.00005 2.05026 A13 2.10421 -0.00009 -0.00000 0.00001 0.00001 2.10422 A14 2.08651 0.00005 0.00000 0.00001 0.00001 2.08653 A15 2.09246 0.00004 -0.00000 -0.00002 -0.00002 2.09244 A16 2.08322 -0.00001 -0.00000 -0.00000 -0.00000 2.08322 A17 2.09585 0.00001 -0.00000 0.00001 0.00001 2.09587 A18 2.10411 0.00000 0.00000 -0.00001 -0.00001 2.10410 A19 2.09511 0.00003 0.00000 -0.00000 -0.00000 2.09511 A20 2.09776 -0.00002 0.00000 -0.00002 -0.00002 2.09774 A21 2.09030 -0.00001 -0.00000 0.00002 0.00002 2.09032 A22 2.12064 -0.00000 0.00000 0.00001 0.00001 2.12065 A23 2.07558 -0.00000 -0.00000 -0.00002 -0.00002 2.07556 A24 2.08690 0.00001 -0.00000 0.00001 0.00001 2.08691 A25 2.16358 0.00016 0.00000 0.00006 0.00006 2.16364 A26 2.01858 0.00015 0.00000 -0.00005 -0.00005 2.01854 A27 2.09746 0.00015 0.00000 -0.00002 -0.00002 2.09744 D1 -1.02726 0.00003 0.00011 0.00004 0.00015 -1.02712 D2 2.11831 -0.00003 0.00011 0.00000 0.00011 2.11843 D3 1.05678 0.00003 0.00011 0.00003 0.00014 1.05691 D4 -2.08083 -0.00003 0.00011 -0.00001 0.00010 -2.08073 D5 -3.13067 0.00003 0.00010 -0.00000 0.00010 -3.13057 D6 0.01491 -0.00003 0.00010 -0.00004 0.00006 0.01497 D7 3.10527 0.00076 0.00002 0.00001 0.00002 3.10530 D8 0.07630 -0.00107 -0.00002 -0.00004 -0.00006 0.07624 D9 -0.04020 0.00082 0.00002 0.00004 0.00006 -0.04014 D10 -3.06917 -0.00101 -0.00002 -0.00000 -0.00002 -3.06920 D11 -3.11255 -0.00026 -0.00001 -0.00001 -0.00002 -3.11258 D12 0.01616 -0.00015 -0.00001 0.00000 -0.00001 0.01615 D13 0.03289 -0.00032 -0.00001 -0.00005 -0.00006 0.03284 D14 -3.12158 -0.00021 -0.00001 -0.00004 -0.00004 -3.12163 D15 0.02131 -0.00084 -0.00001 -0.00001 -0.00002 0.02128 D16 -3.12254 -0.00072 -0.00001 -0.00001 -0.00002 -3.12256 D17 3.05489 0.00092 0.00002 0.00004 0.00006 3.05495 D18 -0.08896 0.00103 0.00003 0.00004 0.00007 -0.08889 D19 1.14734 -0.00495 0.00004 0.00004 0.00008 1.14742 D20 -2.08494 0.00088 0.00007 -0.00007 0.00001 -2.08493 D21 -1.88496 -0.00674 -0.00000 0.00000 0.00000 -1.88496 D22 1.16595 -0.00090 0.00004 -0.00011 -0.00008 1.16588 D23 0.00623 0.00033 0.00000 -0.00002 -0.00001 0.00622 D24 -3.13574 0.00022 0.00000 -0.00001 -0.00001 -3.13575 D25 -3.13310 0.00021 -0.00000 -0.00002 -0.00002 -3.13312 D26 0.00812 0.00010 -0.00001 -0.00001 -0.00002 0.00810 D27 -0.01378 0.00017 0.00000 0.00001 0.00001 -0.01377 D28 3.13191 -0.00006 0.00000 0.00004 0.00004 3.13195 D29 3.12819 0.00028 0.00001 0.00001 0.00001 3.12820 D30 -0.00931 0.00005 0.00000 0.00003 0.00004 -0.00927 D31 -0.00624 -0.00017 0.00000 0.00002 0.00002 -0.00622 D32 -3.13487 -0.00029 -0.00000 0.00001 0.00001 -3.13486 D33 3.13127 0.00006 0.00000 -0.00000 -0.00000 3.13127 D34 0.00264 -0.00006 0.00000 -0.00001 -0.00001 0.00263 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.498980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3949 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2129 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1139 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.0864 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7381 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8816 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9957 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.326 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6341 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3213 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7385 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9398 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.5549 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.6707 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.4741 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5625 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.5485 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.8889 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3596 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0836 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5568 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0412 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.193 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7654 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5035 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9219 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5705 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.9642 -DE/DX = 0.0002 ! ! A26 A(3,12,14) 115.6562 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1757 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -58.8578 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.3705 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.5488 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.2228 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.374 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.8543 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.919 -DE/DX = 0.0008 ! ! D8 D(1,2,3,12) 4.3715 -DE/DX = -0.0011 ! ! D9 D(7,2,3,4) -2.3031 -DE/DX = 0.0008 ! ! D10 D(7,2,3,12) -175.8506 -DE/DX = -0.001 ! ! D11 D(1,2,7,6) -178.3362 -DE/DX = -0.0003 ! ! D12 D(1,2,7,8) 0.9257 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.8847 -DE/DX = -0.0003 ! ! D14 D(3,2,7,8) -178.8535 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 1.2207 -DE/DX = -0.0008 ! ! D16 D(2,3,4,11) -178.9084 -DE/DX = -0.0007 ! ! D17 D(12,3,4,5) 175.0321 -DE/DX = 0.0009 ! ! D18 D(12,3,4,11) -5.097 -DE/DX = 0.001 ! ! D19 D(2,3,12,13) 65.7378 -DE/DX = -0.005 ! ! D20 D(2,3,12,14) -119.458 -DE/DX = 0.0009 ! ! D21 D(4,3,12,13) -108.0002 -DE/DX = -0.0067 ! ! D22 D(4,3,12,14) 66.8041 -DE/DX = -0.0009 ! ! D23 D(3,4,5,6) 0.3569 -DE/DX = 0.0003 ! ! D24 D(3,4,5,10) -179.6646 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.5135 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.465 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.7897 -DE/DX = 0.0002 ! ! D28 D(4,5,6,9) 179.4453 -DE/DX = -0.0001 ! ! D29 D(10,5,6,7) 179.2319 -DE/DX = 0.0003 ! ! D30 D(10,5,6,9) -0.5332 -DE/DX = 0.0001 ! ! D31 D(5,6,7,2) -0.3575 -DE/DX = -0.0002 ! ! D32 D(5,6,7,8) -179.6147 -DE/DX = -0.0003 ! ! D33 D(9,6,7,2) 179.4085 -DE/DX = 0.0001 ! ! D34 D(9,6,7,8) 0.1513 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01119454 RMS(Int)= 0.00773165 Iteration 2 RMS(Cart)= 0.00023012 RMS(Int)= 0.00772747 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00772747 Iteration 1 RMS(Cart)= 0.00474440 RMS(Int)= 0.00328541 Iteration 2 RMS(Cart)= 0.00201678 RMS(Int)= 0.00366485 Iteration 3 RMS(Cart)= 0.00085797 RMS(Int)= 0.00401925 Iteration 4 RMS(Cart)= 0.00036514 RMS(Int)= 0.00419567 Iteration 5 RMS(Cart)= 0.00015543 RMS(Int)= 0.00427471 Iteration 6 RMS(Cart)= 0.00006617 RMS(Int)= 0.00430902 Iteration 7 RMS(Cart)= 0.00002817 RMS(Int)= 0.00432374 Iteration 8 RMS(Cart)= 0.00001199 RMS(Int)= 0.00433003 Iteration 9 RMS(Cart)= 0.00000511 RMS(Int)= 0.00433271 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00433386 Iteration 11 RMS(Cart)= 0.00000093 RMS(Int)= 0.00433434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027934 -0.354650 0.024805 2 6 0 -0.009778 -0.156020 1.523428 3 6 0 1.174556 0.013935 2.269347 4 6 0 1.115045 0.253656 3.646857 5 6 0 -0.111455 0.287851 4.310415 6 6 0 -1.285035 0.079167 3.588617 7 6 0 -1.227658 -0.141750 2.211457 8 1 0 -2.148696 -0.293345 1.653494 9 1 0 -2.247394 0.094765 4.093191 10 1 0 -0.146981 0.476888 5.379576 11 1 0 2.036409 0.410754 4.203665 12 6 0 2.516303 0.123833 1.604527 13 8 0 2.866975 1.081832 0.947967 14 1 0 3.258814 -0.654795 1.893100 15 1 0 0.513539 0.491169 -0.472518 16 1 0 0.590500 -1.255488 -0.251759 17 1 0 -0.982949 -0.457801 -0.380386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512200 0.000000 3 C 2.547266 1.409938 0.000000 4 C 3.830289 2.437624 1.399480 0.000000 5 C 4.335746 2.823943 2.427924 1.394912 0.000000 6 C 3.822675 2.438565 2.791831 2.407120 1.393497 7 C 2.530471 1.398864 2.407950 2.775784 2.415801 8 H 2.719210 2.147265 3.393773 3.863251 3.398142 9 H 4.683039 3.416650 3.878490 3.395652 2.155621 10 H 5.421774 3.910150 3.410911 2.155193 1.086325 11 H 4.699221 3.419324 2.154493 1.087945 2.154024 12 C 2.986043 2.542829 1.501449 2.480220 3.775427 13 O 3.312983 3.184201 2.398068 3.322520 4.561525 14 H 3.744223 3.327030 2.221012 2.914909 4.253318 15 H 1.094784 2.162525 2.860510 4.169829 4.827878 16 H 1.097487 2.172660 2.882452 4.213297 4.867039 17 H 1.093940 2.159316 3.449413 4.596351 4.828987 6 7 8 9 10 6 C 0.000000 7 C 1.395946 0.000000 8 H 2.151598 1.087481 0.000000 9 H 1.086725 2.153305 2.472345 0.000000 10 H 2.158909 3.404050 4.299280 2.492497 0.000000 11 H 3.394145 3.863714 4.951184 4.296861 2.480792 12 C 4.288215 3.802124 4.683871 5.374672 4.633436 13 O 5.021708 4.456408 5.248412 6.084694 5.393426 14 H 4.905105 4.526920 5.424871 5.976669 5.003565 15 H 4.460654 3.261299 3.496124 5.350288 5.889270 16 H 4.477435 3.257843 3.472593 5.362407 5.937755 17 H 4.016538 2.622484 2.350038 4.681564 5.894884 11 12 13 14 15 11 H 0.000000 12 C 2.658597 0.000000 13 O 3.426332 1.213179 0.000000 14 H 2.822832 1.113938 2.015611 0.000000 15 H 4.918565 2.908628 2.811640 3.800778 0.000000 16 H 4.971701 3.009492 3.476311 3.475795 1.762234 17 H 5.557376 4.064842 4.353952 4.816648 1.774404 16 17 16 H 0.000000 17 H 1.768782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7347617 1.4824434 1.0084004 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 403.1148268811 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.25D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.016485 0.015877 0.004459 Rot= 0.999997 -0.001812 0.001593 -0.001016 Ang= -0.30 deg. 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) = -384.875748368 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185258 -0.000254828 0.000277933 2 6 0.000214687 -0.000928731 0.000580234 3 6 -0.005697188 0.006352382 -0.005895096 4 6 0.001941683 -0.005232759 0.000713627 5 6 0.000089872 -0.000133690 -0.000153646 6 6 -0.000249318 0.000088890 0.000012493 7 6 -0.000119566 0.000042273 -0.000204972 8 1 -0.000020619 0.000030243 -0.000018756 9 1 0.000003451 -0.000030833 0.000000895 10 1 0.000102536 -0.000002036 -0.000017141 11 1 -0.000003218 -0.000007827 0.000031372 12 6 0.007633885 0.006350453 0.015657457 13 8 -0.003440103 -0.004430655 -0.007619600 14 1 -0.000736997 -0.002046325 -0.003076617 15 1 0.000017227 0.000225880 -0.000133529 16 1 -0.000004740 -0.000091831 -0.000030974 17 1 0.000083151 0.000069393 -0.000123682 ------------------------------------------------------------------- Cartesian Forces: Max 0.015657457 RMS 0.003396722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010144332 RMS 0.001641765 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00068 0.00948 0.01742 0.01980 0.02018 Eigenvalues --- 0.02175 0.02322 0.02387 0.02595 0.02789 Eigenvalues --- 0.04570 0.06090 0.06619 0.11848 0.13056 Eigenvalues --- 0.13963 0.14420 0.15506 0.15527 0.15821 Eigenvalues --- 0.15943 0.18211 0.20419 0.21093 0.22206 Eigenvalues --- 0.22852 0.23975 0.29982 0.32104 0.33026 Eigenvalues --- 0.33396 0.33617 0.34073 0.34491 0.35207 Eigenvalues --- 0.35278 0.35305 0.35586 0.42281 0.43957 Eigenvalues --- 0.47355 0.47953 0.49016 0.875191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.74277686D-04 EMin= 6.82250896D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03161820 RMS(Int)= 0.00172954 Iteration 2 RMS(Cart)= 0.00159812 RMS(Int)= 0.00034249 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00034248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034248 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85764 0.00002 0.00000 0.00075 0.00075 2.85840 R2 2.06884 0.00024 0.00000 0.00070 0.00070 2.06955 R3 2.07395 0.00008 0.00000 0.00022 0.00022 2.07417 R4 2.06725 -0.00004 0.00000 -0.00004 -0.00004 2.06721 R5 2.66440 -0.00063 0.00000 -0.00236 -0.00232 2.66208 R6 2.64347 -0.00003 0.00000 0.00057 0.00056 2.64403 R7 2.64463 -0.00062 0.00000 -0.00132 -0.00128 2.64336 R8 2.83733 0.00088 0.00000 0.00483 0.00483 2.84216 R9 2.63600 0.00002 0.00000 0.00036 0.00036 2.63636 R10 2.05592 0.00001 0.00000 -0.00030 -0.00030 2.05561 R11 2.63333 0.00044 0.00000 0.00094 0.00089 2.63422 R12 2.05286 -0.00002 0.00000 0.00004 0.00004 2.05290 R13 2.63796 0.00020 0.00000 -0.00022 -0.00027 2.63769 R14 2.05361 -0.00000 0.00000 -0.00007 -0.00007 2.05354 R15 2.05504 0.00002 0.00000 0.00010 0.00010 2.05514 R16 2.29258 -0.00037 0.00000 -0.00153 -0.00153 2.29105 R17 2.10504 0.00014 0.00000 0.00011 0.00011 2.10515 A1 1.93882 -0.00002 0.00000 0.00121 0.00121 1.94002 A2 1.95016 0.00001 0.00000 -0.00006 -0.00006 1.95010 A3 1.93522 0.00017 0.00000 0.00040 0.00040 1.93562 A4 1.86744 0.00003 0.00000 0.00093 0.00093 1.86837 A5 1.89070 -0.00014 0.00000 -0.00197 -0.00197 1.88873 A6 1.87857 -0.00007 0.00000 -0.00061 -0.00061 1.87796 A7 2.11669 -0.00045 0.00000 -0.00159 -0.00163 2.11506 A8 2.10654 0.00049 0.00000 0.00190 0.00186 2.10840 A9 2.05994 -0.00003 0.00000 -0.00030 -0.00022 2.05973 A10 2.10095 0.00084 0.00000 0.00332 0.00307 2.10402 A11 2.12376 0.00035 0.00000 -0.00470 -0.00518 2.11858 A12 2.05025 -0.00092 0.00000 0.00760 0.00715 2.05740 A13 2.10577 -0.00057 0.00000 -0.00264 -0.00255 2.10323 A14 2.08574 0.00032 0.00000 0.00221 0.00217 2.08790 A15 2.09167 0.00026 0.00000 0.00043 0.00039 2.09205 A16 2.08338 0.00015 0.00000 0.00117 0.00118 2.08456 A17 2.09578 -0.00018 0.00000 -0.00054 -0.00055 2.09524 A18 2.10402 0.00003 0.00000 -0.00063 -0.00063 2.10339 A19 2.09450 -0.00002 0.00000 -0.00019 -0.00024 2.09425 A20 2.09804 0.00001 0.00000 -0.00038 -0.00036 2.09768 A21 2.09062 0.00001 0.00000 0.00059 0.00062 2.09124 A22 2.12073 -0.00032 0.00000 -0.00059 -0.00060 2.12013 A23 2.07555 0.00015 0.00000 -0.00028 -0.00028 2.07527 A24 2.08682 0.00017 0.00000 0.00092 0.00092 2.08774 A25 2.16004 0.00061 0.00000 0.00175 0.00007 2.16011 A26 2.01506 0.00126 0.00000 0.00947 0.00779 2.02285 A27 2.09381 0.00011 0.00000 0.00574 0.00405 2.09786 D1 -1.02760 0.00003 0.00000 0.01019 0.01019 -1.01741 D2 2.11891 -0.00008 0.00000 0.00607 0.00606 2.12498 D3 1.05643 0.00007 0.00000 0.01214 0.01215 1.06858 D4 -2.08024 -0.00005 0.00000 0.00803 0.00802 -2.07222 D5 -3.13105 0.00011 0.00000 0.01160 0.01161 -3.11945 D6 0.01546 -0.00001 0.00000 0.00748 0.00748 0.02294 D7 3.09354 0.00097 0.00000 0.01492 0.01491 3.10845 D8 0.09285 -0.00125 0.00000 -0.03868 -0.03853 0.05431 D9 -0.05284 0.00108 0.00000 0.01893 0.01893 -0.03391 D10 -3.05354 -0.00114 0.00000 -0.03467 -0.03451 -3.08805 D11 -3.10847 -0.00037 0.00000 -0.00778 -0.00771 -3.11618 D12 0.01842 -0.00020 0.00000 -0.00431 -0.00428 0.01415 D13 0.03788 -0.00047 0.00000 -0.01176 -0.01171 0.02617 D14 -3.11840 -0.00031 0.00000 -0.00829 -0.00828 -3.12668 D15 0.03426 -0.00107 0.00000 -0.01450 -0.01452 0.01974 D16 -3.11144 -0.00093 0.00000 -0.01197 -0.01203 -3.12346 D17 3.04075 0.00115 0.00000 0.03593 0.03612 3.07687 D18 -0.10494 0.00129 0.00000 0.03847 0.03862 -0.06633 D19 1.22437 -0.00785 0.00000 0.05181 0.05178 1.27615 D20 -2.09859 0.00468 0.00000 0.15917 0.15921 -1.93938 D21 -1.78024 -0.01014 0.00000 0.00000 0.00000 -1.78024 D22 1.17998 0.00239 0.00000 0.10736 0.10743 1.28741 D23 0.00107 0.00038 0.00000 0.00219 0.00221 0.00328 D24 -3.13924 0.00028 0.00000 0.00261 0.00260 -3.13663 D25 -3.13641 0.00024 0.00000 -0.00036 -0.00030 -3.13670 D26 0.00647 0.00014 0.00000 0.00007 0.00010 0.00657 D27 -0.01641 0.00027 0.00000 0.00524 0.00521 -0.01120 D28 3.13284 -0.00006 0.00000 0.00223 0.00222 3.13505 D29 3.12389 0.00038 0.00000 0.00481 0.00482 3.12870 D30 -0.01005 0.00005 0.00000 0.00181 0.00182 -0.00823 D31 -0.00356 -0.00022 0.00000 -0.00030 -0.00031 -0.00388 D32 -3.13037 -0.00039 0.00000 -0.00379 -0.00376 -3.13413 D33 3.13041 0.00011 0.00000 0.00269 0.00267 3.13307 D34 0.00360 -0.00006 0.00000 -0.00080 -0.00078 0.00282 Item Value Threshold Converged? Maximum Force 0.003771 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.174226 0.001800 NO RMS Displacement 0.031597 0.001200 NO Predicted change in Energy=-4.579968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039994 -0.352021 0.031346 2 6 0 -0.006693 -0.146302 1.529163 3 6 0 1.171918 0.048499 2.275752 4 6 0 1.110691 0.276876 3.654428 5 6 0 -0.117528 0.291986 4.315912 6 6 0 -1.288381 0.073191 3.591770 7 6 0 -1.226493 -0.145124 2.214535 8 1 0 -2.144313 -0.308239 1.654417 9 1 0 -2.251170 0.076267 4.095675 10 1 0 -0.156801 0.474652 5.386073 11 1 0 2.029078 0.442251 4.213436 12 6 0 2.517426 0.129129 1.608563 13 8 0 2.891731 1.082359 0.959650 14 1 0 3.207841 -0.723703 1.800904 15 1 0 0.521318 0.494879 -0.469107 16 1 0 0.609434 -1.250903 -0.237872 17 1 0 -0.967923 -0.463798 -0.378863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512599 0.000000 3 C 2.545394 1.408711 0.000000 4 C 3.829964 2.438109 1.398803 0.000000 5 C 4.335558 2.823181 2.425739 1.395103 0.000000 6 C 3.823873 2.438289 2.790267 2.408519 1.393969 7 C 2.532412 1.399160 2.406992 2.777373 2.415917 8 H 2.721667 2.147401 3.392743 3.864900 3.398777 9 H 4.685257 3.416753 3.876909 3.396624 2.155799 10 H 5.421736 3.909459 3.408988 2.155052 1.086349 11 H 4.698638 3.419953 2.155083 1.087784 2.154298 12 C 2.976036 2.540343 1.504006 2.487227 3.781435 13 O 3.324395 3.199189 2.399739 3.329073 4.576551 14 H 3.647566 3.277265 2.228623 2.972330 4.291267 15 H 1.095156 2.164022 2.856009 4.171142 4.831739 16 H 1.097601 2.173055 2.884985 4.211338 4.862708 17 H 1.093920 2.159938 3.447949 4.597464 4.830662 6 7 8 9 10 6 C 0.000000 7 C 1.395804 0.000000 8 H 2.152079 1.087535 0.000000 9 H 1.086689 2.153524 2.473662 0.000000 10 H 2.158974 3.403970 4.299811 2.492031 0.000000 11 H 3.395322 3.865146 4.952677 4.297481 2.480765 12 C 4.291901 3.802545 4.682436 5.378479 4.641171 13 O 5.041807 4.476742 5.270503 6.107070 5.408889 14 H 4.904922 4.491009 5.370253 5.975511 5.060663 15 H 4.465821 3.265943 3.501420 5.357160 5.894353 16 H 4.474493 3.256942 3.471670 5.359484 5.932404 17 H 4.019575 2.625667 2.354213 4.686138 5.896872 11 12 13 14 15 11 H 0.000000 12 C 2.668688 0.000000 13 O 3.426519 1.212369 0.000000 14 H 2.927327 1.113997 2.017298 0.000000 15 H 4.919586 2.904296 2.829371 3.722271 0.000000 16 H 4.969538 2.992364 3.476644 3.344588 1.763233 17 H 5.558071 4.055747 4.367969 4.717621 1.773427 16 17 16 H 0.000000 17 H 1.768465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7452287 1.4754823 1.0050529 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9498633782 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.015075 0.005126 0.006331 Rot= 0.999999 0.000515 0.001166 -0.000517 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.876215490 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073401 0.000014563 0.000265010 2 6 0.000049633 -0.000212444 -0.000214641 3 6 -0.001573784 0.004640517 -0.002568780 4 6 0.000565447 -0.003859016 0.000758395 5 6 -0.000050819 0.000042507 -0.000020805 6 6 0.000092241 0.000041782 0.000153672 7 6 0.000021605 0.000015055 -0.000194203 8 1 0.000004997 0.000017400 0.000018301 9 1 -0.000022214 -0.000028901 -0.000029718 10 1 0.000035381 -0.000009751 0.000010585 11 1 -0.000001265 0.000004348 -0.000037957 12 6 0.002698839 0.001409284 0.006254206 13 8 -0.001669349 -0.001927763 -0.004089752 14 1 -0.000159295 -0.000112852 -0.000156095 15 1 0.000029925 0.000000539 -0.000033035 16 1 0.000035523 -0.000029630 -0.000059258 17 1 0.000016536 -0.000005636 -0.000055927 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254206 RMS 0.001523262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005303095 RMS 0.000795367 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.67D-04 DEPred=-4.58D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.1905D+00 6.5124D-01 Trust test= 1.02D+00 RLast= 2.17D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00933 0.01734 0.01978 0.02018 Eigenvalues --- 0.02174 0.02322 0.02383 0.02594 0.02791 Eigenvalues --- 0.04459 0.06087 0.06615 0.11851 0.13061 Eigenvalues --- 0.13979 0.14418 0.15505 0.15522 0.15834 Eigenvalues --- 0.15957 0.18285 0.20423 0.21160 0.22219 Eigenvalues --- 0.22854 0.23976 0.30016 0.32098 0.33029 Eigenvalues --- 0.33398 0.33616 0.34071 0.34490 0.35207 Eigenvalues --- 0.35278 0.35305 0.35586 0.42294 0.43958 Eigenvalues --- 0.47355 0.47966 0.49020 0.875351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.89053861D-06 EMin= 6.82941830D-04 Quartic linear search produced a step of 0.08254. Iteration 1 RMS(Cart)= 0.00413137 RMS(Int)= 0.00003673 Iteration 2 RMS(Cart)= 0.00002071 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003111 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85840 -0.00011 0.00006 -0.00057 -0.00051 2.85789 R2 2.06955 0.00003 0.00006 0.00000 0.00006 2.06960 R3 2.07417 0.00006 0.00002 0.00022 0.00024 2.07441 R4 2.06721 0.00001 -0.00000 0.00004 0.00004 2.06725 R5 2.66208 -0.00005 -0.00019 0.00031 0.00012 2.66220 R6 2.64403 -0.00007 0.00005 -0.00018 -0.00013 2.64389 R7 2.64336 -0.00001 -0.00011 -0.00006 -0.00016 2.64319 R8 2.84216 -0.00015 0.00040 -0.00079 -0.00039 2.84177 R9 2.63636 -0.00003 0.00003 -0.00002 0.00001 2.63637 R10 2.05561 -0.00002 -0.00003 -0.00008 -0.00010 2.05551 R11 2.63422 0.00003 0.00007 -0.00009 -0.00002 2.63420 R12 2.05290 0.00001 0.00000 0.00002 0.00002 2.05292 R13 2.63769 0.00019 -0.00002 0.00037 0.00035 2.63803 R14 2.05354 0.00001 -0.00001 0.00002 0.00001 2.05356 R15 2.05514 -0.00002 0.00001 -0.00002 -0.00001 2.05513 R16 2.29105 0.00016 -0.00013 0.00020 0.00007 2.29112 R17 2.10515 -0.00004 0.00001 0.00001 0.00002 2.10517 A1 1.94002 0.00001 0.00010 0.00033 0.00043 1.94045 A2 1.95010 0.00004 -0.00001 0.00015 0.00014 1.95025 A3 1.93562 0.00008 0.00003 0.00043 0.00046 1.93608 A4 1.86837 -0.00005 0.00008 -0.00052 -0.00045 1.86793 A5 1.88873 -0.00004 -0.00016 -0.00007 -0.00024 1.88850 A6 1.87796 -0.00005 -0.00005 -0.00037 -0.00042 1.87754 A7 2.11506 0.00001 -0.00013 0.00022 0.00008 2.11514 A8 2.10840 0.00011 0.00015 0.00022 0.00037 2.10877 A9 2.05973 -0.00012 -0.00002 -0.00044 -0.00045 2.05927 A10 2.10402 0.00024 0.00025 0.00053 0.00075 2.10477 A11 2.11858 -0.00027 -0.00043 -0.00159 -0.00207 2.11652 A12 2.05740 0.00013 0.00059 0.00141 0.00195 2.05936 A13 2.10323 -0.00011 -0.00021 -0.00012 -0.00032 2.10291 A14 2.08790 0.00002 0.00018 -0.00026 -0.00009 2.08781 A15 2.09205 0.00008 0.00003 0.00038 0.00041 2.09247 A16 2.08456 -0.00004 0.00010 -0.00022 -0.00013 2.08443 A17 2.09524 -0.00002 -0.00005 -0.00010 -0.00015 2.09509 A18 2.10339 0.00006 -0.00005 0.00033 0.00027 2.10366 A19 2.09425 0.00007 -0.00002 0.00031 0.00028 2.09454 A20 2.09768 0.00001 -0.00003 0.00025 0.00022 2.09791 A21 2.09124 -0.00008 0.00005 -0.00055 -0.00050 2.09074 A22 2.12013 -0.00003 -0.00005 0.00002 -0.00003 2.12009 A23 2.07527 0.00003 -0.00002 0.00028 0.00026 2.07553 A24 2.08774 0.00000 0.00008 -0.00030 -0.00022 2.08752 A25 2.16011 0.00039 0.00001 0.00183 0.00169 2.16180 A26 2.02285 -0.00011 0.00064 -0.00169 -0.00119 2.02166 A27 2.09786 0.00003 0.00033 -0.00016 0.00002 2.09788 D1 -1.01741 0.00004 0.00084 0.00524 0.00608 -1.01133 D2 2.12498 -0.00001 0.00050 0.00511 0.00561 2.13059 D3 1.06858 0.00001 0.00100 0.00490 0.00590 1.07448 D4 -2.07222 -0.00004 0.00066 0.00477 0.00543 -2.06679 D5 -3.11945 0.00003 0.00096 0.00482 0.00578 -3.11367 D6 0.02294 -0.00002 0.00062 0.00470 0.00531 0.02825 D7 3.10845 0.00063 0.00123 0.00269 0.00391 3.11236 D8 0.05431 -0.00083 -0.00318 -0.00225 -0.00541 0.04890 D9 -0.03391 0.00069 0.00156 0.00281 0.00437 -0.02954 D10 -3.08805 -0.00078 -0.00285 -0.00213 -0.00495 -3.09300 D11 -3.11618 -0.00023 -0.00064 -0.00161 -0.00224 -3.11842 D12 0.01415 -0.00013 -0.00035 -0.00104 -0.00139 0.01276 D13 0.02617 -0.00028 -0.00097 -0.00173 -0.00269 0.02348 D14 -3.12668 -0.00018 -0.00068 -0.00116 -0.00184 -3.12852 D15 0.01974 -0.00069 -0.00120 -0.00244 -0.00365 0.01609 D16 -3.12346 -0.00058 -0.00099 -0.00115 -0.00215 -3.12562 D17 3.07687 0.00070 0.00298 0.00217 0.00518 3.08206 D18 -0.06633 0.00082 0.00319 0.00347 0.00668 -0.05965 D19 1.27615 -0.00387 0.00427 0.00477 0.00904 1.28519 D20 -1.93938 0.00094 0.01314 0.00446 0.01760 -1.92178 D21 -1.78024 -0.00530 0.00000 0.00000 0.00000 -1.78024 D22 1.28741 -0.00050 0.00887 -0.00031 0.00857 1.29598 D23 0.00328 0.00027 0.00018 0.00091 0.00110 0.00438 D24 -3.13663 0.00018 0.00021 0.00018 0.00039 -3.13624 D25 -3.13670 0.00016 -0.00002 -0.00038 -0.00040 -3.13710 D26 0.00657 0.00006 0.00001 -0.00112 -0.00110 0.00547 D27 -0.01120 0.00014 0.00043 0.00018 0.00061 -0.01059 D28 3.13505 -0.00006 0.00018 -0.00033 -0.00015 3.13490 D29 3.12870 0.00023 0.00040 0.00092 0.00132 3.13002 D30 -0.00823 0.00004 0.00015 0.00041 0.00056 -0.00767 D31 -0.00388 -0.00013 -0.00003 0.00025 0.00022 -0.00366 D32 -3.13413 -0.00024 -0.00031 -0.00033 -0.00064 -3.13477 D33 3.13307 0.00006 0.00022 0.00076 0.00098 3.13405 D34 0.00282 -0.00004 -0.00006 0.00018 0.00012 0.00294 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.017832 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-4.557438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041585 -0.352068 0.032274 2 6 0 -0.006291 -0.144586 1.529539 3 6 0 1.171455 0.054449 2.276497 4 6 0 1.110245 0.279839 3.655578 5 6 0 -0.118072 0.292084 4.316950 6 6 0 -1.288371 0.072120 3.592288 7 6 0 -1.226109 -0.145260 2.214736 8 1 0 -2.143751 -0.309845 1.654769 9 1 0 -2.251383 0.072756 4.095789 10 1 0 -0.157557 0.472800 5.387445 11 1 0 2.028451 0.446446 4.214411 12 6 0 2.516270 0.130655 1.607863 13 8 0 2.895645 1.082683 0.960056 14 1 0 3.199141 -0.730152 1.791467 15 1 0 0.526238 0.492525 -0.468935 16 1 0 0.608621 -1.253073 -0.235441 17 1 0 -0.965985 -0.461374 -0.379502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512331 0.000000 3 C 2.545270 1.408775 0.000000 4 C 3.830101 2.438612 1.398718 0.000000 5 C 4.335766 2.823620 2.425448 1.395108 0.000000 6 C 3.823927 2.438364 2.789688 2.408425 1.393958 7 C 2.532382 1.399089 2.406660 2.777640 2.416261 8 H 2.722125 2.147493 3.392616 3.865159 3.398956 9 H 4.685119 3.416623 3.876336 3.396648 2.155930 10 H 5.421985 3.909921 3.408708 2.154976 1.086360 11 H 4.698461 3.420239 2.154905 1.087729 2.154508 12 C 2.973142 2.538742 1.503798 2.488433 3.782191 13 O 3.326402 3.201833 2.400648 3.331373 4.579986 14 H 3.634264 3.268989 2.227637 2.976320 4.292661 15 H 1.095187 2.164116 2.854052 4.171079 4.833218 16 H 1.097730 2.173019 2.887252 4.212062 4.862083 17 H 1.093940 2.160048 3.448051 4.598043 4.831492 6 7 8 9 10 6 C 0.000000 7 C 1.395987 0.000000 8 H 2.152104 1.087528 0.000000 9 H 1.086695 2.153388 2.473166 0.000000 10 H 2.159138 3.404392 4.300043 2.492493 0.000000 11 H 3.395360 3.865356 4.952879 4.297755 2.480995 12 C 4.291464 3.801293 4.681030 5.378071 4.642376 13 O 5.045381 4.480058 5.274208 6.111029 5.412557 14 H 4.901465 4.483759 5.361142 5.971832 5.064146 15 H 4.468006 3.267962 3.504676 5.359859 5.896198 16 H 4.472831 3.255279 3.469599 5.356958 5.931484 17 H 4.020406 2.626340 2.355494 4.686766 5.897789 11 12 13 14 15 11 H 0.000000 12 C 2.670540 0.000000 13 O 3.427484 1.212409 0.000000 14 H 2.936929 1.114008 2.017356 0.000000 15 H 4.918586 2.899011 2.829203 3.707933 0.000000 16 H 4.970459 2.991922 3.480725 3.330555 1.763070 17 H 5.558311 4.052928 4.369292 4.704639 1.773316 16 17 16 H 0.000000 17 H 1.768311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7469566 1.4744069 1.0044988 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9305996739 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.001571 0.000930 0.000546 Rot= 1.000000 0.000063 0.000090 -0.000111 Ang= 0.02 deg. 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) = -384.876220263 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020254 0.000002359 0.000034785 2 6 0.000018886 0.000011132 -0.000004409 3 6 -0.001476009 0.004271260 -0.002498362 4 6 0.000496514 -0.003549993 0.000612334 5 6 -0.000036902 -0.000010565 -0.000021544 6 6 0.000027362 0.000008343 0.000030297 7 6 -0.000014102 -0.000009805 -0.000012132 8 1 0.000009059 0.000002826 0.000004248 9 1 -0.000004451 -0.000001593 -0.000002913 10 1 0.000002986 0.000003037 -0.000001386 11 1 0.000005218 -0.000003793 -0.000005951 12 6 0.002684205 0.001097263 0.005580178 13 8 -0.001704522 -0.001818571 -0.003689092 14 1 -0.000009485 0.000000357 0.000004984 15 1 0.000003739 0.000001841 -0.000011500 16 1 0.000009787 -0.000004213 -0.000010170 17 1 0.000007967 0.000000113 -0.000009366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005580178 RMS 0.001395121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004879866 RMS 0.000728263 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 44 out of 61 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 DE= -4.77D-06 DEPred=-4.56D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 1.1905D+00 8.8833D-02 Trust test= 1.05D+00 RLast= 2.96D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00069 0.00895 0.01733 0.01982 0.02013 Eigenvalues --- 0.02175 0.02321 0.02389 0.02594 0.02791 Eigenvalues --- 0.04508 0.06084 0.06610 0.11849 0.13066 Eigenvalues --- 0.13920 0.14418 0.15457 0.15522 0.15792 Eigenvalues --- 0.15944 0.18238 0.20319 0.21063 0.22218 Eigenvalues --- 0.22853 0.23979 0.30020 0.32084 0.33028 Eigenvalues --- 0.33396 0.33615 0.34067 0.34486 0.35206 Eigenvalues --- 0.35275 0.35305 0.35586 0.42296 0.43999 Eigenvalues --- 0.47308 0.47975 0.49025 0.875061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02144048D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95261 0.04739 Iteration 1 RMS(Cart)= 0.00079875 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85789 -0.00000 0.00002 -0.00005 -0.00003 2.85786 R2 2.06960 0.00001 -0.00000 0.00005 0.00005 2.06965 R3 2.07441 0.00001 -0.00001 0.00002 0.00001 2.07442 R4 2.06725 -0.00000 -0.00000 -0.00001 -0.00001 2.06724 R5 2.66220 -0.00004 -0.00001 -0.00001 -0.00001 2.66219 R6 2.64389 0.00000 0.00001 -0.00000 0.00000 2.64390 R7 2.64319 -0.00002 0.00001 -0.00003 -0.00002 2.64317 R8 2.84177 -0.00001 0.00002 -0.00007 -0.00005 2.84172 R9 2.63637 0.00001 -0.00000 0.00002 0.00002 2.63639 R10 2.05551 0.00000 0.00000 -0.00000 0.00000 2.05551 R11 2.63420 -0.00001 0.00000 -0.00006 -0.00006 2.63414 R12 2.05292 -0.00000 -0.00000 -0.00000 -0.00000 2.05292 R13 2.63803 0.00003 -0.00002 0.00004 0.00002 2.63806 R14 2.05356 0.00000 -0.00000 0.00001 0.00001 2.05356 R15 2.05513 -0.00001 0.00000 -0.00003 -0.00003 2.05511 R16 2.29112 0.00001 -0.00000 0.00000 0.00000 2.29112 R17 2.10517 -0.00001 -0.00000 0.00000 -0.00000 2.10517 A1 1.94045 0.00001 -0.00002 0.00005 0.00003 1.94049 A2 1.95025 0.00000 -0.00001 0.00008 0.00007 1.95032 A3 1.93608 0.00001 -0.00002 0.00013 0.00010 1.93619 A4 1.86793 -0.00001 0.00002 -0.00017 -0.00015 1.86778 A5 1.88850 -0.00001 0.00001 -0.00010 -0.00009 1.88841 A6 1.87754 -0.00001 0.00002 -0.00001 0.00001 1.87755 A7 2.11514 0.00001 -0.00000 -0.00001 -0.00002 2.11512 A8 2.10877 0.00003 -0.00002 0.00003 0.00002 2.10879 A9 2.05927 -0.00004 0.00002 -0.00002 0.00000 2.05928 A10 2.10477 0.00009 -0.00004 0.00006 0.00002 2.10479 A11 2.11652 -0.00003 0.00010 -0.00033 -0.00023 2.11629 A12 2.05936 0.00003 -0.00009 0.00033 0.00024 2.05959 A13 2.10291 -0.00005 0.00002 -0.00005 -0.00003 2.10287 A14 2.08781 0.00002 0.00000 -0.00005 -0.00004 2.08777 A15 2.09247 0.00003 -0.00002 0.00009 0.00007 2.09254 A16 2.08443 0.00000 0.00001 0.00002 0.00003 2.08446 A17 2.09509 -0.00000 0.00001 -0.00004 -0.00003 2.09506 A18 2.10366 0.00000 -0.00001 0.00002 0.00001 2.10367 A19 2.09454 0.00002 -0.00001 0.00001 0.00000 2.09454 A20 2.09791 -0.00000 -0.00001 0.00005 0.00004 2.09794 A21 2.09074 -0.00001 0.00002 -0.00006 -0.00004 2.09070 A22 2.12009 -0.00001 0.00000 -0.00002 -0.00002 2.12007 A23 2.07553 0.00000 -0.00001 0.00003 0.00002 2.07555 A24 2.08752 0.00001 0.00001 -0.00001 0.00000 2.08752 A25 2.16180 0.00012 -0.00008 0.00026 0.00018 2.16198 A26 2.02166 0.00005 0.00006 -0.00021 -0.00016 2.02150 A27 2.09788 0.00007 -0.00000 -0.00002 -0.00002 2.09786 D1 -1.01133 0.00002 -0.00029 -0.00161 -0.00190 -1.01323 D2 2.13059 -0.00002 -0.00027 -0.00162 -0.00189 2.12870 D3 1.07448 0.00002 -0.00028 -0.00174 -0.00202 1.07247 D4 -2.06679 -0.00003 -0.00026 -0.00175 -0.00200 -2.06879 D5 -3.11367 0.00002 -0.00027 -0.00161 -0.00188 -3.11555 D6 0.02825 -0.00002 -0.00025 -0.00162 -0.00187 0.02638 D7 3.11236 0.00055 -0.00019 0.00022 0.00003 3.11239 D8 0.04890 -0.00077 0.00026 -0.00064 -0.00038 0.04852 D9 -0.02954 0.00059 -0.00021 0.00023 0.00002 -0.02952 D10 -3.09300 -0.00073 0.00023 -0.00062 -0.00039 -3.09339 D11 -3.11842 -0.00019 0.00011 -0.00006 0.00005 -3.11837 D12 0.01276 -0.00011 0.00007 -0.00004 0.00002 0.01279 D13 0.02348 -0.00023 0.00013 -0.00007 0.00006 0.02354 D14 -3.12852 -0.00015 0.00009 -0.00005 0.00003 -3.12848 D15 0.01609 -0.00061 0.00017 -0.00027 -0.00010 0.01600 D16 -3.12562 -0.00052 0.00010 -0.00020 -0.00010 -3.12572 D17 3.08206 0.00067 -0.00025 0.00053 0.00028 3.08234 D18 -0.05965 0.00076 -0.00032 0.00059 0.00028 -0.05938 D19 1.28519 -0.00359 -0.00043 0.00082 0.00039 1.28558 D20 -1.92178 0.00064 -0.00083 0.00140 0.00056 -1.92122 D21 -1.78024 -0.00488 -0.00000 0.00000 0.00000 -1.78024 D22 1.29598 -0.00065 -0.00041 0.00057 0.00017 1.29615 D23 0.00438 0.00024 -0.00005 0.00014 0.00009 0.00446 D24 -3.13624 0.00016 -0.00002 0.00011 0.00010 -3.13615 D25 -3.13710 0.00016 0.00002 0.00007 0.00009 -3.13701 D26 0.00547 0.00008 0.00005 0.00005 0.00010 0.00557 D27 -0.01059 0.00012 -0.00003 0.00002 -0.00001 -0.01060 D28 3.13490 -0.00004 0.00001 -0.00006 -0.00006 3.13484 D29 3.13002 0.00020 -0.00006 0.00005 -0.00001 3.13001 D30 -0.00767 0.00004 -0.00003 -0.00004 -0.00007 -0.00774 D31 -0.00366 -0.00013 -0.00001 -0.00006 -0.00007 -0.00372 D32 -3.13477 -0.00021 0.00003 -0.00007 -0.00004 -3.13482 D33 3.13405 0.00004 -0.00005 0.00003 -0.00002 3.13404 D34 0.00294 -0.00004 -0.00001 0.00001 0.00001 0.00295 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003461 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.707692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041677 -0.351886 0.032349 2 6 0 -0.006271 -0.144448 1.529603 3 6 0 1.171446 0.054583 2.276597 4 6 0 1.110225 0.279899 3.655678 5 6 0 -0.118134 0.292181 4.316991 6 6 0 -1.288397 0.072236 3.592323 7 6 0 -1.226110 -0.145171 2.214764 8 1 0 -2.143728 -0.309782 1.654793 9 1 0 -2.251438 0.072846 4.095776 10 1 0 -0.157633 0.472928 5.387479 11 1 0 2.028457 0.446404 4.214501 12 6 0 2.516157 0.130296 1.607756 13 8 0 2.895983 1.082097 0.959880 14 1 0 3.198542 -0.730935 1.791181 15 1 0 0.524626 0.493611 -0.469035 16 1 0 0.610452 -1.251747 -0.235543 17 1 0 -0.965725 -0.463112 -0.379311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512316 0.000000 3 C 2.545239 1.408769 0.000000 4 C 3.830073 2.438611 1.398706 0.000000 5 C 4.335726 2.823595 2.425423 1.395117 0.000000 6 C 3.823923 2.438362 2.789673 2.408428 1.393928 7 C 2.532380 1.399090 2.406657 2.777657 2.416246 8 H 2.722148 2.147494 3.392607 3.865162 3.398925 9 H 4.685106 3.416612 3.876323 3.396665 2.155929 10 H 5.421942 3.909894 3.408673 2.154961 1.086358 11 H 4.698398 3.420219 2.154869 1.087730 2.154563 12 C 2.972785 2.538549 1.503771 2.488576 3.782281 13 O 3.326211 3.201886 2.400741 3.331633 4.580291 14 H 3.633588 3.268519 2.227507 2.976441 4.292648 15 H 1.095212 2.164145 2.854753 4.171553 4.833194 16 H 1.097735 2.173063 2.886532 4.211570 4.862111 17 H 1.093936 2.160105 3.448095 4.598127 4.831577 6 7 8 9 10 6 C 0.000000 7 C 1.395999 0.000000 8 H 2.152104 1.087515 0.000000 9 H 1.086699 2.153378 2.473137 0.000000 10 H 2.159113 3.404381 4.300019 2.492505 0.000000 11 H 3.395383 3.865373 4.952883 4.297806 2.481042 12 C 4.291446 3.801171 4.680855 5.378058 4.642505 13 O 5.045652 4.480242 5.274364 6.111332 5.412881 14 H 4.901206 4.483312 5.360580 5.971558 5.064243 15 H 4.467576 3.267398 3.503740 5.359205 5.896156 16 H 4.473379 3.255991 3.470760 5.357732 5.931513 17 H 4.020521 2.626426 2.355584 4.686866 5.897886 11 12 13 14 15 11 H 0.000000 12 C 2.670748 0.000000 13 O 3.427719 1.212409 0.000000 14 H 2.937296 1.114008 2.017347 0.000000 15 H 4.919272 2.900216 2.830450 3.709166 0.000000 16 H 4.969643 2.989900 3.478436 3.328223 1.762997 17 H 5.558368 4.052662 4.369656 4.703604 1.773278 16 17 16 H 0.000000 17 H 1.768319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7472906 1.4743097 1.0044702 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.9313440733 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000047 -0.000027 0.000014 Rot= 1.000000 0.000011 0.000003 0.000053 Ang= 0.01 deg. 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) = -384.876220293 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003949 0.000006381 0.000005950 2 6 -0.000000381 0.000002519 0.000002698 3 6 -0.001488938 0.004268858 -0.002516340 4 6 0.000500442 -0.003540925 0.000602467 5 6 -0.000011039 -0.000003417 -0.000004600 6 6 0.000006815 0.000002366 0.000007584 7 6 -0.000004499 -0.000001445 -0.000005343 8 1 0.000002055 0.000000420 -0.000000537 9 1 -0.000000624 -0.000000317 -0.000000367 10 1 0.000001779 0.000000026 0.000001083 11 1 -0.000000146 -0.000001664 -0.000000568 12 6 0.002716239 0.001085487 0.005586846 13 8 -0.001722684 -0.001814678 -0.003676779 14 1 -0.000000978 -0.000000290 0.000002047 15 1 0.000001799 0.000000493 -0.000000480 16 1 0.000002266 -0.000002976 -0.000002553 17 1 0.000001845 -0.000000837 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586846 RMS 0.001396582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871589 RMS 0.000726968 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 44 out of 61 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= -3.01D-08 DEPred=-2.71D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.86D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00068 0.00915 0.01733 0.01979 0.02001 Eigenvalues --- 0.02174 0.02321 0.02389 0.02595 0.02792 Eigenvalues --- 0.04438 0.06093 0.06593 0.11842 0.13070 Eigenvalues --- 0.13860 0.14456 0.14940 0.15538 0.15663 Eigenvalues --- 0.15929 0.18326 0.19910 0.20872 0.22220 Eigenvalues --- 0.22745 0.23994 0.30042 0.31981 0.33037 Eigenvalues --- 0.33413 0.33620 0.34036 0.34480 0.35204 Eigenvalues --- 0.35252 0.35309 0.35591 0.42295 0.44015 Eigenvalues --- 0.46878 0.47987 0.48740 0.874811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.22798516D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08126 -0.08471 0.00344 Iteration 1 RMS(Cart)= 0.00007054 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85786 -0.00000 -0.00000 -0.00001 -0.00001 2.85785 R2 2.06965 0.00000 0.00000 0.00000 0.00000 2.06966 R3 2.07442 0.00000 0.00000 0.00001 0.00001 2.07443 R4 2.06724 -0.00000 -0.00000 -0.00000 -0.00000 2.06724 R5 2.66219 -0.00002 -0.00000 0.00000 -0.00000 2.66219 R6 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R7 2.64317 -0.00002 -0.00000 -0.00000 -0.00000 2.64317 R8 2.84172 0.00000 -0.00000 0.00000 -0.00000 2.84171 R9 2.63639 0.00000 0.00000 0.00001 0.00001 2.63640 R10 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R11 2.63414 0.00001 -0.00000 -0.00001 -0.00002 2.63413 R12 2.05292 0.00000 -0.00000 0.00000 0.00000 2.05292 R13 2.63806 0.00002 0.00000 0.00001 0.00001 2.63807 R14 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R15 2.05511 -0.00000 -0.00000 -0.00000 -0.00000 2.05510 R16 2.29112 0.00000 -0.00000 -0.00000 -0.00000 2.29112 R17 2.10517 -0.00000 -0.00000 0.00000 0.00000 2.10517 A1 1.94049 0.00000 0.00000 0.00000 0.00000 1.94049 A2 1.95032 0.00000 0.00001 -0.00000 0.00000 1.95032 A3 1.93619 0.00000 0.00001 0.00002 0.00002 1.93621 A4 1.86778 -0.00000 -0.00001 -0.00001 -0.00002 1.86776 A5 1.88841 -0.00000 -0.00001 0.00001 0.00000 1.88841 A6 1.87755 -0.00000 0.00000 -0.00002 -0.00002 1.87753 A7 2.11512 0.00002 -0.00000 -0.00002 -0.00003 2.11509 A8 2.10879 0.00002 -0.00000 0.00001 0.00001 2.10880 A9 2.05928 -0.00004 0.00000 0.00001 0.00002 2.05929 A10 2.10479 0.00009 -0.00000 -0.00001 -0.00001 2.10478 A11 2.11629 -0.00000 -0.00001 0.00000 -0.00001 2.11628 A12 2.05959 0.00000 0.00001 0.00000 0.00002 2.05961 A13 2.10287 -0.00004 -0.00000 -0.00000 -0.00000 2.10287 A14 2.08777 0.00002 -0.00000 0.00000 -0.00000 2.08777 A15 2.09254 0.00002 0.00000 0.00000 0.00001 2.09255 A16 2.08446 -0.00000 0.00000 0.00001 0.00001 2.08447 A17 2.09506 -0.00000 -0.00000 -0.00002 -0.00002 2.09504 A18 2.10367 0.00000 -0.00000 0.00001 0.00001 2.10368 A19 2.09454 0.00002 -0.00000 0.00000 0.00000 2.09454 A20 2.09794 -0.00001 0.00000 0.00000 0.00000 2.09795 A21 2.09070 -0.00001 -0.00000 -0.00000 -0.00001 2.09069 A22 2.12007 -0.00000 -0.00000 -0.00001 -0.00001 2.12006 A23 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 A24 2.08752 0.00001 0.00000 0.00001 0.00001 2.08753 A25 2.16198 0.00009 0.00001 0.00003 0.00004 2.16202 A26 2.02150 0.00007 -0.00001 -0.00003 -0.00004 2.02146 A27 2.09786 0.00008 -0.00000 -0.00000 -0.00000 2.09786 D1 -1.01323 0.00002 -0.00018 0.00001 -0.00017 -1.01340 D2 2.12870 -0.00002 -0.00017 0.00002 -0.00015 2.12854 D3 1.07247 0.00002 -0.00018 -0.00000 -0.00019 1.07228 D4 -2.06879 -0.00002 -0.00018 0.00001 -0.00017 -2.06897 D5 -3.11555 0.00002 -0.00017 -0.00002 -0.00019 -3.11574 D6 0.02638 -0.00002 -0.00017 -0.00001 -0.00018 0.02620 D7 3.11239 0.00055 -0.00001 0.00001 0.00000 3.11240 D8 0.04852 -0.00077 -0.00001 0.00001 -0.00001 0.04852 D9 -0.02952 0.00059 -0.00001 0.00000 -0.00001 -0.02953 D10 -3.09339 -0.00072 -0.00001 -0.00001 -0.00002 -3.09341 D11 -3.11837 -0.00019 0.00001 -0.00001 -0.00000 -3.11837 D12 0.01279 -0.00010 0.00001 -0.00001 0.00000 0.01279 D13 0.02354 -0.00023 0.00001 -0.00000 0.00001 0.02356 D14 -3.12848 -0.00015 0.00001 0.00001 0.00002 -3.12847 D15 0.01600 -0.00061 0.00000 0.00000 0.00001 0.01600 D16 -3.12572 -0.00052 -0.00000 -0.00001 -0.00001 -3.12573 D17 3.08234 0.00067 0.00001 0.00001 0.00001 3.08235 D18 -0.05938 0.00075 -0.00000 -0.00000 -0.00000 -0.05938 D19 1.28558 -0.00359 0.00000 0.00000 0.00001 1.28559 D20 -1.92122 0.00064 -0.00002 -0.00001 -0.00003 -1.92124 D21 -1.78024 -0.00487 0.00000 0.00000 0.00000 -1.78024 D22 1.29615 -0.00065 -0.00002 -0.00002 -0.00003 1.29612 D23 0.00446 0.00024 0.00000 -0.00001 -0.00000 0.00446 D24 -3.13615 0.00016 0.00001 0.00000 0.00001 -3.13614 D25 -3.13701 0.00016 0.00001 0.00000 0.00001 -3.13699 D26 0.00557 0.00008 0.00001 0.00001 0.00002 0.00559 D27 -0.01060 0.00012 -0.00000 0.00001 0.00000 -0.01059 D28 3.13484 -0.00004 -0.00000 -0.00000 -0.00000 3.13484 D29 3.13001 0.00020 -0.00001 -0.00000 -0.00001 3.13000 D30 -0.00774 0.00004 -0.00001 -0.00001 -0.00002 -0.00775 D31 -0.00372 -0.00012 -0.00001 -0.00000 -0.00001 -0.00374 D32 -3.13482 -0.00021 -0.00000 -0.00001 -0.00001 -3.13483 D33 3.13404 0.00004 -0.00000 0.00000 -0.00000 3.13404 D34 0.00295 -0.00004 0.00000 -0.00000 -0.00000 0.00294 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.132000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0952 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3991 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3987 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5038 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3939 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.396 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2124 -DE/DX = 0.0 ! ! R17 R(12,14) 1.114 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1817 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7452 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9352 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0159 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1979 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5757 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1874 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8247 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9879 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5955 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.2542 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.0061 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4858 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6205 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.8937 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4308 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0379 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5313 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0081 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2033 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7883 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4713 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.92 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.606 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.8725 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.8235 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1987 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -58.0537 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.9655 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.4478 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.5331 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -178.5079 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.5112 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.3271 -DE/DX = 0.0005 ! ! D8 D(1,2,3,12) 2.7802 -DE/DX = -0.0008 ! ! D9 D(7,2,3,4) -1.6915 -DE/DX = 0.0006 ! ! D10 D(7,2,3,12) -177.2384 -DE/DX = -0.0007 ! ! D11 D(1,2,7,6) -178.6697 -DE/DX = -0.0002 ! ! D12 D(1,2,7,8) 0.7326 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 1.3488 -DE/DX = -0.0002 ! ! D14 D(3,2,7,8) -179.2489 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.9165 -DE/DX = -0.0006 ! ! D16 D(2,3,4,11) -179.0905 -DE/DX = -0.0005 ! ! D17 D(12,3,4,5) 176.605 -DE/DX = 0.0007 ! ! D18 D(12,3,4,11) -3.4019 -DE/DX = 0.0008 ! ! D19 D(2,3,12,13) 73.6585 -DE/DX = -0.0036 ! ! D20 D(2,3,12,14) -110.0775 -DE/DX = 0.0006 ! ! D21 D(4,3,12,13) -102.0001 -DE/DX = -0.0049 ! ! D22 D(4,3,12,14) 74.2638 -DE/DX = -0.0006 ! ! D23 D(3,4,5,6) 0.2557 -DE/DX = 0.0002 ! ! D24 D(3,4,5,10) -179.688 -DE/DX = 0.0002 ! ! D25 D(11,4,5,6) -179.7373 -DE/DX = 0.0002 ! ! D26 D(11,4,5,10) 0.319 -DE/DX = 0.0001 ! ! D27 D(4,5,6,7) -0.6071 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.6134 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.3363 -DE/DX = 0.0002 ! ! D30 D(10,5,6,9) -0.4432 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.2134 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) -179.6117 -DE/DX = -0.0002 ! ! D33 D(9,6,7,2) 179.567 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.1688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01109050 RMS(Int)= 0.00772931 Iteration 2 RMS(Cart)= 0.00022532 RMS(Int)= 0.00772528 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00772528 Iteration 1 RMS(Cart)= 0.00469321 RMS(Int)= 0.00328206 Iteration 2 RMS(Cart)= 0.00199266 RMS(Int)= 0.00366103 Iteration 3 RMS(Cart)= 0.00084684 RMS(Int)= 0.00401466 Iteration 4 RMS(Cart)= 0.00036005 RMS(Int)= 0.00419051 Iteration 5 RMS(Cart)= 0.00015312 RMS(Int)= 0.00426922 Iteration 6 RMS(Cart)= 0.00006512 RMS(Int)= 0.00430336 Iteration 7 RMS(Cart)= 0.00002770 RMS(Int)= 0.00431800 Iteration 8 RMS(Cart)= 0.00001178 RMS(Int)= 0.00432424 Iteration 9 RMS(Cart)= 0.00000501 RMS(Int)= 0.00432690 Iteration 10 RMS(Cart)= 0.00000213 RMS(Int)= 0.00432803 Iteration 11 RMS(Cart)= 0.00000091 RMS(Int)= 0.00432852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034760 -0.358924 0.029765 2 6 0 -0.008881 -0.152478 1.527283 3 6 0 1.172241 0.038300 2.271565 4 6 0 1.112031 0.276676 3.648758 5 6 0 -0.115053 0.294938 4.312293 6 6 0 -1.287012 0.073977 3.591215 7 6 0 -1.227614 -0.147251 2.214391 8 1 0 -2.146817 -0.308560 1.656063 9 1 0 -2.249219 0.080007 4.096229 10 1 0 -0.152194 0.482693 5.381662 11 1 0 2.031105 0.447118 4.205003 12 6 0 2.513586 0.126851 1.597552 13 8 0 2.916287 1.118746 1.027894 14 1 0 3.201685 -0.730455 1.778009 15 1 0 0.521547 0.484192 -0.471922 16 1 0 0.597788 -1.261826 -0.240066 17 1 0 -0.974111 -0.464005 -0.379911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512311 0.000000 3 C 2.545058 1.409042 0.000000 4 C 3.829049 2.437473 1.398967 0.000000 5 C 4.334746 2.822717 2.426429 1.395115 0.000000 6 C 3.823403 2.438179 2.791178 2.408279 1.393652 7 C 2.531993 1.399091 2.407697 2.776880 2.415474 8 H 2.721518 2.147490 3.393420 3.864379 3.398210 9 H 4.684586 3.416525 3.877825 3.396603 2.155816 10 H 5.420892 3.908991 3.409445 2.154916 1.086362 11 H 4.697628 3.419246 2.154753 1.087730 2.154221 12 C 2.972964 2.538858 1.503775 2.488825 3.782567 13 O 3.388653 3.228314 2.399120 3.291406 4.544773 14 H 3.636455 3.271797 2.225584 2.980045 4.298229 15 H 1.095215 2.164145 2.854635 4.167941 4.830091 16 H 1.097744 2.173068 2.885934 4.213596 4.863705 17 H 1.093936 2.160117 3.448110 4.596822 4.830191 6 7 8 9 10 6 C 0.000000 7 C 1.395749 0.000000 8 H 2.151839 1.087513 0.000000 9 H 1.086700 2.153285 2.473031 0.000000 10 H 2.158833 3.403669 4.299382 2.492390 0.000000 11 H 3.394978 3.864591 4.952088 4.297416 2.480441 12 C 4.292090 3.801605 4.681064 5.378651 4.642466 13 O 5.032880 4.492488 5.297813 6.097222 5.364274 14 H 4.907467 4.488792 5.366502 5.978574 5.070162 15 H 4.466346 3.267195 3.503846 5.358032 5.892229 16 H 4.473875 3.255569 3.469420 5.358117 5.933771 17 H 4.019599 2.625833 2.354696 4.685902 5.896397 11 12 13 14 15 11 H 0.000000 12 C 2.670984 0.000000 13 O 3.365806 1.212656 0.000000 14 H 2.940617 1.114010 2.015855 0.000000 15 H 4.914648 2.894587 2.896012 3.704146 0.000000 16 H 4.973281 2.995922 3.556724 3.336954 1.762995 17 H 5.557238 4.052592 4.429697 4.707960 1.773284 16 17 16 H 0.000000 17 H 1.768316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7148776 1.4812710 1.0055065 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8187697457 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.017585 0.015035 0.004579 Rot= 0.999997 -0.001729 0.001706 -0.000685 Ang= -0.29 deg. 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) = -384.875037531 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151599 -0.000219563 0.000263458 2 6 0.000081278 -0.000985357 0.000659201 3 6 -0.004699511 0.005384594 -0.005337707 4 6 0.001515897 -0.003798389 0.000554663 5 6 0.000078667 -0.000178355 -0.000159718 6 6 -0.000192163 0.000090044 -0.000011188 7 6 -0.000132806 0.000026211 -0.000190130 8 1 -0.000029904 0.000035633 -0.000009084 9 1 0.000002503 -0.000025432 0.000000598 10 1 0.000088259 -0.000007991 -0.000015665 11 1 -0.000006869 0.000004009 -0.000009975 12 6 0.007141773 0.003981263 0.014155610 13 8 -0.003062869 -0.002829478 -0.006341619 14 1 -0.001010161 -0.001651495 -0.003293913 15 1 0.000000109 0.000190192 -0.000137046 16 1 0.000007825 -0.000073493 -0.000018107 17 1 0.000066375 0.000057607 -0.000109380 ------------------------------------------------------------------- Cartesian Forces: Max 0.014155610 RMS 0.002930063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008120051 RMS 0.001365359 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00068 0.00917 0.01733 0.01979 0.02002 Eigenvalues --- 0.02174 0.02322 0.02389 0.02595 0.02791 Eigenvalues --- 0.04466 0.06093 0.06593 0.11842 0.13068 Eigenvalues --- 0.13862 0.14459 0.14939 0.15538 0.15662 Eigenvalues --- 0.15929 0.18321 0.19905 0.20851 0.22216 Eigenvalues --- 0.22743 0.23998 0.30041 0.31983 0.33036 Eigenvalues --- 0.33413 0.33620 0.34036 0.34481 0.35204 Eigenvalues --- 0.35252 0.35309 0.35591 0.42288 0.44011 Eigenvalues --- 0.46878 0.47988 0.48739 0.874811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.44413036D-04 EMin= 6.80155202D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03508387 RMS(Int)= 0.00199662 Iteration 2 RMS(Cart)= 0.00185069 RMS(Int)= 0.00038252 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00038252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038252 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85785 0.00001 0.00000 0.00017 0.00017 2.85803 R2 2.06966 0.00021 0.00000 0.00092 0.00092 2.07057 R3 2.07443 0.00007 0.00000 0.00066 0.00066 2.07510 R4 2.06724 -0.00003 0.00000 -0.00008 -0.00008 2.06716 R5 2.66270 -0.00042 0.00000 -0.00183 -0.00177 2.66093 R6 2.64390 -0.00002 0.00000 0.00031 0.00030 2.64420 R7 2.64366 -0.00050 0.00000 -0.00104 -0.00098 2.64269 R8 2.84172 0.00068 0.00000 0.00358 0.00358 2.84531 R9 2.63639 -0.00000 0.00000 0.00052 0.00052 2.63691 R10 2.05551 -0.00001 0.00000 -0.00047 -0.00047 2.05504 R11 2.63362 0.00034 0.00000 0.00020 0.00015 2.63377 R12 2.05293 -0.00002 0.00000 0.00014 0.00014 2.05307 R13 2.63758 0.00012 0.00000 0.00019 0.00013 2.63772 R14 2.05357 -0.00000 0.00000 -0.00003 -0.00003 2.05354 R15 2.05510 0.00002 0.00000 -0.00006 -0.00006 2.05505 R16 2.29159 -0.00035 0.00000 -0.00140 -0.00140 2.29018 R17 2.10517 0.00011 0.00000 0.00011 0.00011 2.10529 A1 1.94049 0.00002 0.00000 0.00171 0.00171 1.94220 A2 1.95032 -0.00001 0.00000 0.00010 0.00010 1.95042 A3 1.93621 0.00015 0.00000 0.00138 0.00138 1.93759 A4 1.86776 0.00002 0.00000 -0.00026 -0.00026 1.86750 A5 1.88842 -0.00014 0.00000 -0.00209 -0.00209 1.88632 A6 1.87753 -0.00005 0.00000 -0.00105 -0.00105 1.87648 A7 2.11454 -0.00040 0.00000 -0.00247 -0.00252 2.11202 A8 2.10825 0.00035 0.00000 0.00199 0.00194 2.11019 A9 2.06039 0.00006 0.00000 0.00048 0.00058 2.06097 A10 2.10249 0.00056 0.00000 0.00225 0.00192 2.10440 A11 2.11638 0.00061 0.00000 -0.00594 -0.00654 2.10985 A12 2.05963 -0.00101 0.00000 0.00901 0.00843 2.06806 A13 2.10400 -0.00043 0.00000 -0.00222 -0.00211 2.10190 A14 2.08720 0.00021 0.00000 0.00135 0.00129 2.08849 A15 2.09198 0.00022 0.00000 0.00088 0.00082 2.09280 A16 2.08459 0.00016 0.00000 0.00133 0.00133 2.08592 A17 2.09498 -0.00017 0.00000 -0.00122 -0.00122 2.09376 A18 2.10361 0.00001 0.00000 -0.00011 -0.00011 2.10350 A19 2.09408 -0.00002 0.00000 -0.00016 -0.00023 2.09386 A20 2.09817 0.00001 0.00000 0.00005 0.00008 2.09825 A21 2.09091 0.00001 0.00000 0.00014 0.00017 2.09108 A22 2.12012 -0.00029 0.00000 -0.00096 -0.00098 2.11915 A23 2.07554 0.00016 0.00000 -0.00009 -0.00009 2.07546 A24 2.08746 0.00014 0.00000 0.00110 0.00110 2.08855 A25 2.15908 0.00041 0.00000 0.00330 0.00144 2.16052 A26 2.01866 0.00103 0.00000 0.00651 0.00466 2.02331 A27 2.09491 0.00003 0.00000 0.00550 0.00364 2.09855 D1 -1.01389 0.00001 0.00000 0.00034 0.00035 -1.01354 D2 2.12904 -0.00007 0.00000 -0.00349 -0.00350 2.12554 D3 1.07178 0.00004 0.00000 0.00123 0.00124 1.07303 D4 -2.06847 -0.00004 0.00000 -0.00259 -0.00261 -2.07108 D5 -3.11623 0.00007 0.00000 0.00091 0.00092 -3.11532 D6 0.02669 -0.00001 0.00000 -0.00292 -0.00293 0.02376 D7 3.10063 0.00078 0.00000 0.01781 0.01778 3.11841 D8 0.06504 -0.00097 0.00000 -0.04274 -0.04253 0.02251 D9 -0.04226 0.00086 0.00000 0.02153 0.02152 -0.02074 D10 -3.07785 -0.00089 0.00000 -0.03901 -0.03879 -3.11664 D11 -3.11433 -0.00030 0.00000 -0.00932 -0.00923 -3.12355 D12 0.01504 -0.00017 0.00000 -0.00523 -0.00519 0.00985 D13 0.02856 -0.00038 0.00000 -0.01303 -0.01296 0.01560 D14 -3.12526 -0.00025 0.00000 -0.00893 -0.00892 -3.13418 D15 0.02902 -0.00083 0.00000 -0.01671 -0.01673 0.01228 D16 -3.11454 -0.00074 0.00000 -0.01405 -0.01412 -3.12867 D17 3.06799 0.00096 0.00000 0.04102 0.04127 3.10926 D18 -0.07557 0.00105 0.00000 0.04368 0.04388 -0.03169 D19 1.36260 -0.00633 0.00000 0.05873 0.05872 1.42132 D20 -1.93494 0.00449 0.00000 0.17165 0.17167 -1.76327 D21 -1.67552 -0.00812 0.00000 0.00000 0.00000 -1.67552 D22 1.31012 0.00270 0.00000 0.11291 0.11296 1.42308 D23 -0.00071 0.00027 0.00000 0.00262 0.00266 0.00195 D24 -3.13962 0.00020 0.00000 0.00293 0.00292 -3.13670 D25 -3.14033 0.00018 0.00000 -0.00004 0.00004 -3.14029 D26 0.00394 0.00011 0.00000 0.00027 0.00031 0.00425 D27 -0.01322 0.00023 0.00000 0.00607 0.00604 -0.00718 D28 3.13574 -0.00003 0.00000 0.00203 0.00200 3.13774 D29 3.12568 0.00030 0.00000 0.00576 0.00577 3.13145 D30 -0.00854 0.00004 0.00000 0.00172 0.00174 -0.00681 D31 -0.00107 -0.00017 0.00000 -0.00070 -0.00072 -0.00179 D32 -3.13036 -0.00030 0.00000 -0.00481 -0.00478 -3.13514 D33 3.13318 0.00009 0.00000 0.00332 0.00330 3.13648 D34 0.00390 -0.00004 0.00000 -0.00079 -0.00076 0.00314 Item Value Threshold Converged? Maximum Force 0.003794 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.191481 0.001800 NO RMS Displacement 0.035023 0.001200 NO Predicted change in Energy=-4.985944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048392 -0.355939 0.037565 2 6 0 -0.005390 -0.141205 1.533681 3 6 0 1.169999 0.075520 2.278161 4 6 0 1.107332 0.300542 3.656966 5 6 0 -0.121456 0.299027 4.318173 6 6 0 -1.290214 0.068845 3.594639 7 6 0 -1.226159 -0.149327 2.217463 8 1 0 -2.141741 -0.322443 1.656785 9 1 0 -2.252977 0.061581 4.098543 10 1 0 -0.161761 0.479206 5.388806 11 1 0 2.023381 0.478241 4.215435 12 6 0 2.514318 0.128645 1.602120 13 8 0 2.948431 1.111497 1.041511 14 1 0 3.133857 -0.794265 1.676682 15 1 0 0.521921 0.492337 -0.469147 16 1 0 0.628253 -1.250867 -0.224499 17 1 0 -0.956056 -0.481394 -0.377103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512404 0.000000 3 C 2.542525 1.408105 0.000000 4 C 3.827843 2.437546 1.398451 0.000000 5 C 4.333755 2.821466 2.424760 1.395391 0.000000 6 C 3.824275 2.437712 2.790305 2.409521 1.393729 7 C 2.533599 1.399250 2.407450 2.778440 2.415445 8 H 2.723908 2.147556 3.392950 3.865916 3.398642 9 H 4.686380 3.416326 3.876951 3.397612 2.155922 10 H 5.420093 3.907858 3.407735 2.154481 1.086436 11 H 4.695853 3.419273 2.154872 1.087479 2.154762 12 C 2.960312 2.535041 1.505672 2.496307 3.788572 13 O 3.401692 3.246006 2.401119 3.299682 4.562984 14 H 3.521211 3.209643 2.230480 3.037587 4.332416 15 H 1.095700 2.165815 2.853322 4.171846 4.834226 16 H 1.098095 2.173488 2.883765 4.207393 4.857994 17 H 1.093894 2.161155 3.446838 4.598120 4.832312 6 7 8 9 10 6 C 0.000000 7 C 1.395820 0.000000 8 H 2.152553 1.087483 0.000000 9 H 1.086685 2.153438 2.474274 0.000000 10 H 2.158897 3.403735 4.300110 2.492463 0.000000 11 H 3.396013 3.865908 4.953386 4.298198 2.480252 12 C 4.295133 3.800932 4.678179 5.381796 4.650084 13 O 5.056846 4.516608 5.323964 6.123921 5.382570 14 H 4.898563 4.440510 5.296692 5.967903 5.124714 15 H 4.469623 3.268852 3.504076 5.361847 5.897729 16 H 4.473027 3.258131 3.474776 5.358423 5.926759 17 H 4.023575 2.629639 2.359621 4.691293 5.899099 11 12 13 14 15 11 H 0.000000 12 C 2.681911 0.000000 13 O 3.366084 1.211913 0.000000 14 H 3.049212 1.114070 2.017363 0.000000 15 H 4.919338 2.896907 2.924620 3.616924 0.000000 16 H 4.964797 2.965946 3.544964 3.178211 1.763497 17 H 5.557819 4.041407 4.449134 4.587299 1.772298 16 17 16 H 0.000000 17 H 1.767884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7277205 1.4737022 1.0015836 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6678926860 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.018255 0.005180 0.006879 Rot= 0.999999 0.000571 0.001373 0.000208 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875539833 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029101 -0.000110560 -0.000080359 2 6 -0.000009553 -0.000355417 -0.000253516 3 6 -0.000765746 0.002821928 -0.001370683 4 6 0.000243895 -0.002236059 0.000342340 5 6 0.000252469 0.000152724 0.000161876 6 6 -0.000109514 -0.000057180 -0.000097127 7 6 0.000147426 0.000106639 -0.000056265 8 1 -0.000039988 0.000023985 0.000000593 9 1 0.000005233 -0.000012673 0.000002057 10 1 -0.000035763 -0.000038752 -0.000020489 11 1 0.000020490 0.000017421 -0.000000381 12 6 0.001316473 0.000385421 0.003830372 13 8 -0.000824588 -0.000693920 -0.002399572 14 1 -0.000132061 -0.000081091 -0.000141082 15 1 -0.000013923 -0.000020026 0.000034311 16 1 -0.000031063 0.000085588 0.000032027 17 1 -0.000052888 0.000011973 0.000015898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830372 RMS 0.000880361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897276 RMS 0.000442455 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-04 DEPred=-4.99D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.1905D+00 7.0103D-01 Trust test= 1.01D+00 RLast= 2.34D-01 DXMaxT set to 7.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00913 0.01725 0.01974 0.02005 Eigenvalues --- 0.02173 0.02321 0.02383 0.02595 0.02794 Eigenvalues --- 0.04427 0.06085 0.06586 0.11840 0.13071 Eigenvalues --- 0.13867 0.14452 0.14940 0.15544 0.15667 Eigenvalues --- 0.15934 0.18351 0.19909 0.20897 0.22224 Eigenvalues --- 0.22760 0.24008 0.30065 0.31979 0.33045 Eigenvalues --- 0.33412 0.33639 0.34039 0.34480 0.35204 Eigenvalues --- 0.35252 0.35309 0.35593 0.42296 0.44017 Eigenvalues --- 0.46875 0.47999 0.48733 0.875031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.22085297D-06 EMin= 6.80175832D-04 Quartic linear search produced a step of 0.06943. Iteration 1 RMS(Cart)= 0.00360616 RMS(Int)= 0.00003349 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00002886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002886 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85803 0.00000 0.00001 -0.00011 -0.00009 2.85794 R2 2.07057 -0.00004 0.00006 -0.00010 -0.00003 2.07054 R3 2.07510 -0.00009 0.00005 -0.00027 -0.00022 2.07487 R4 2.06716 0.00004 -0.00001 0.00008 0.00007 2.06723 R5 2.66093 0.00014 -0.00012 0.00043 0.00031 2.66125 R6 2.64420 -0.00009 0.00002 -0.00016 -0.00014 2.64406 R7 2.64269 -0.00004 -0.00007 -0.00012 -0.00018 2.64251 R8 2.84531 -0.00027 0.00025 -0.00125 -0.00101 2.84430 R9 2.63691 -0.00011 0.00004 -0.00019 -0.00015 2.63675 R10 2.05504 0.00002 -0.00003 0.00004 0.00001 2.05505 R11 2.63377 0.00018 0.00001 0.00036 0.00036 2.63413 R12 2.05307 -0.00003 0.00001 -0.00008 -0.00007 2.05300 R13 2.63772 0.00006 0.00001 0.00011 0.00011 2.63783 R14 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 R15 2.05505 0.00003 -0.00000 0.00010 0.00009 2.05514 R16 2.29018 0.00025 -0.00010 0.00033 0.00024 2.29042 R17 2.10529 -0.00002 0.00001 0.00012 0.00012 2.10541 A1 1.94220 -0.00002 0.00012 -0.00007 0.00005 1.94225 A2 1.95042 -0.00000 0.00001 -0.00006 -0.00005 1.95037 A3 1.93759 -0.00004 0.00010 -0.00043 -0.00033 1.93726 A4 1.86750 0.00001 -0.00002 -0.00005 -0.00007 1.86743 A5 1.88632 0.00002 -0.00015 0.00027 0.00013 1.88645 A6 1.87648 0.00004 -0.00007 0.00037 0.00029 1.87678 A7 2.11202 0.00022 -0.00018 0.00086 0.00068 2.11270 A8 2.11019 -0.00002 0.00013 -0.00003 0.00010 2.11029 A9 2.06097 -0.00019 0.00004 -0.00083 -0.00079 2.06019 A10 2.10440 0.00021 0.00013 0.00077 0.00087 2.10528 A11 2.10985 -0.00008 -0.00045 -0.00081 -0.00132 2.10852 A12 2.06806 -0.00010 0.00059 0.00024 0.00077 2.06883 A13 2.10190 -0.00003 -0.00015 -0.00003 -0.00017 2.10173 A14 2.08849 0.00001 0.00009 -0.00029 -0.00021 2.08828 A15 2.09280 0.00003 0.00006 0.00032 0.00038 2.09318 A16 2.08592 -0.00010 0.00009 -0.00049 -0.00039 2.08553 A17 2.09376 0.00009 -0.00008 0.00063 0.00054 2.09430 A18 2.10350 0.00001 -0.00001 -0.00014 -0.00015 2.10335 A19 2.09386 0.00007 -0.00002 0.00037 0.00035 2.09420 A20 2.09825 -0.00004 0.00001 -0.00019 -0.00018 2.09806 A21 2.09108 -0.00003 0.00001 -0.00018 -0.00016 2.09092 A22 2.11915 0.00005 -0.00007 0.00027 0.00020 2.11935 A23 2.07546 0.00000 -0.00001 0.00015 0.00014 2.07560 A24 2.08855 -0.00005 0.00008 -0.00042 -0.00034 2.08822 A25 2.16052 0.00040 0.00010 0.00233 0.00229 2.16281 A26 2.02331 -0.00021 0.00032 -0.00182 -0.00164 2.02168 A27 2.09855 -0.00009 0.00025 -0.00052 -0.00040 2.09815 D1 -1.01354 0.00002 0.00002 0.00025 0.00028 -1.01326 D2 2.12554 -0.00003 -0.00024 -0.00133 -0.00158 2.12396 D3 1.07303 0.00002 0.00009 0.00010 0.00019 1.07322 D4 -2.07108 -0.00004 -0.00018 -0.00148 -0.00166 -2.07274 D5 -3.11532 0.00003 0.00006 0.00024 0.00031 -3.11501 D6 0.02376 -0.00002 -0.00020 -0.00134 -0.00155 0.02221 D7 3.11841 0.00038 0.00123 0.00275 0.00399 3.12240 D8 0.02251 -0.00046 -0.00295 -0.00254 -0.00548 0.01703 D9 -0.02074 0.00043 0.00149 0.00429 0.00579 -0.01495 D10 -3.11664 -0.00040 -0.00269 -0.00100 -0.00368 -3.12032 D11 -3.12355 -0.00014 -0.00064 -0.00136 -0.00199 -3.12554 D12 0.00985 -0.00007 -0.00036 -0.00050 -0.00085 0.00900 D13 0.01560 -0.00019 -0.00090 -0.00289 -0.00379 0.01181 D14 -3.13418 -0.00012 -0.00062 -0.00203 -0.00265 -3.13683 D15 0.01228 -0.00042 -0.00116 -0.00352 -0.00468 0.00760 D16 -3.12867 -0.00034 -0.00098 -0.00181 -0.00280 -3.13147 D17 3.10926 0.00039 0.00287 0.00163 0.00452 3.11378 D18 -0.03169 0.00047 0.00305 0.00333 0.00639 -0.02529 D19 1.42132 -0.00207 0.00408 0.00520 0.00927 1.43059 D20 -1.76327 0.00060 0.01192 0.00474 0.01666 -1.74661 D21 -1.67552 -0.00290 0.00000 0.00000 0.00000 -1.67552 D22 1.42308 -0.00022 0.00784 -0.00046 0.00738 1.43046 D23 0.00195 0.00017 0.00018 0.00121 0.00139 0.00335 D24 -3.13670 0.00010 0.00020 0.00005 0.00026 -3.13644 D25 -3.14029 0.00008 0.00000 -0.00050 -0.00049 -3.14078 D26 0.00425 0.00002 0.00002 -0.00165 -0.00163 0.00262 D27 -0.00718 0.00007 0.00042 0.00022 0.00063 -0.00655 D28 3.13774 -0.00003 0.00014 -0.00006 0.00008 3.13782 D29 3.13145 0.00014 0.00040 0.00138 0.00178 3.13323 D30 -0.00681 0.00003 0.00012 0.00110 0.00123 -0.00558 D31 -0.00179 -0.00006 -0.00005 0.00066 0.00061 -0.00118 D32 -3.13514 -0.00013 -0.00033 -0.00021 -0.00054 -3.13568 D33 3.13648 0.00004 0.00023 0.00094 0.00116 3.13765 D34 0.00314 -0.00002 -0.00005 0.00007 0.00002 0.00315 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.017242 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-4.754298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049297 -0.356418 0.037761 2 6 0 -0.004884 -0.140129 1.533589 3 6 0 1.169606 0.080850 2.278549 4 6 0 1.107155 0.302555 3.657803 5 6 0 -0.121542 0.299100 4.319002 6 6 0 -1.289967 0.068573 3.594671 7 6 0 -1.225601 -0.148686 2.217307 8 1 0 -2.141197 -0.322493 1.656768 9 1 0 -2.252818 0.059836 4.098379 10 1 0 -0.162474 0.476873 5.389977 11 1 0 2.023229 0.480888 4.216038 12 6 0 2.513515 0.129838 1.602565 13 8 0 2.954096 1.110903 1.043605 14 1 0 3.124733 -0.799270 1.669388 15 1 0 0.520608 0.492444 -0.470001 16 1 0 0.631423 -1.250032 -0.223265 17 1 0 -0.955047 -0.484831 -0.376355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512355 0.000000 3 C 2.543113 1.408270 0.000000 4 C 3.828578 2.438213 1.398354 0.000000 5 C 4.334503 2.822243 2.424489 1.395311 0.000000 6 C 3.824376 2.437837 2.789592 2.409341 1.393921 7 C 2.533562 1.399176 2.406960 2.778561 2.415902 8 H 2.724078 2.147618 3.392745 3.866085 3.398952 9 H 4.686323 3.416335 3.876237 3.397416 2.155982 10 H 5.420833 3.908612 3.407676 2.154709 1.086400 11 H 4.696327 3.419713 2.154661 1.087484 2.154923 12 C 2.959294 2.533766 1.505139 2.496334 3.788299 13 O 3.406259 3.249727 2.402187 3.301311 4.565830 14 H 3.509505 3.201158 2.228948 3.039480 4.331879 15 H 1.095684 2.165794 2.853969 4.173592 4.835731 16 H 1.097976 2.173317 2.884435 4.207082 4.857876 17 H 1.093933 2.160906 3.447124 4.598596 4.832769 6 7 8 9 10 6 C 0.000000 7 C 1.395878 0.000000 8 H 2.152439 1.087533 0.000000 9 H 1.086684 2.153390 2.473883 0.000000 10 H 2.158951 3.404027 4.300137 2.492324 0.000000 11 H 3.396081 3.866031 4.953558 4.298338 2.481018 12 C 4.294032 3.799536 4.676952 5.380699 4.650359 13 O 5.060282 4.520399 5.328471 6.127670 5.385717 14 H 4.893816 4.432706 5.287485 5.962895 5.126115 15 H 4.469833 3.268320 3.503210 5.361823 5.899677 16 H 4.472929 3.258511 3.475957 5.358284 5.926294 17 H 4.023365 2.629310 2.359427 4.690855 5.899460 11 12 13 14 15 11 H 0.000000 12 C 2.682137 0.000000 13 O 3.365674 1.212038 0.000000 14 H 3.055739 1.114135 2.017296 0.000000 15 H 4.921074 2.898049 2.931784 3.609291 0.000000 16 H 4.963932 2.963101 3.545953 3.162580 1.763344 17 H 5.558131 4.040403 4.454666 4.574772 1.772398 16 17 16 H 0.000000 17 H 1.768010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7275127 1.4730312 1.0009340 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6369054516 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.002694 0.001194 0.000426 Rot= 1.000000 0.000027 0.000175 0.000057 Ang= 0.02 deg. 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) = -384.875544829 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010269 -0.000019391 -0.000018208 2 6 0.000013086 -0.000004846 -0.000038172 3 6 -0.000742661 0.002369900 -0.001303478 4 6 0.000199596 -0.001856053 0.000292175 5 6 0.000052075 0.000009359 0.000029919 6 6 -0.000030531 -0.000009296 -0.000029208 7 6 0.000032727 -0.000000763 0.000026086 8 1 -0.000008511 0.000001591 0.000005252 9 1 0.000000061 0.000001401 -0.000002838 10 1 -0.000013504 -0.000004553 -0.000007764 11 1 0.000002570 0.000003617 0.000007351 12 6 0.001466102 0.000189922 0.002976370 13 8 -0.000947435 -0.000695701 -0.001954013 14 1 -0.000004474 -0.000002657 0.000007162 15 1 -0.000011869 -0.000005290 0.000002207 16 1 -0.000008733 0.000016158 0.000005979 17 1 -0.000008769 0.000006603 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976370 RMS 0.000736875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503540 RMS 0.000373747 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 45 out of 61 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 DE= -5.00D-06 DEPred=-4.75D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.1905D+00 7.7234D-02 Trust test= 1.05D+00 RLast= 2.57D-02 DXMaxT set to 7.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00068 0.00869 0.01724 0.01981 0.02005 Eigenvalues --- 0.02176 0.02321 0.02396 0.02595 0.02795 Eigenvalues --- 0.04520 0.06085 0.06590 0.11837 0.12993 Eigenvalues --- 0.13857 0.14451 0.14952 0.15527 0.15670 Eigenvalues --- 0.15929 0.18340 0.19975 0.20904 0.22220 Eigenvalues --- 0.22708 0.23566 0.30072 0.31980 0.33037 Eigenvalues --- 0.33411 0.33595 0.34029 0.34454 0.35204 Eigenvalues --- 0.35250 0.35309 0.35586 0.42299 0.44072 Eigenvalues --- 0.46788 0.47981 0.48686 0.875691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01955624D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07260 -0.07260 Iteration 1 RMS(Cart)= 0.00051528 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85794 0.00001 -0.00001 0.00003 0.00003 2.85796 R2 2.07054 -0.00001 -0.00000 -0.00001 -0.00001 2.07053 R3 2.07487 -0.00002 -0.00002 -0.00005 -0.00007 2.07481 R4 2.06723 0.00001 0.00001 0.00001 0.00001 2.06725 R5 2.66125 0.00001 0.00002 -0.00002 0.00001 2.66125 R6 2.64406 -0.00000 -0.00001 0.00003 0.00002 2.64408 R7 2.64251 -0.00000 -0.00001 0.00001 0.00000 2.64251 R8 2.84430 -0.00002 -0.00007 -0.00001 -0.00008 2.84422 R9 2.63675 -0.00002 -0.00001 -0.00003 -0.00005 2.63671 R10 2.05505 0.00001 0.00000 0.00002 0.00002 2.05507 R11 2.63413 0.00002 0.00003 0.00004 0.00007 2.63419 R12 2.05300 -0.00001 -0.00000 -0.00002 -0.00002 2.05297 R13 2.63783 -0.00002 0.00001 -0.00007 -0.00006 2.63776 R14 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05353 R15 2.05514 0.00000 0.00001 0.00001 0.00001 2.05515 R16 2.29042 -0.00001 0.00002 -0.00003 -0.00001 2.29041 R17 2.10541 -0.00000 0.00001 0.00001 0.00002 2.10542 A1 1.94225 0.00001 0.00000 0.00002 0.00002 1.94227 A2 1.95037 0.00000 -0.00000 0.00003 0.00003 1.95040 A3 1.93726 -0.00001 -0.00002 -0.00007 -0.00010 1.93716 A4 1.86743 0.00000 -0.00000 0.00002 0.00002 1.86745 A5 1.88645 -0.00000 0.00001 -0.00006 -0.00005 1.88639 A6 1.87678 0.00001 0.00002 0.00006 0.00009 1.87686 A7 2.11270 0.00006 0.00005 0.00016 0.00021 2.11292 A8 2.11029 -0.00002 0.00001 -0.00009 -0.00008 2.11020 A9 2.06019 -0.00004 -0.00006 -0.00007 -0.00013 2.06006 A10 2.10528 0.00003 0.00006 -0.00000 0.00006 2.10534 A11 2.10852 0.00001 -0.00010 0.00005 -0.00005 2.10847 A12 2.06883 -0.00002 0.00006 -0.00004 0.00002 2.06885 A13 2.10173 0.00000 -0.00001 0.00005 0.00004 2.10176 A14 2.08828 0.00000 -0.00002 0.00000 -0.00001 2.08826 A15 2.09318 -0.00000 0.00003 -0.00005 -0.00002 2.09315 A16 2.08553 -0.00002 -0.00003 -0.00004 -0.00007 2.08546 A17 2.09430 0.00002 0.00004 0.00011 0.00015 2.09445 A18 2.10335 -0.00001 -0.00001 -0.00008 -0.00009 2.10327 A19 2.09420 0.00000 0.00003 -0.00003 -0.00000 2.09420 A20 2.09806 -0.00000 -0.00001 0.00001 0.00000 2.09806 A21 2.09092 -0.00000 -0.00001 0.00001 0.00000 2.09092 A22 2.11935 0.00002 0.00001 0.00009 0.00010 2.11945 A23 2.07560 -0.00000 0.00001 0.00001 0.00002 2.07562 A24 2.08822 -0.00002 -0.00002 -0.00010 -0.00012 2.08809 A25 2.16281 0.00005 0.00017 0.00003 0.00019 2.16300 A26 2.02168 -0.00000 -0.00012 -0.00005 -0.00017 2.02151 A27 2.09815 0.00002 -0.00003 0.00001 -0.00002 2.09813 D1 -1.01326 0.00001 0.00002 -0.00087 -0.00085 -1.01411 D2 2.12396 -0.00002 -0.00011 -0.00073 -0.00084 2.12312 D3 1.07322 0.00001 0.00001 -0.00081 -0.00079 1.07243 D4 -2.07274 -0.00001 -0.00012 -0.00067 -0.00079 -2.07352 D5 -3.11501 0.00001 0.00002 -0.00075 -0.00073 -3.11574 D6 0.02221 -0.00001 -0.00011 -0.00061 -0.00072 0.02149 D7 3.12240 0.00029 0.00029 -0.00008 0.00021 3.12261 D8 0.01703 -0.00040 -0.00040 -0.00029 -0.00069 0.01634 D9 -0.01495 0.00031 0.00042 -0.00022 0.00020 -0.01475 D10 -3.12032 -0.00038 -0.00027 -0.00043 -0.00069 -3.12101 D11 -3.12554 -0.00010 -0.00014 0.00008 -0.00007 -3.12561 D12 0.00900 -0.00006 -0.00006 -0.00001 -0.00007 0.00893 D13 0.01181 -0.00012 -0.00027 0.00022 -0.00006 0.01175 D14 -3.13683 -0.00008 -0.00019 0.00013 -0.00006 -3.13689 D15 0.00760 -0.00032 -0.00034 0.00010 -0.00024 0.00736 D16 -3.13147 -0.00027 -0.00020 0.00007 -0.00014 -3.13161 D17 3.11378 0.00036 0.00033 0.00030 0.00063 3.11441 D18 -0.02529 0.00040 0.00046 0.00027 0.00074 -0.02456 D19 1.43059 -0.00183 0.00067 0.00020 0.00088 1.43147 D20 -1.74661 0.00033 0.00121 -0.00023 0.00098 -1.74564 D21 -1.67552 -0.00250 0.00000 0.00000 0.00000 -1.67552 D22 1.43046 -0.00034 0.00054 -0.00044 0.00010 1.43056 D23 0.00335 0.00013 0.00010 0.00003 0.00013 0.00348 D24 -3.13644 0.00008 0.00002 0.00004 0.00006 -3.13639 D25 -3.14078 0.00008 -0.00004 0.00006 0.00003 -3.14075 D26 0.00262 0.00004 -0.00012 0.00007 -0.00005 0.00257 D27 -0.00655 0.00006 0.00005 -0.00004 0.00001 -0.00654 D28 3.13782 -0.00002 0.00001 -0.00001 -0.00001 3.13781 D29 3.13323 0.00010 0.00013 -0.00004 0.00009 3.13332 D30 -0.00558 0.00002 0.00009 -0.00002 0.00007 -0.00551 D31 -0.00118 -0.00007 0.00004 -0.00009 -0.00005 -0.00123 D32 -3.13568 -0.00011 -0.00004 -0.00001 -0.00005 -3.13572 D33 3.13765 0.00002 0.00008 -0.00011 -0.00003 3.13762 D34 0.00315 -0.00002 0.00000 -0.00003 -0.00003 0.00312 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-4.458356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049212 -0.356307 0.037658 2 6 0 -0.004784 -0.139944 1.533496 3 6 0 1.169618 0.081302 2.278522 4 6 0 1.107142 0.302803 3.657809 5 6 0 -0.121513 0.299178 4.319035 6 6 0 -1.289910 0.068509 3.594637 7 6 0 -1.225462 -0.148706 2.217304 8 1 0 -2.141085 -0.322654 1.656840 9 1 0 -2.252776 0.059618 4.098311 10 1 0 -0.162592 0.476831 5.390010 11 1 0 2.023208 0.481214 4.216051 12 6 0 2.513578 0.129656 1.602688 13 8 0 2.954949 1.110450 1.043886 14 1 0 3.124099 -0.799927 1.669425 15 1 0 0.519515 0.492973 -0.470324 16 1 0 0.632102 -1.249350 -0.223471 17 1 0 -0.955170 -0.485645 -0.376096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512369 0.000000 3 C 2.543283 1.408274 0.000000 4 C 3.828725 2.438259 1.398355 0.000000 5 C 4.334627 2.822353 2.424496 1.395287 0.000000 6 C 3.824371 2.437889 2.789552 2.409303 1.393955 7 C 2.533525 1.399187 2.406878 2.778481 2.415900 8 H 2.724020 2.147645 3.392702 3.866013 3.398916 9 H 4.686262 3.416368 3.876195 3.397386 2.156013 10 H 5.420946 3.908710 3.407724 2.154769 1.086387 11 H 4.696496 3.419750 2.154661 1.087494 2.154895 12 C 2.959490 2.533697 1.505097 2.496310 3.788269 13 O 3.406931 3.250111 2.402265 3.301405 4.566112 14 H 3.509187 3.200620 2.228803 3.039375 4.331566 15 H 1.095677 2.165819 2.854517 4.174081 4.835952 16 H 1.097942 2.173324 2.884360 4.207039 4.858007 17 H 1.093939 2.160853 3.447195 4.598605 4.832720 6 7 8 9 10 6 C 0.000000 7 C 1.395845 0.000000 8 H 2.152340 1.087541 0.000000 9 H 1.086682 2.153361 2.473740 0.000000 10 H 2.158920 3.403976 4.300020 2.492272 0.000000 11 H 3.396061 3.865960 4.953494 4.298331 2.481113 12 C 4.293963 3.799428 4.676901 5.380629 4.650401 13 O 5.060711 4.520864 5.329077 6.128145 5.386031 14 H 4.893271 4.432036 5.286787 5.962306 5.125935 15 H 4.469687 3.268033 3.502694 5.361513 5.899919 16 H 4.473123 3.258733 3.476334 5.358518 5.926416 17 H 4.023165 2.629127 2.359193 4.690567 5.899366 11 12 13 14 15 11 H 0.000000 12 C 2.682112 0.000000 13 O 3.365518 1.212034 0.000000 14 H 3.055911 1.114143 2.017288 0.000000 15 H 4.921722 2.899253 2.933504 3.610260 0.000000 16 H 4.963808 2.962510 3.545486 3.161500 1.763321 17 H 5.558181 4.040594 4.455659 4.574207 1.772362 16 17 16 H 0.000000 17 H 1.768042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7273761 1.4729723 1.0008383 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.6318800427 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000391 0.000116 -0.000008 Rot= 1.000000 0.000001 0.000023 0.000043 Ang= 0.01 deg. 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) = -384.875544877 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003273 0.000001447 0.000004629 2 6 -0.000003054 0.000001530 -0.000007354 3 6 -0.000745785 0.002326282 -0.001317856 4 6 0.000215777 -0.001827581 0.000302618 5 6 0.000006164 -0.000000877 0.000003940 6 6 -0.000003910 -0.000000484 -0.000000361 7 6 0.000004449 0.000000214 0.000000609 8 1 -0.000002001 0.000000308 -0.000000302 9 1 -0.000000346 -0.000000318 -0.000002402 10 1 -0.000000135 -0.000000832 0.000000073 11 1 -0.000000003 -0.000000737 0.000001657 12 6 0.001486729 0.000185676 0.002960126 13 8 -0.000954615 -0.000684966 -0.001947849 14 1 -0.000001937 -0.000001685 0.000003539 15 1 -0.000001747 0.000000502 0.000000539 16 1 -0.000001165 0.000000473 -0.000000498 17 1 -0.000001694 0.000001048 -0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960126 RMS 0.000732505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490772 RMS 0.000371654 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 45 out of 61 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= -4.84D-08 DEPred=-4.46D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.80D-03 DXMaxT set to 7.08D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00068 0.00900 0.01720 0.01981 0.02005 Eigenvalues --- 0.02175 0.02322 0.02398 0.02596 0.02796 Eigenvalues --- 0.04335 0.06087 0.06560 0.11843 0.12653 Eigenvalues --- 0.13817 0.14516 0.15031 0.15526 0.15671 Eigenvalues --- 0.15904 0.18535 0.20080 0.20845 0.21671 Eigenvalues --- 0.22279 0.22906 0.30091 0.32005 0.33106 Eigenvalues --- 0.33415 0.33906 0.34027 0.34363 0.35210 Eigenvalues --- 0.35237 0.35317 0.35600 0.42298 0.43949 Eigenvalues --- 0.46500 0.47937 0.48657 0.875851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.27759794D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06139 -0.06597 0.00458 Iteration 1 RMS(Cart)= 0.00005671 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00000 0.00000 -0.00001 -0.00001 2.85795 R2 2.07053 -0.00000 -0.00000 -0.00000 -0.00000 2.07053 R3 2.07481 -0.00000 -0.00000 -0.00000 -0.00000 2.07480 R4 2.06725 0.00000 0.00000 0.00001 0.00001 2.06725 R5 2.66125 -0.00000 -0.00000 0.00000 0.00000 2.66126 R6 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R7 2.64251 -0.00000 0.00000 0.00001 0.00001 2.64251 R8 2.84422 0.00000 -0.00000 0.00000 -0.00000 2.84422 R9 2.63671 -0.00000 -0.00000 -0.00000 -0.00001 2.63670 R10 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R11 2.63419 0.00001 0.00000 0.00001 0.00001 2.63420 R12 2.05297 -0.00000 -0.00000 0.00000 -0.00000 2.05297 R13 2.63776 0.00000 -0.00000 0.00000 -0.00000 2.63776 R14 2.05353 -0.00000 -0.00000 -0.00000 -0.00000 2.05353 R15 2.05515 0.00000 0.00000 0.00001 0.00001 2.05516 R16 2.29041 -0.00000 -0.00000 -0.00000 -0.00001 2.29041 R17 2.10542 0.00000 0.00000 0.00000 0.00000 2.10543 A1 1.94227 0.00000 0.00000 0.00000 0.00000 1.94228 A2 1.95040 0.00000 0.00000 0.00000 0.00000 1.95041 A3 1.93716 -0.00000 -0.00000 -0.00001 -0.00001 1.93715 A4 1.86745 0.00000 0.00000 0.00002 0.00002 1.86747 A5 1.88639 -0.00000 -0.00000 -0.00001 -0.00001 1.88638 A6 1.87686 -0.00000 0.00000 -0.00000 -0.00000 1.87686 A7 2.11292 0.00001 0.00001 0.00001 0.00002 2.11294 A8 2.11020 0.00000 -0.00001 0.00000 -0.00000 2.11020 A9 2.06006 -0.00001 -0.00000 -0.00001 -0.00002 2.06004 A10 2.10534 0.00002 -0.00000 0.00000 0.00000 2.10534 A11 2.10847 0.00001 0.00000 0.00005 0.00005 2.10853 A12 2.06885 -0.00001 -0.00000 -0.00005 -0.00006 2.06879 A13 2.10176 -0.00001 0.00000 0.00001 0.00001 2.10178 A14 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A15 2.09315 0.00000 -0.00000 -0.00001 -0.00001 2.09314 A16 2.08546 -0.00000 -0.00000 -0.00001 -0.00001 2.08545 A17 2.09445 0.00000 0.00001 0.00001 0.00001 2.09446 A18 2.10327 0.00000 -0.00000 0.00001 0.00000 2.10327 A19 2.09420 0.00000 -0.00000 0.00000 0.00000 2.09420 A20 2.09806 -0.00000 0.00000 0.00001 0.00001 2.09808 A21 2.09092 -0.00000 0.00000 -0.00001 -0.00001 2.09091 A22 2.11945 0.00000 0.00001 0.00001 0.00001 2.11947 A23 2.07562 -0.00000 0.00000 0.00000 0.00000 2.07562 A24 2.08809 -0.00000 -0.00001 -0.00001 -0.00002 2.08807 A25 2.16300 0.00003 0.00000 0.00004 0.00004 2.16304 A26 2.02151 0.00001 -0.00000 -0.00006 -0.00006 2.02145 A27 2.09813 0.00002 0.00000 0.00001 0.00001 2.09815 D1 -1.01411 0.00001 -0.00005 -0.00002 -0.00007 -1.01418 D2 2.12312 -0.00001 -0.00004 0.00001 -0.00004 2.12308 D3 1.07243 0.00001 -0.00005 0.00001 -0.00004 1.07239 D4 -2.07352 -0.00001 -0.00004 0.00003 -0.00001 -2.07354 D5 -3.11574 0.00001 -0.00005 -0.00000 -0.00005 -3.11579 D6 0.02149 -0.00001 -0.00004 0.00002 -0.00002 0.02147 D7 3.12261 0.00028 -0.00001 0.00003 0.00003 3.12263 D8 0.01634 -0.00039 -0.00002 0.00002 -0.00000 0.01634 D9 -0.01475 0.00030 -0.00001 0.00001 -0.00000 -0.01475 D10 -3.12101 -0.00037 -0.00003 -0.00000 -0.00003 -3.12104 D11 -3.12561 -0.00010 0.00001 -0.00003 -0.00002 -3.12563 D12 0.00893 -0.00005 -0.00000 -0.00002 -0.00002 0.00891 D13 0.01175 -0.00012 0.00001 -0.00001 0.00000 0.01176 D14 -3.13689 -0.00008 0.00001 0.00000 0.00001 -3.13688 D15 0.00736 -0.00031 0.00001 -0.00001 0.00000 0.00736 D16 -3.13161 -0.00027 0.00000 -0.00000 0.00000 -3.13160 D17 3.11441 0.00035 0.00002 0.00001 0.00003 3.11444 D18 -0.02456 0.00039 0.00002 0.00002 0.00003 -0.02453 D19 1.43147 -0.00183 0.00001 0.00001 0.00003 1.43150 D20 -1.74564 0.00033 -0.00002 -0.00002 -0.00004 -1.74568 D21 -1.67552 -0.00249 0.00000 0.00000 -0.00000 -1.67552 D22 1.43056 -0.00033 -0.00003 -0.00004 -0.00007 1.43049 D23 0.00348 0.00012 0.00000 -0.00000 -0.00000 0.00348 D24 -3.13639 0.00008 0.00000 0.00001 0.00001 -3.13638 D25 -3.14075 0.00008 0.00000 -0.00001 -0.00000 -3.14075 D26 0.00257 0.00004 0.00000 0.00000 0.00001 0.00258 D27 -0.00654 0.00006 -0.00000 0.00001 0.00001 -0.00653 D28 3.13781 -0.00002 -0.00000 0.00001 0.00001 3.13782 D29 3.13332 0.00010 -0.00000 -0.00000 -0.00001 3.13332 D30 -0.00551 0.00002 -0.00000 -0.00000 -0.00000 -0.00552 D31 -0.00123 -0.00006 -0.00001 -0.00000 -0.00001 -0.00124 D32 -3.13572 -0.00011 -0.00000 -0.00001 -0.00001 -3.13573 D33 3.13762 0.00002 -0.00001 -0.00000 -0.00001 3.13761 D34 0.00312 -0.00002 -0.00000 -0.00001 -0.00001 0.00311 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.475680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4083 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3992 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3984 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5051 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.394 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3958 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.212 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1141 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.284 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7497 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9912 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.997 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0824 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0613 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9058 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0325 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.627 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.8067 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5362 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4222 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6487 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9289 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4883 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0033 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5084 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9887 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2102 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8009 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4358 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.924 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.639 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.9307 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.8239 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2142 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -58.1044 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.6459 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.4456 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.8042 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -178.519 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.2313 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.9121 -DE/DX = 0.0003 ! ! D8 D(1,2,3,12) 0.9365 -DE/DX = -0.0004 ! ! D9 D(7,2,3,4) -0.8451 -DE/DX = 0.0003 ! ! D10 D(7,2,3,12) -178.8208 -DE/DX = -0.0004 ! ! D11 D(1,2,7,6) -179.0842 -DE/DX = -0.0001 ! ! D12 D(1,2,7,8) 0.5118 -DE/DX = -0.0001 ! ! D13 D(3,2,7,6) 0.6735 -DE/DX = -0.0001 ! ! D14 D(3,2,7,8) -179.7305 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.4216 -DE/DX = -0.0003 ! ! D16 D(2,3,4,11) -179.4278 -DE/DX = -0.0003 ! ! D17 D(12,3,4,5) 178.4425 -DE/DX = 0.0003 ! ! D18 D(12,3,4,11) -1.4069 -DE/DX = 0.0004 ! ! D19 D(2,3,12,13) 82.0171 -DE/DX = -0.0018 ! ! D20 D(2,3,12,14) -100.0177 -DE/DX = 0.0003 ! ! D21 D(4,3,12,13) -96.0 -DE/DX = -0.0025 ! ! D22 D(4,3,12,14) 81.9651 -DE/DX = -0.0003 ! ! D23 D(3,4,5,6) 0.1994 -DE/DX = 0.0001 ! ! D24 D(3,4,5,10) -179.7018 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -179.9516 -DE/DX = 0.0001 ! ! D26 D(11,4,5,10) 0.1472 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.3745 -DE/DX = 0.0001 ! ! D28 D(4,5,6,9) 179.7835 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.5262 -DE/DX = 0.0001 ! ! D30 D(10,5,6,9) -0.3158 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0705 -DE/DX = -0.0001 ! ! D32 D(5,6,7,8) -179.6636 -DE/DX = -0.0001 ! ! D33 D(9,6,7,2) 179.7722 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01094048 RMS(Int)= 0.00772723 Iteration 2 RMS(Cart)= 0.00021968 RMS(Int)= 0.00772339 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00772339 Iteration 1 RMS(Cart)= 0.00462271 RMS(Int)= 0.00327905 Iteration 2 RMS(Cart)= 0.00196044 RMS(Int)= 0.00365760 Iteration 3 RMS(Cart)= 0.00083230 RMS(Int)= 0.00401052 Iteration 4 RMS(Cart)= 0.00035354 RMS(Int)= 0.00418585 Iteration 5 RMS(Cart)= 0.00015021 RMS(Int)= 0.00426425 Iteration 6 RMS(Cart)= 0.00006383 RMS(Int)= 0.00429822 Iteration 7 RMS(Cart)= 0.00002712 RMS(Int)= 0.00431277 Iteration 8 RMS(Cart)= 0.00001153 RMS(Int)= 0.00431898 Iteration 9 RMS(Cart)= 0.00000490 RMS(Int)= 0.00432162 Iteration 10 RMS(Cart)= 0.00000208 RMS(Int)= 0.00432274 Iteration 11 RMS(Cart)= 0.00000088 RMS(Int)= 0.00432322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041954 -0.362803 0.034763 2 6 0 -0.007724 -0.147542 1.530903 3 6 0 1.169798 0.066140 2.273496 4 6 0 1.108982 0.300509 3.650879 5 6 0 -0.118343 0.302033 4.314560 6 6 0 -1.288471 0.069727 3.593758 7 6 0 -1.227144 -0.151122 2.217003 8 1 0 -2.144457 -0.322246 1.658429 9 1 0 -2.250459 0.065628 4.099170 10 1 0 -0.157132 0.486530 5.384465 11 1 0 2.025969 0.483344 4.206177 12 6 0 2.510402 0.128210 1.592127 13 8 0 2.977655 1.139272 1.113558 14 1 0 3.127887 -0.797016 1.655329 15 1 0 0.515649 0.484453 -0.473446 16 1 0 0.619546 -1.258679 -0.228424 17 1 0 -0.963982 -0.486440 -0.376964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512363 0.000000 3 C 2.543217 1.408426 0.000000 4 C 3.828163 2.437638 1.398503 0.000000 5 C 4.334094 2.821897 2.425056 1.395279 0.000000 6 C 3.824077 2.437804 2.790376 2.409213 1.393815 7 C 2.533296 1.399189 2.407431 2.778031 2.415478 8 H 2.723661 2.147653 3.393146 3.865559 3.398514 9 H 4.685949 3.416328 3.877015 3.397349 2.155968 10 H 5.420361 3.908235 3.408166 2.154755 1.086388 11 H 4.696060 3.419212 2.154610 1.087496 2.154691 12 C 2.959681 2.533919 1.505103 2.496422 3.788424 13 O 3.469636 3.277584 2.401128 3.260899 4.531291 14 H 3.512515 3.204583 2.227393 3.043478 4.337906 15 H 1.095676 2.165814 2.854573 4.170843 4.833242 16 H 1.097941 2.173321 2.884012 4.209466 4.859939 17 H 1.093944 2.160843 3.447217 4.597825 4.831894 6 7 8 9 10 6 C 0.000000 7 C 1.395704 0.000000 8 H 2.152174 1.087544 0.000000 9 H 1.086682 2.153302 2.473641 0.000000 10 H 2.158769 3.403577 4.299642 2.492219 0.000000 11 H 3.395828 3.865501 4.953024 4.298112 2.480786 12 C 4.294344 3.799703 4.677074 5.380983 4.650372 13 O 5.049273 4.534649 5.354340 6.115535 5.337941 14 H 4.900303 4.438350 5.293678 5.970186 5.132767 15 H 4.468668 3.267995 3.503115 5.360558 5.896419 16 H 4.473731 3.258383 3.475174 5.358991 5.929039 17 H 4.022593 2.628756 2.358666 4.689945 5.898452 11 12 13 14 15 11 H 0.000000 12 C 2.682174 0.000000 13 O 3.301552 1.212271 0.000000 14 H 3.059473 1.114147 2.016258 0.000000 15 H 4.917310 2.893534 3.001474 3.605223 0.000000 16 H 4.967731 2.968704 3.621017 3.170715 1.763332 17 H 5.557470 4.040602 4.516758 4.579309 1.772357 16 17 16 H 0.000000 17 H 1.768044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6962384 1.4801296 1.0011724 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.5210465781 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.018515 0.013945 0.004617 Rot= 0.999997 -0.001622 0.001802 -0.000355 Ang= -0.28 deg. 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) = -384.874807428 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130144 -0.000178745 0.000232853 2 6 -0.000078951 -0.001008355 0.000736207 3 6 -0.003394044 0.003741092 -0.004470334 4 6 0.001048747 -0.002002662 0.000330977 5 6 0.000055925 -0.000208815 -0.000166113 6 6 -0.000120644 0.000097065 -0.000033203 7 6 -0.000138223 0.000001564 -0.000175305 8 1 -0.000040013 0.000037987 0.000003548 9 1 0.000001616 -0.000022210 0.000000007 10 1 0.000070647 -0.000015005 -0.000014273 11 1 -0.000006770 0.000006997 -0.000054097 12 6 0.006059828 0.002017174 0.011785031 13 8 -0.002358893 -0.001431977 -0.004518467 14 1 -0.001266194 -0.001174393 -0.003433473 15 1 -0.000028067 0.000152428 -0.000128925 16 1 0.000014926 -0.000058525 -0.000001935 17 1 0.000049964 0.000046380 -0.000092498 ------------------------------------------------------------------- Cartesian Forces: Max 0.011785031 RMS 0.002322466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612873 RMS 0.001044513 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00068 0.00901 0.01720 0.01981 0.02005 Eigenvalues --- 0.02175 0.02322 0.02398 0.02596 0.02796 Eigenvalues --- 0.04355 0.06087 0.06560 0.11843 0.12651 Eigenvalues --- 0.13819 0.14519 0.15031 0.15526 0.15671 Eigenvalues --- 0.15904 0.18543 0.20076 0.20830 0.21671 Eigenvalues --- 0.22278 0.22908 0.30090 0.32007 0.33106 Eigenvalues --- 0.33415 0.33907 0.34027 0.34364 0.35210 Eigenvalues --- 0.35237 0.35318 0.35600 0.42294 0.43948 Eigenvalues --- 0.46500 0.47938 0.48657 0.875841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.75844022D-04 EMin= 6.80395703D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03587775 RMS(Int)= 0.00208215 Iteration 2 RMS(Cart)= 0.00193652 RMS(Int)= 0.00039087 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00039086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039086 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85795 0.00000 0.00000 -0.00015 -0.00015 2.85781 R2 2.07053 0.00016 0.00000 0.00072 0.00072 2.07125 R3 2.07481 0.00006 0.00000 0.00030 0.00030 2.07511 R4 2.06725 -0.00002 0.00000 0.00013 0.00013 2.06738 R5 2.66154 -0.00020 0.00000 -0.00095 -0.00089 2.66065 R6 2.64408 -0.00002 0.00000 0.00012 0.00011 2.64420 R7 2.64279 -0.00037 0.00000 -0.00048 -0.00041 2.64238 R8 2.84423 0.00041 0.00000 0.00175 0.00175 2.84598 R9 2.63670 -0.00002 0.00000 0.00008 0.00009 2.63678 R10 2.05507 -0.00003 0.00000 -0.00041 -0.00041 2.05466 R11 2.63393 0.00023 0.00000 0.00055 0.00049 2.63441 R12 2.05298 -0.00002 0.00000 0.00005 0.00005 2.05303 R13 2.63750 0.00003 0.00000 -0.00001 -0.00008 2.63742 R14 2.05353 -0.00000 0.00000 -0.00010 -0.00010 2.05343 R15 2.05516 0.00003 0.00000 0.00018 0.00018 2.05534 R16 2.29086 -0.00032 0.00000 -0.00124 -0.00124 2.28962 R17 2.10543 0.00008 0.00000 0.00019 0.00019 2.10563 A1 1.94227 0.00004 0.00000 0.00186 0.00186 1.94414 A2 1.95041 -0.00003 0.00000 -0.00002 -0.00002 1.95038 A3 1.93715 0.00012 0.00000 0.00067 0.00067 1.93782 A4 1.86747 0.00002 0.00000 0.00018 0.00018 1.86765 A5 1.88638 -0.00013 0.00000 -0.00224 -0.00224 1.88414 A6 1.87686 -0.00003 0.00000 -0.00062 -0.00062 1.87624 A7 2.11265 -0.00034 0.00000 -0.00153 -0.00159 2.11106 A8 2.10989 0.00020 0.00000 0.00141 0.00135 2.11124 A9 2.06064 0.00014 0.00000 0.00011 0.00022 2.06086 A10 2.10407 0.00028 0.00000 0.00140 0.00102 2.10509 A11 2.10860 0.00087 0.00000 -0.00455 -0.00522 2.10338 A12 2.06882 -0.00109 0.00000 0.00657 0.00590 2.07472 A13 2.10240 -0.00029 0.00000 -0.00114 -0.00101 2.10139 A14 2.08796 0.00010 0.00000 0.00041 0.00035 2.08831 A15 2.09283 0.00019 0.00000 0.00072 0.00065 2.09348 A16 2.08552 0.00016 0.00000 0.00059 0.00059 2.08611 A17 2.09444 -0.00015 0.00000 -0.00034 -0.00034 2.09409 A18 2.10322 -0.00001 0.00000 -0.00025 -0.00025 2.10298 A19 2.09394 -0.00002 0.00000 -0.00009 -0.00016 2.09378 A20 2.09820 0.00001 0.00000 0.00033 0.00036 2.09856 A21 2.09103 0.00001 0.00000 -0.00021 -0.00018 2.09085 A22 2.11951 -0.00026 0.00000 -0.00035 -0.00037 2.11914 A23 2.07562 0.00016 0.00000 0.00017 0.00017 2.07579 A24 2.08802 0.00010 0.00000 0.00022 0.00022 2.08825 A25 2.16087 0.00017 0.00000 0.00460 0.00272 2.16359 A26 2.01942 0.00080 0.00000 0.00264 0.00075 2.02017 A27 2.09599 -0.00001 0.00000 0.00526 0.00338 2.09937 D1 -1.01468 -0.00002 0.00000 -0.00498 -0.00497 -1.01965 D2 2.12358 -0.00006 0.00000 -0.00859 -0.00860 2.11498 D3 1.07188 0.00002 0.00000 -0.00350 -0.00349 1.06840 D4 -2.07303 -0.00003 0.00000 -0.00710 -0.00711 -2.08015 D5 -3.11629 0.00004 0.00000 -0.00384 -0.00383 -3.12013 D6 0.02197 -0.00001 0.00000 -0.00745 -0.00746 0.01451 D7 3.11087 0.00052 0.00000 0.02058 0.02055 3.13142 D8 0.03277 -0.00062 0.00000 -0.04363 -0.04347 -0.01069 D9 -0.02749 0.00057 0.00000 0.02409 0.02408 -0.00341 D10 -3.10559 -0.00057 0.00000 -0.04012 -0.03994 3.13766 D11 -3.12164 -0.00021 0.00000 -0.01097 -0.01090 -3.13254 D12 0.01114 -0.00013 0.00000 -0.00633 -0.00630 0.00484 D13 0.01672 -0.00026 0.00000 -0.01448 -0.01443 0.00229 D14 -3.13368 -0.00017 0.00000 -0.00984 -0.00983 3.13967 D15 0.02040 -0.00052 0.00000 -0.01879 -0.01880 0.00160 D16 -3.12036 -0.00048 0.00000 -0.01557 -0.01562 -3.13599 D17 3.09993 0.00066 0.00000 0.04359 0.04378 -3.13948 D18 -0.04084 0.00070 0.00000 0.04680 0.04696 0.00612 D19 1.50856 -0.00445 0.00000 0.06276 0.06275 1.57131 D20 -1.75942 0.00421 0.00000 0.17686 0.17686 -1.58256 D21 -1.57080 -0.00561 0.00000 0.00000 -0.00000 -1.57080 D22 1.44440 0.00304 0.00000 0.11410 0.11411 1.55852 D23 -0.00171 0.00014 0.00000 0.00311 0.00314 0.00143 D24 -3.13986 0.00011 0.00000 0.00295 0.00294 -3.13692 D25 3.13905 0.00011 0.00000 -0.00012 -0.00005 3.13900 D26 0.00090 0.00008 0.00000 -0.00028 -0.00025 0.00066 D27 -0.00915 0.00017 0.00000 0.00662 0.00659 -0.00255 D28 3.13873 -0.00001 0.00000 0.00222 0.00220 3.14093 D29 3.12899 0.00020 0.00000 0.00677 0.00679 3.13578 D30 -0.00632 0.00002 0.00000 0.00238 0.00240 -0.00392 D31 0.00143 -0.00011 0.00000 -0.00074 -0.00076 0.00067 D32 -3.13128 -0.00020 0.00000 -0.00542 -0.00539 -3.13668 D33 3.13677 0.00007 0.00000 0.00363 0.00361 3.14038 D34 0.00405 -0.00002 0.00000 -0.00104 -0.00102 0.00303 Item Value Threshold Converged? Maximum Force 0.003797 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.191918 0.001800 NO RMS Displacement 0.035746 0.001200 NO Predicted change in Energy=-5.171554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054884 -0.361136 0.041890 2 6 0 -0.003633 -0.135946 1.536171 3 6 0 1.168202 0.104098 2.278812 4 6 0 1.104545 0.323416 3.658324 5 6 0 -0.123680 0.305557 4.320198 6 6 0 -1.290690 0.065362 3.596435 7 6 0 -1.224649 -0.151915 2.219373 8 1 0 -2.138820 -0.334264 1.659016 9 1 0 -2.253321 0.048267 4.100235 10 1 0 -0.165707 0.481119 5.391512 11 1 0 2.018764 0.512477 4.215668 12 6 0 2.512303 0.128233 1.599892 13 8 0 3.017141 1.125937 1.133266 14 1 0 3.048865 -0.847229 1.553770 15 1 0 0.510265 0.492310 -0.473473 16 1 0 0.652407 -1.246449 -0.213081 17 1 0 -0.946744 -0.509837 -0.372226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512286 0.000000 3 C 2.541602 1.407954 0.000000 4 C 3.827401 2.437747 1.398287 0.000000 5 C 4.333622 2.821373 2.424211 1.395326 0.000000 6 C 3.824560 2.437566 2.789943 2.409891 1.394072 7 C 2.534247 1.399250 2.407241 2.778788 2.415549 8 H 2.725464 2.147893 3.393038 3.866419 3.398830 9 H 4.686745 3.416059 3.876534 3.397979 2.156375 10 H 5.420010 3.907773 3.407397 2.154611 1.086417 11 H 4.694726 3.419101 2.154447 1.087278 2.154950 12 C 2.950553 2.530571 1.506029 2.501404 3.792086 13 O 3.489621 3.298448 2.403125 3.267719 4.549101 14 H 3.389099 3.134323 2.228812 3.095148 4.364296 15 H 1.096058 2.167364 2.856338 4.177732 4.839013 16 H 1.098100 2.173359 2.880895 4.201986 4.854035 17 H 1.094012 2.161303 3.446436 4.598634 4.833337 6 7 8 9 10 6 C 0.000000 7 C 1.395661 0.000000 8 H 2.152352 1.087640 0.000000 9 H 1.086630 2.153110 2.473659 0.000000 10 H 2.158875 3.403609 4.299948 2.492567 0.000000 11 H 3.396447 3.866049 4.953680 4.298782 2.481030 12 C 4.295684 3.798296 4.674436 5.382313 4.655390 13 O 5.074390 4.561284 5.384472 6.143456 5.355275 14 H 4.882319 4.380572 5.214047 5.949754 5.179406 15 H 4.471004 3.267472 3.499770 5.362219 5.903822 16 H 4.473130 3.261622 3.482496 5.359501 5.921593 17 H 4.024851 2.630918 2.361741 4.692711 5.900228 11 12 13 14 15 11 H 0.000000 12 C 2.689519 0.000000 13 O 3.297620 1.211616 0.000000 14 H 3.161583 1.114250 2.017726 0.000000 15 H 4.925853 2.905091 3.044260 3.514054 0.000000 16 H 4.957275 2.938680 3.610101 3.004023 1.763885 17 H 5.557710 4.032542 4.544738 4.448391 1.771278 16 17 16 H 0.000000 17 H 1.767825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7057718 1.4735405 0.9967821 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.3694241528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.022785 0.005923 0.007038 Rot= 0.999998 0.000473 0.001682 0.000851 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875320395 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135617 -0.000013066 -0.000089345 2 6 0.000000188 -0.000326149 -0.000014405 3 6 0.000215622 0.000337654 -0.000067178 4 6 0.000037993 -0.000285331 0.000072588 5 6 -0.000083235 0.000119890 -0.000006959 6 6 0.000116540 0.000002812 0.000055196 7 6 -0.000045744 0.000073567 -0.000185885 8 1 0.000047921 0.000028910 -0.000003009 9 1 -0.000003842 -0.000019286 0.000043638 10 1 0.000001340 -0.000029684 -0.000004766 11 1 0.000040841 -0.000019427 -0.000042732 12 6 -0.000529795 -0.000005982 0.000714852 13 8 0.000297950 0.000144143 -0.000390382 14 1 -0.000054830 -0.000003136 -0.000122741 15 1 0.000049862 -0.000024185 0.000024901 16 1 0.000030150 0.000040956 -0.000007003 17 1 0.000014654 -0.000021687 0.000023228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714852 RMS 0.000174661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402605 RMS 0.000099538 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.13D-04 DEPred=-5.17D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.1905D+00 7.2504D-01 Trust test= 9.92D-01 RLast= 2.42D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00916 0.01716 0.01975 0.02008 Eigenvalues --- 0.02172 0.02322 0.02392 0.02596 0.02799 Eigenvalues --- 0.04342 0.06084 0.06558 0.11839 0.12651 Eigenvalues --- 0.13816 0.14514 0.15035 0.15528 0.15679 Eigenvalues --- 0.15906 0.18525 0.20125 0.20871 0.21670 Eigenvalues --- 0.22286 0.22891 0.30106 0.32000 0.33111 Eigenvalues --- 0.33412 0.33915 0.34034 0.34359 0.35211 Eigenvalues --- 0.35238 0.35317 0.35601 0.42297 0.43948 Eigenvalues --- 0.46499 0.47942 0.48655 0.876251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.92636197D-06 EMin= 6.80507645D-04 Quartic linear search produced a step of 0.04763. Iteration 1 RMS(Cart)= 0.00432992 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00001813 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001986 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00005 -0.00001 0.00001 0.00000 2.85781 R2 2.07125 -0.00001 0.00003 0.00004 0.00007 2.07132 R3 2.07511 -0.00001 0.00001 -0.00009 -0.00007 2.07503 R4 2.06738 -0.00002 0.00001 -0.00007 -0.00006 2.06732 R5 2.66065 0.00009 -0.00004 0.00042 0.00038 2.66103 R6 2.64420 -0.00008 0.00001 -0.00022 -0.00021 2.64398 R7 2.64238 -0.00005 -0.00002 -0.00016 -0.00017 2.64220 R8 2.84598 -0.00034 0.00008 -0.00156 -0.00147 2.84451 R9 2.63678 -0.00000 0.00000 0.00001 0.00001 2.63680 R10 2.05466 0.00001 -0.00002 0.00004 0.00002 2.05467 R11 2.63441 -0.00003 0.00002 -0.00011 -0.00009 2.63433 R12 2.05303 -0.00001 0.00000 -0.00003 -0.00003 2.05300 R13 2.63742 0.00013 -0.00000 0.00033 0.00032 2.63774 R14 2.05343 0.00002 -0.00000 0.00006 0.00006 2.05349 R15 2.05534 -0.00004 0.00001 -0.00010 -0.00009 2.05525 R16 2.28962 0.00039 -0.00006 0.00049 0.00043 2.29005 R17 2.10563 -0.00002 0.00001 0.00011 0.00012 2.10575 A1 1.94414 -0.00003 0.00009 -0.00022 -0.00013 1.94401 A2 1.95038 0.00000 -0.00000 0.00002 0.00002 1.95040 A3 1.93782 0.00000 0.00003 0.00008 0.00011 1.93793 A4 1.86765 -0.00003 0.00001 -0.00068 -0.00067 1.86698 A5 1.88414 0.00004 -0.00011 0.00052 0.00042 1.88455 A6 1.87624 0.00001 -0.00003 0.00028 0.00025 1.87649 A7 2.11106 0.00006 -0.00008 0.00025 0.00017 2.11123 A8 2.11124 -0.00001 0.00006 0.00003 0.00009 2.11133 A9 2.06086 -0.00005 0.00001 -0.00029 -0.00027 2.06059 A10 2.10509 0.00010 0.00005 0.00040 0.00042 2.10551 A11 2.10338 -0.00012 -0.00025 -0.00097 -0.00125 2.10212 A12 2.07472 0.00002 0.00028 0.00057 0.00081 2.07553 A13 2.10139 -0.00004 -0.00005 -0.00014 -0.00018 2.10121 A14 2.08831 -0.00004 0.00002 -0.00052 -0.00051 2.08780 A15 2.09348 0.00008 0.00003 0.00065 0.00068 2.09416 A16 2.08611 -0.00002 0.00003 -0.00017 -0.00014 2.08597 A17 2.09409 0.00001 -0.00002 0.00013 0.00011 2.09421 A18 2.10298 0.00001 -0.00001 0.00005 0.00004 2.10301 A19 2.09378 0.00006 -0.00001 0.00034 0.00033 2.09411 A20 2.09856 -0.00007 0.00002 -0.00030 -0.00028 2.09828 A21 2.09085 0.00000 -0.00001 -0.00005 -0.00005 2.09080 A22 2.11914 -0.00005 -0.00002 -0.00013 -0.00015 2.11898 A23 2.07579 -0.00000 0.00001 0.00002 0.00002 2.07582 A24 2.08825 0.00005 0.00001 0.00012 0.00013 2.08838 A25 2.16359 0.00040 0.00013 0.00248 0.00252 2.16611 A26 2.02017 -0.00018 0.00004 -0.00139 -0.00145 2.01872 A27 2.09937 -0.00022 0.00016 -0.00110 -0.00103 2.09833 D1 -1.01965 0.00004 -0.00024 -0.00590 -0.00613 -1.02579 D2 2.11498 0.00001 -0.00041 -0.00807 -0.00848 2.10650 D3 1.06840 -0.00001 -0.00017 -0.00689 -0.00706 1.06134 D4 -2.08015 -0.00005 -0.00034 -0.00907 -0.00941 -2.08955 D5 -3.12013 0.00000 -0.00018 -0.00647 -0.00665 -3.12678 D6 0.01451 -0.00003 -0.00036 -0.00864 -0.00900 0.00551 D7 3.13142 0.00007 0.00098 0.00186 0.00283 3.13426 D8 -0.01069 -0.00004 -0.00207 -0.00244 -0.00450 -0.01519 D9 -0.00341 0.00011 0.00115 0.00397 0.00511 0.00170 D10 3.13766 -0.00000 -0.00190 -0.00033 -0.00222 3.13544 D11 -3.13254 -0.00002 -0.00052 -0.00032 -0.00084 -3.13338 D12 0.00484 -0.00001 -0.00030 0.00044 0.00014 0.00498 D13 0.00229 -0.00006 -0.00069 -0.00243 -0.00312 -0.00083 D14 3.13967 -0.00004 -0.00047 -0.00167 -0.00213 3.13754 D15 0.00160 -0.00010 -0.00090 -0.00356 -0.00446 -0.00286 D16 -3.13599 -0.00007 -0.00074 -0.00237 -0.00312 -3.13911 D17 -3.13948 0.00001 0.00209 0.00067 0.00277 -3.13671 D18 0.00612 0.00004 0.00224 0.00185 0.00410 0.01022 D19 1.57131 -0.00012 0.00299 0.00422 0.00721 1.57852 D20 -1.58256 0.00018 0.00842 0.00386 0.01228 -1.57028 D21 -1.57080 -0.00023 -0.00000 0.00000 0.00000 -1.57080 D22 1.55852 0.00007 0.00544 -0.00037 0.00507 1.56359 D23 0.00143 0.00004 0.00015 0.00149 0.00164 0.00307 D24 -3.13692 0.00001 0.00014 0.00007 0.00021 -3.13671 D25 3.13900 0.00001 -0.00000 0.00030 0.00030 3.13930 D26 0.00066 -0.00002 -0.00001 -0.00113 -0.00114 -0.00048 D27 -0.00255 0.00000 0.00031 0.00006 0.00038 -0.00218 D28 3.14093 -0.00002 0.00010 -0.00056 -0.00045 3.14048 D29 3.13578 0.00003 0.00032 0.00149 0.00182 3.13759 D30 -0.00392 0.00001 0.00011 0.00087 0.00099 -0.00294 D31 0.00067 0.00000 -0.00004 0.00044 0.00041 0.00108 D32 -3.13668 -0.00001 -0.00026 -0.00032 -0.00058 -3.13726 D33 3.14038 0.00003 0.00017 0.00106 0.00123 -3.14157 D34 0.00303 0.00001 -0.00005 0.00029 0.00025 0.00328 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.017376 0.001800 NO RMS Displacement 0.004331 0.001200 NO Predicted change in Energy=-3.596164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055674 -0.361260 0.042209 2 6 0 -0.003392 -0.135390 1.536366 3 6 0 1.167928 0.107626 2.279232 4 6 0 1.104440 0.324224 3.659088 5 6 0 -0.123925 0.305970 4.320705 6 6 0 -1.290638 0.066166 3.596424 7 6 0 -1.224520 -0.150824 2.219147 8 1 0 -2.138513 -0.333387 1.658663 9 1 0 -2.253291 0.048379 4.100227 10 1 0 -0.166153 0.479579 5.392313 11 1 0 2.018972 0.512642 4.216153 12 6 0 2.511173 0.128231 1.600230 13 8 0 3.022004 1.123578 1.134506 14 1 0 3.040715 -0.850837 1.548227 15 1 0 0.503616 0.495591 -0.474109 16 1 0 0.660969 -1.241256 -0.212664 17 1 0 -0.944930 -0.519032 -0.370936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512287 0.000000 3 C 2.541897 1.408154 0.000000 4 C 3.827743 2.438132 1.398195 0.000000 5 C 4.333934 2.821679 2.424013 1.395332 0.000000 6 C 3.824617 2.437512 2.789491 2.409756 1.394027 7 C 2.534214 1.399136 2.407118 2.779057 2.415889 8 H 2.725465 2.147766 3.392956 3.866639 3.399090 9 H 4.686858 3.416021 3.876116 3.397801 2.156192 10 H 5.420316 3.908069 3.407256 2.154671 1.086400 11 H 4.694684 3.419234 2.154060 1.087286 2.155377 12 C 2.948984 2.529152 1.505249 2.501241 3.791612 13 O 3.492417 3.301442 2.404195 3.269485 4.551617 14 H 3.379090 3.127074 2.227184 3.096072 4.363460 15 H 1.096097 2.167303 2.858796 4.180152 4.839422 16 H 1.098060 2.173344 2.878548 4.199746 4.854009 17 H 1.093978 2.161360 3.446775 4.599140 4.833857 6 7 8 9 10 6 C 0.000000 7 C 1.395832 0.000000 8 H 2.152544 1.087591 0.000000 9 H 1.086662 2.153257 2.473894 0.000000 10 H 2.158841 3.403899 4.300146 2.492300 0.000000 11 H 3.396605 3.866324 4.953907 4.298978 2.481777 12 C 4.294463 3.796884 4.672909 5.381122 4.655256 13 O 5.077209 4.564375 5.387803 6.146568 5.357985 14 H 4.878178 4.374058 5.206183 5.945401 5.179865 15 H 4.469115 3.264649 3.495249 5.359578 5.904553 16 H 4.475184 3.264631 3.487577 5.362565 5.921247 17 H 4.025160 2.631022 2.361859 4.693087 5.900741 11 12 13 14 15 11 H 0.000000 12 C 2.689441 0.000000 13 O 3.297858 1.211843 0.000000 14 H 3.165575 1.114313 2.017382 0.000000 15 H 4.929011 2.910003 3.053570 3.512774 0.000000 16 H 4.953257 2.930073 3.603026 2.986027 1.763448 17 H 5.557918 4.031015 4.549845 4.436061 1.771550 16 17 16 H 0.000000 17 H 1.767928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7062230 1.4729848 0.9963118 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.3549994636 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.001957 0.000696 0.000308 Rot= 1.000000 0.000048 0.000140 0.000239 Ang= 0.03 deg. 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) = -384.875324096 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028313 0.000008316 -0.000045822 2 6 0.000024248 -0.000005499 0.000036907 3 6 0.000042996 -0.000013805 0.000044481 4 6 0.000018448 0.000029060 -0.000009038 5 6 -0.000044125 -0.000004767 -0.000008116 6 6 0.000027051 0.000002224 -0.000003912 7 6 -0.000025102 -0.000003871 -0.000013908 8 1 0.000013845 0.000001455 0.000001755 9 1 0.000001131 0.000003968 0.000015938 10 1 -0.000005197 -0.000003086 -0.000001334 11 1 -0.000003865 -0.000001978 -0.000001630 12 6 -0.000088147 -0.000034361 -0.000066215 13 8 0.000035724 0.000021740 0.000037203 14 1 0.000008755 0.000007463 -0.000002331 15 1 0.000006916 -0.000004608 0.000006724 16 1 0.000006613 -0.000000335 -0.000000949 17 1 0.000009021 -0.000001915 0.000010248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088147 RMS 0.000024791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052458 RMS 0.000012867 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 46 out of 61 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 DE= -3.70D-06 DEPred=-3.60D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 1.2194D+00 8.2559D-02 Trust test= 1.03D+00 RLast= 2.75D-02 DXMaxT set to 7.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00068 0.00897 0.01721 0.01972 0.02008 Eigenvalues --- 0.02174 0.02321 0.02398 0.02596 0.02800 Eigenvalues --- 0.04372 0.06086 0.06536 0.11833 0.12725 Eigenvalues --- 0.13822 0.14490 0.15084 0.15525 0.15653 Eigenvalues --- 0.15910 0.18505 0.19966 0.20892 0.21772 Eigenvalues --- 0.22282 0.22865 0.30098 0.31997 0.32929 Eigenvalues --- 0.33416 0.33866 0.34013 0.34364 0.35197 Eigenvalues --- 0.35228 0.35318 0.35599 0.42312 0.43960 Eigenvalues --- 0.46508 0.47964 0.48678 0.874951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.50703983D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09544 -0.09544 Iteration 1 RMS(Cart)= 0.00049254 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00003 0.00000 0.00009 0.00009 2.85790 R2 2.07132 -0.00000 0.00001 -0.00001 -0.00001 2.07132 R3 2.07503 0.00000 -0.00001 0.00002 0.00002 2.07505 R4 2.06732 -0.00001 -0.00001 -0.00003 -0.00004 2.06728 R5 2.66103 -0.00001 0.00004 -0.00003 0.00001 2.66103 R6 2.64398 0.00000 -0.00002 0.00002 0.00000 2.64399 R7 2.64220 -0.00000 -0.00002 -0.00001 -0.00002 2.64218 R8 2.84451 -0.00002 -0.00014 0.00005 -0.00010 2.84441 R9 2.63680 0.00002 0.00000 0.00005 0.00005 2.63684 R10 2.05467 -0.00000 0.00000 -0.00001 -0.00001 2.05466 R11 2.63433 -0.00003 -0.00001 -0.00006 -0.00007 2.63426 R12 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R13 2.63774 0.00000 0.00003 -0.00003 0.00000 2.63774 R14 2.05349 0.00001 0.00001 0.00001 0.00002 2.05351 R15 2.05525 -0.00001 -0.00001 -0.00003 -0.00004 2.05521 R16 2.29005 0.00002 0.00004 -0.00001 0.00003 2.29008 R17 2.10575 -0.00000 0.00001 -0.00001 -0.00000 2.10574 A1 1.94401 -0.00000 -0.00001 -0.00002 -0.00003 1.94398 A2 1.95040 -0.00000 0.00000 0.00000 0.00000 1.95041 A3 1.93793 -0.00001 0.00001 -0.00003 -0.00002 1.93791 A4 1.86698 -0.00000 -0.00006 -0.00003 -0.00009 1.86689 A5 1.88455 0.00001 0.00004 0.00007 0.00011 1.88467 A6 1.87649 0.00000 0.00002 -0.00000 0.00002 1.87651 A7 2.11123 0.00000 0.00002 0.00001 0.00003 2.11126 A8 2.11133 -0.00002 0.00001 -0.00010 -0.00009 2.11124 A9 2.06059 0.00001 -0.00003 0.00009 0.00006 2.06065 A10 2.10551 -0.00000 0.00004 -0.00005 -0.00001 2.10549 A11 2.10212 -0.00003 -0.00012 -0.00012 -0.00024 2.10188 A12 2.07553 0.00004 0.00008 0.00018 0.00025 2.07578 A13 2.10121 -0.00001 -0.00002 -0.00003 -0.00005 2.10117 A14 2.08780 0.00001 -0.00005 0.00006 0.00002 2.08782 A15 2.09416 0.00001 0.00006 -0.00003 0.00003 2.09419 A16 2.08597 0.00001 -0.00001 0.00006 0.00005 2.08601 A17 2.09421 0.00000 0.00001 -0.00002 -0.00001 2.09420 A18 2.10301 -0.00001 0.00000 -0.00004 -0.00004 2.10297 A19 2.09411 0.00000 0.00003 -0.00002 0.00001 2.09412 A20 2.09828 -0.00002 -0.00003 -0.00008 -0.00011 2.09817 A21 2.09080 0.00001 -0.00001 0.00010 0.00010 2.09089 A22 2.11898 -0.00001 -0.00001 -0.00005 -0.00006 2.11892 A23 2.07582 -0.00000 0.00000 -0.00002 -0.00001 2.07580 A24 2.08838 0.00001 0.00001 0.00006 0.00007 2.08845 A25 2.16611 0.00000 0.00024 -0.00021 0.00003 2.16614 A26 2.01872 0.00001 -0.00014 0.00021 0.00007 2.01879 A27 2.09833 -0.00001 -0.00010 -0.00000 -0.00010 2.09823 D1 -1.02579 0.00000 -0.00059 -0.00031 -0.00090 -1.02669 D2 2.10650 0.00000 -0.00081 -0.00027 -0.00108 2.10542 D3 1.06134 -0.00000 -0.00067 -0.00036 -0.00103 1.06031 D4 -2.08955 -0.00000 -0.00090 -0.00031 -0.00121 -2.09077 D5 -3.12678 -0.00000 -0.00063 -0.00038 -0.00101 -3.12779 D6 0.00551 -0.00000 -0.00086 -0.00033 -0.00119 0.00432 D7 3.13426 -0.00000 0.00027 -0.00025 0.00002 3.13428 D8 -0.01519 0.00000 -0.00043 -0.00008 -0.00051 -0.01570 D9 0.00170 -0.00000 0.00049 -0.00029 0.00020 0.00190 D10 3.13544 0.00000 -0.00021 -0.00012 -0.00033 3.13510 D11 -3.13338 0.00000 -0.00008 0.00019 0.00011 -3.13327 D12 0.00498 0.00000 0.00001 0.00012 0.00013 0.00512 D13 -0.00083 0.00000 -0.00030 0.00023 -0.00007 -0.00090 D14 3.13754 0.00000 -0.00020 0.00016 -0.00004 3.13749 D15 -0.00286 0.00000 -0.00043 0.00021 -0.00021 -0.00307 D16 -3.13911 0.00000 -0.00030 0.00014 -0.00016 -3.13927 D17 -3.13671 -0.00000 0.00026 0.00005 0.00031 -3.13640 D18 0.01022 -0.00000 0.00039 -0.00003 0.00037 0.01059 D19 1.57852 0.00005 0.00069 -0.00017 0.00052 1.57904 D20 -1.57028 -0.00001 0.00117 -0.00055 0.00062 -1.56966 D21 -1.57080 0.00005 0.00000 0.00000 0.00000 -1.57080 D22 1.56359 0.00000 0.00048 -0.00038 0.00010 1.56368 D23 0.00307 -0.00000 0.00016 -0.00006 0.00010 0.00316 D24 -3.13671 -0.00000 0.00002 0.00001 0.00003 -3.13669 D25 3.13930 -0.00000 0.00003 0.00001 0.00004 3.13934 D26 -0.00048 -0.00000 -0.00011 0.00008 -0.00003 -0.00051 D27 -0.00218 -0.00000 0.00004 -0.00001 0.00003 -0.00215 D28 3.14048 0.00000 -0.00004 0.00003 -0.00001 3.14047 D29 3.13759 -0.00000 0.00017 -0.00007 0.00010 3.13769 D30 -0.00294 0.00000 0.00009 -0.00003 0.00006 -0.00288 D31 0.00108 -0.00000 0.00004 -0.00008 -0.00004 0.00104 D32 -3.13726 0.00000 -0.00006 -0.00001 -0.00007 -3.13733 D33 -3.14157 -0.00000 0.00012 -0.00012 -0.00000 -3.14157 D34 0.00328 -0.00000 0.00002 -0.00005 -0.00003 0.00325 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001984 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-2.761999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055737 -0.361129 0.042241 2 6 0 -0.003317 -0.135337 1.536457 3 6 0 1.167972 0.107825 2.279331 4 6 0 1.104441 0.324315 3.659190 5 6 0 -0.124003 0.306045 4.320714 6 6 0 -1.290658 0.066236 3.596406 7 6 0 -1.224502 -0.150799 2.219138 8 1 0 -2.138413 -0.333436 1.658586 9 1 0 -2.253283 0.048458 4.100283 10 1 0 -0.166311 0.479589 5.392327 11 1 0 2.018939 0.512702 4.216308 12 6 0 2.511069 0.127956 1.600135 13 8 0 3.022248 1.123129 1.134382 14 1 0 3.040239 -0.851297 1.547852 15 1 0 0.502702 0.496207 -0.474110 16 1 0 0.662019 -1.240420 -0.212759 17 1 0 -0.944749 -0.520046 -0.370698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512334 0.000000 3 C 2.541959 1.408157 0.000000 4 C 3.827785 2.438114 1.398183 0.000000 5 C 4.333908 2.821607 2.423992 1.395357 0.000000 6 C 3.824594 2.437472 2.789495 2.409781 1.393992 7 C 2.534193 1.399137 2.407164 2.779110 2.415869 8 H 2.725368 2.147742 3.392966 3.866672 3.399074 9 H 4.686902 3.416041 3.876129 3.397789 2.156101 10 H 5.420289 3.907996 3.407237 2.154689 1.086398 11 H 4.694739 3.419221 2.154054 1.087279 2.155414 12 C 2.948710 2.528935 1.505198 2.501374 3.791685 13 O 3.492274 3.301430 2.404181 3.269670 4.551838 14 H 3.378518 3.126653 2.227187 3.096308 4.363557 15 H 1.096093 2.167322 2.859172 4.180408 4.839345 16 H 1.098069 2.173393 2.878240 4.199538 4.854046 17 H 1.093959 2.161374 3.446805 4.599144 4.833777 6 7 8 9 10 6 C 0.000000 7 C 1.395832 0.000000 8 H 2.152574 1.087570 0.000000 9 H 1.086671 2.153323 2.474050 0.000000 10 H 2.158784 3.403862 4.300118 2.492128 0.000000 11 H 3.396622 3.866371 4.953934 4.298937 2.481821 12 C 4.294420 3.796756 4.672684 5.381089 4.655398 13 O 5.077376 4.564479 5.387837 6.146764 5.358278 14 H 4.878023 4.373710 5.205658 5.945237 5.180078 15 H 4.468794 3.264267 3.494594 5.359198 5.904485 16 H 4.475493 3.265021 3.488118 5.363071 5.921279 17 H 4.025083 2.630942 2.361704 4.693094 5.900652 11 12 13 14 15 11 H 0.000000 12 C 2.689718 0.000000 13 O 3.298108 1.211858 0.000000 14 H 3.166102 1.114311 2.017335 0.000000 15 H 4.929429 2.910608 3.054241 3.513288 0.000000 16 H 4.952908 2.928826 3.601643 2.984477 1.763394 17 H 5.557935 4.030728 4.549984 4.435166 1.771603 16 17 16 H 0.000000 17 H 1.767933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7064549 1.4729295 0.9962950 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.3559516999 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000059 -0.000038 0.000003 Rot= 1.000000 0.000010 0.000003 0.000036 Ang= 0.00 deg. 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) = -384.875324125 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000585 -0.000003725 -0.000013717 2 6 -0.000001178 0.000002772 0.000008745 3 6 0.000021785 -0.000061360 0.000035527 4 6 0.000003520 0.000043671 -0.000008691 5 6 -0.000003125 -0.000000988 0.000001420 6 6 0.000000866 -0.000001743 -0.000003284 7 6 -0.000002200 0.000000783 -0.000005616 8 1 0.000000434 0.000000372 -0.000000294 9 1 0.000000812 0.000001133 0.000003332 10 1 -0.000002262 -0.000001066 0.000000118 11 1 -0.000001536 -0.000001939 0.000001228 12 6 -0.000042933 0.000001269 -0.000075519 13 8 0.000026798 0.000014669 0.000047699 14 1 -0.000002622 0.000000740 0.000002305 15 1 0.000000009 0.000001820 0.000002641 16 1 -0.000000280 0.000001086 0.000001558 17 1 0.000001326 0.000002507 0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075519 RMS 0.000019135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060833 RMS 0.000009306 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 46 out of 61 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= -2.89D-08 DEPred=-2.76D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.94D-03 DXMaxT set to 7.25D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00069 0.00947 0.01722 0.01960 0.02008 Eigenvalues --- 0.02175 0.02322 0.02400 0.02597 0.02802 Eigenvalues --- 0.04331 0.06098 0.06568 0.11752 0.12926 Eigenvalues --- 0.13703 0.14768 0.14901 0.15278 0.15541 Eigenvalues --- 0.15904 0.17593 0.19830 0.20901 0.21459 Eigenvalues --- 0.22291 0.22862 0.30054 0.31846 0.32155 Eigenvalues --- 0.33409 0.33726 0.34000 0.34362 0.35189 Eigenvalues --- 0.35221 0.35316 0.35601 0.42277 0.43990 Eigenvalues --- 0.46622 0.47931 0.48637 0.872341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.32567460D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88690 0.11616 -0.00306 Iteration 1 RMS(Cart)= 0.00005308 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85790 0.00001 -0.00001 0.00004 0.00003 2.85792 R2 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07131 R3 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 R4 2.06728 -0.00000 0.00000 -0.00001 -0.00001 2.06728 R5 2.66103 0.00000 0.00000 0.00001 0.00001 2.66104 R6 2.64399 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R7 2.64218 -0.00000 0.00000 -0.00000 -0.00000 2.64218 R8 2.84441 -0.00000 0.00001 -0.00002 -0.00002 2.84440 R9 2.63684 0.00000 -0.00001 0.00002 0.00001 2.63685 R10 2.05466 -0.00000 0.00000 -0.00000 -0.00000 2.05466 R11 2.63426 0.00000 0.00001 -0.00001 -0.00000 2.63426 R12 2.05300 0.00000 0.00000 -0.00000 0.00000 2.05300 R13 2.63774 0.00000 0.00000 0.00000 0.00000 2.63774 R14 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 R15 2.05521 -0.00000 0.00000 -0.00001 -0.00000 2.05521 R16 2.29008 0.00001 -0.00000 0.00001 0.00001 2.29008 R17 2.10574 -0.00000 0.00000 -0.00001 -0.00001 2.10574 A1 1.94398 -0.00000 0.00000 -0.00002 -0.00002 1.94397 A2 1.95041 -0.00000 -0.00000 -0.00001 -0.00001 1.95039 A3 1.93791 -0.00000 0.00000 -0.00002 -0.00002 1.93790 A4 1.86689 0.00000 0.00001 0.00001 0.00002 1.86691 A5 1.88467 0.00000 -0.00001 0.00003 0.00002 1.88468 A6 1.87651 0.00000 -0.00000 0.00002 0.00002 1.87653 A7 2.11126 -0.00000 -0.00000 -0.00000 -0.00001 2.11125 A8 2.11124 -0.00000 0.00001 -0.00002 -0.00001 2.11123 A9 2.06065 0.00000 -0.00001 0.00002 0.00001 2.06066 A10 2.10549 0.00000 0.00000 0.00000 0.00000 2.10550 A11 2.10188 -0.00001 0.00002 -0.00004 -0.00002 2.10186 A12 2.07578 0.00000 -0.00003 0.00004 0.00001 2.07580 A13 2.10117 -0.00000 0.00000 -0.00002 -0.00002 2.10115 A14 2.08782 0.00000 -0.00000 0.00002 0.00002 2.08783 A15 2.09419 0.00000 -0.00000 0.00000 0.00000 2.09419 A16 2.08601 0.00000 -0.00001 0.00002 0.00001 2.08602 A17 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A18 2.10297 -0.00000 0.00000 -0.00002 -0.00002 2.10295 A19 2.09412 0.00000 -0.00000 0.00001 0.00001 2.09413 A20 2.09817 -0.00000 0.00001 -0.00005 -0.00003 2.09814 A21 2.09089 0.00000 -0.00001 0.00004 0.00003 2.09092 A22 2.11892 -0.00000 0.00001 -0.00003 -0.00002 2.11890 A23 2.07580 0.00000 0.00000 0.00000 0.00001 2.07581 A24 2.08845 0.00000 -0.00001 0.00002 0.00001 2.08847 A25 2.16614 0.00000 0.00000 0.00000 0.00001 2.16615 A26 2.01879 -0.00000 -0.00001 -0.00000 -0.00002 2.01878 A27 2.09823 0.00000 0.00001 -0.00000 0.00001 2.09824 D1 -1.02669 -0.00000 0.00008 0.00001 0.00009 -1.02659 D2 2.10542 0.00000 0.00010 0.00001 0.00011 2.10553 D3 1.06031 -0.00000 0.00009 0.00000 0.00010 1.06041 D4 -2.09077 0.00000 0.00011 0.00000 0.00011 -2.09065 D5 -3.12779 0.00000 0.00009 0.00000 0.00010 -3.12769 D6 0.00432 0.00000 0.00011 0.00000 0.00011 0.00443 D7 3.13428 -0.00001 0.00001 0.00003 0.00004 3.13431 D8 -0.01570 0.00001 0.00004 0.00002 0.00006 -0.01564 D9 0.00190 -0.00001 -0.00001 0.00003 0.00002 0.00192 D10 3.13510 0.00001 0.00003 0.00002 0.00005 3.13515 D11 -3.13327 0.00000 -0.00001 -0.00001 -0.00003 -3.13330 D12 0.00512 0.00000 -0.00001 0.00000 -0.00001 0.00510 D13 -0.00090 0.00000 -0.00000 -0.00001 -0.00001 -0.00091 D14 3.13749 0.00000 -0.00000 0.00000 -0.00000 3.13749 D15 -0.00307 0.00001 0.00001 -0.00003 -0.00002 -0.00309 D16 -3.13927 0.00001 0.00001 -0.00002 -0.00001 -3.13928 D17 -3.13640 -0.00001 -0.00003 -0.00001 -0.00004 -3.13644 D18 0.01059 -0.00001 -0.00003 -0.00001 -0.00004 0.01055 D19 1.57904 0.00004 -0.00004 0.00002 -0.00002 1.57902 D20 -1.56966 -0.00001 -0.00003 -0.00002 -0.00005 -1.56971 D21 -1.57080 0.00006 -0.00000 0.00000 0.00000 -1.57080 D22 1.56368 0.00001 0.00000 -0.00003 -0.00003 1.56365 D23 0.00316 -0.00000 -0.00001 0.00001 0.00000 0.00317 D24 -3.13669 -0.00000 -0.00000 0.00001 0.00001 -3.13668 D25 3.13934 -0.00000 -0.00000 0.00000 -0.00000 3.13934 D26 -0.00051 -0.00000 -0.00000 0.00001 0.00001 -0.00050 D27 -0.00215 -0.00000 -0.00000 0.00001 0.00001 -0.00214 D28 3.14047 0.00000 0.00000 0.00002 0.00002 3.14049 D29 3.13769 -0.00000 -0.00001 0.00001 -0.00000 3.13769 D30 -0.00288 -0.00000 -0.00000 0.00001 0.00001 -0.00287 D31 0.00104 0.00000 0.00001 -0.00001 -0.00000 0.00104 D32 -3.13733 0.00000 0.00001 -0.00002 -0.00002 -3.13734 D33 -3.14157 -0.00000 0.00000 -0.00002 -0.00001 -3.14159 D34 0.00325 -0.00000 0.00000 -0.00003 -0.00003 0.00322 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-9.764053D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4082 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3991 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5052 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3954 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(5,6) 1.394 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3958 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2119 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1143 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.382 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.75 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0343 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.965 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9834 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9662 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9652 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0665 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6358 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.429 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.9335 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3879 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.623 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9884 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5198 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.9888 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4914 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9844 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2163 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7993 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4054 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9348 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6596 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1106 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.6683 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2198 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -58.8249 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 120.6318 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.7513 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.7921 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.2092 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.2475 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.5808 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -0.8998 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1088 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.6282 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.5233 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.2931 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0513 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7651 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.176 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.8668 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.7025 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.6067 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 90.4725 -DE/DX = 0.0 ! ! D20 D(2,3,12,14) -89.9349 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) -90.0 -DE/DX = 0.0001 ! ! D22 D(4,3,12,14) 89.5925 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1813 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.7189 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.871 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.0292 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.1231 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 179.9355 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.7766 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.1647 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0596 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.7555 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.9988 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.1861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01075356 RMS(Int)= 0.00772586 Iteration 2 RMS(Cart)= 0.00021402 RMS(Int)= 0.00772224 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00772224 Iteration 1 RMS(Cart)= 0.00453756 RMS(Int)= 0.00327695 Iteration 2 RMS(Cart)= 0.00192245 RMS(Int)= 0.00365520 Iteration 3 RMS(Cart)= 0.00081552 RMS(Int)= 0.00400760 Iteration 4 RMS(Cart)= 0.00034616 RMS(Int)= 0.00418254 Iteration 5 RMS(Cart)= 0.00014697 RMS(Int)= 0.00426072 Iteration 6 RMS(Cart)= 0.00006241 RMS(Int)= 0.00429457 Iteration 7 RMS(Cart)= 0.00002650 RMS(Int)= 0.00430906 Iteration 8 RMS(Cart)= 0.00001125 RMS(Int)= 0.00431523 Iteration 9 RMS(Cart)= 0.00000478 RMS(Int)= 0.00431785 Iteration 10 RMS(Cart)= 0.00000203 RMS(Int)= 0.00431897 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00431944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048358 -0.367006 0.039120 2 6 0 -0.006517 -0.142491 1.533702 3 6 0 1.167547 0.093791 2.274460 4 6 0 1.106321 0.322963 3.652397 5 6 0 -0.120782 0.308993 4.316520 6 6 0 -1.289152 0.066925 3.595779 7 6 0 -1.226327 -0.153558 2.218920 8 1 0 -2.141965 -0.333854 1.660432 9 1 0 -2.250829 0.053319 4.101595 10 1 0 -0.160896 0.489205 5.387118 11 1 0 2.021779 0.516235 4.206255 12 6 0 2.507271 0.128574 1.589225 13 8 0 3.046240 1.143813 1.204554 14 1 0 3.044573 -0.846014 1.532878 15 1 0 0.498360 0.488724 -0.477254 16 1 0 0.649886 -1.248932 -0.218034 17 1 0 -0.953737 -0.520688 -0.371886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512348 0.000000 3 C 2.541980 1.408183 0.000000 4 C 3.827677 2.438016 1.398206 0.000000 5 C 4.333790 2.821519 2.424070 1.395363 0.000000 6 C 3.824533 2.437451 2.789619 2.409783 1.393970 7 C 2.534150 1.399136 2.407260 2.779060 2.415804 8 H 2.725302 2.147747 3.393048 3.866612 3.399005 9 H 4.686859 3.416044 3.876256 3.397786 2.156076 10 H 5.420145 3.907900 3.407308 2.154700 1.086400 11 H 4.694626 3.419129 2.154066 1.087279 2.155383 12 C 2.948674 2.528970 1.505197 2.501425 3.791748 13 O 3.553604 3.329000 2.403483 3.229398 4.517885 14 H 3.382021 3.131150 2.226298 3.100918 4.370604 15 H 1.096092 2.167320 2.859320 4.177452 4.836932 16 H 1.098069 2.173397 2.878090 4.202311 4.856257 17 H 1.093956 2.161371 3.446821 4.598961 4.833563 6 7 8 9 10 6 C 0.000000 7 C 1.395815 0.000000 8 H 2.152552 1.087569 0.000000 9 H 1.086673 2.153339 2.474072 0.000000 10 H 2.158745 3.403787 4.300028 2.492065 0.000000 11 H 3.396590 3.866305 4.953849 4.298887 2.481781 12 C 4.294518 3.796824 4.672719 5.381188 4.655444 13 O 5.066879 4.578967 5.413759 6.135223 5.311127 14 H 4.885713 4.380724 5.213325 5.953856 5.187775 15 H 4.467965 3.264418 3.495375 5.358496 5.901311 16 H 4.476216 3.264776 3.487181 5.363693 5.924205 17 H 4.024941 2.630849 2.361590 4.692970 5.900390 11 12 13 14 15 11 H 0.000000 12 C 2.689763 0.000000 13 O 3.233200 1.212093 0.000000 14 H 3.169981 1.114312 2.016733 0.000000 15 H 4.925121 2.904440 3.122389 3.507899 0.000000 16 H 4.957039 2.934891 3.673077 2.993753 1.763406 17 H 5.557722 4.030642 4.610373 4.440771 1.771610 16 17 16 H 0.000000 17 H 1.767942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6772182 1.4802683 0.9960466 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.2553535682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.018935 0.012566 0.004608 Rot= 0.999997 -0.001490 0.001859 -0.000043 Ang= -0.27 deg. 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) = -384.875057020 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115506 -0.000144275 0.000183898 2 6 -0.000233441 -0.000991386 0.000797757 3 6 -0.002021847 0.001654175 -0.003442958 4 6 0.000635181 -0.000099020 0.000096616 5 6 0.000035853 -0.000224524 -0.000172016 6 6 -0.000049753 0.000106759 -0.000060993 7 6 -0.000140563 -0.000030338 -0.000157598 8 1 -0.000048930 0.000036443 0.000018090 9 1 0.000001550 -0.000020110 0.000001472 10 1 0.000050442 -0.000021444 -0.000013212 11 1 -0.000003494 0.000002912 -0.000096467 12 6 0.004585605 0.000750670 0.008967521 13 8 -0.001462619 -0.000479373 -0.002469018 14 1 -0.001459734 -0.000651879 -0.003485801 15 1 -0.000055442 0.000113994 -0.000110973 16 1 0.000016134 -0.000041440 0.000015579 17 1 0.000035553 0.000038837 -0.000071898 ------------------------------------------------------------------- Cartesian Forces: Max 0.008967521 RMS 0.001693249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880642 RMS 0.000765884 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00069 0.00947 0.01722 0.01960 0.02009 Eigenvalues --- 0.02174 0.02323 0.02400 0.02597 0.02802 Eigenvalues --- 0.04343 0.06098 0.06568 0.11752 0.12924 Eigenvalues --- 0.13704 0.14770 0.14904 0.15279 0.15541 Eigenvalues --- 0.15903 0.17604 0.19829 0.20893 0.21457 Eigenvalues --- 0.22291 0.22868 0.30054 0.31848 0.32156 Eigenvalues --- 0.33410 0.33729 0.34000 0.34364 0.35189 Eigenvalues --- 0.35221 0.35316 0.35601 0.42276 0.43991 Eigenvalues --- 0.46622 0.47932 0.48638 0.872341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.64463701D-04 EMin= 6.92814373D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03491698 RMS(Int)= 0.00202089 Iteration 2 RMS(Cart)= 0.00187823 RMS(Int)= 0.00037780 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00037779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037779 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 -0.00001 0.00000 0.00058 0.00058 2.85850 R2 2.07131 0.00012 0.00000 0.00050 0.00050 2.07182 R3 2.07505 0.00004 0.00000 0.00012 0.00012 2.07518 R4 2.06728 -0.00001 0.00000 -0.00012 -0.00012 2.06716 R5 2.66108 0.00000 0.00000 0.00003 0.00008 2.66116 R6 2.64398 -0.00002 0.00000 -0.00024 -0.00024 2.64374 R7 2.64223 -0.00027 0.00000 -0.00017 -0.00011 2.64212 R8 2.84441 0.00010 0.00000 -0.00087 -0.00087 2.84354 R9 2.63685 -0.00003 0.00000 0.00022 0.00022 2.63708 R10 2.05466 -0.00005 0.00000 -0.00049 -0.00049 2.05417 R11 2.63422 0.00013 0.00000 0.00026 0.00020 2.63443 R12 2.05300 -0.00002 0.00000 0.00002 0.00002 2.05302 R13 2.63771 -0.00005 0.00000 0.00007 0.00001 2.63772 R14 2.05351 -0.00000 0.00000 0.00000 0.00000 2.05352 R15 2.05521 0.00003 0.00000 0.00009 0.00009 2.05530 R16 2.29052 -0.00027 0.00000 -0.00058 -0.00058 2.28994 R17 2.10574 0.00004 0.00000 -0.00002 -0.00002 2.10573 A1 1.94396 0.00006 0.00000 0.00127 0.00127 1.94524 A2 1.95039 -0.00005 0.00000 -0.00061 -0.00061 1.94978 A3 1.93790 0.00008 0.00000 0.00001 0.00001 1.93791 A4 1.86691 0.00003 0.00000 0.00048 0.00048 1.86739 A5 1.88468 -0.00012 0.00000 -0.00140 -0.00140 1.88328 A6 1.87653 -0.00002 0.00000 0.00020 0.00020 1.87672 A7 2.11124 -0.00027 0.00000 -0.00159 -0.00164 2.10960 A8 2.11116 0.00008 0.00000 0.00082 0.00077 2.11193 A9 2.06075 0.00019 0.00000 0.00074 0.00084 2.06159 A10 2.10529 0.00006 0.00000 0.00048 0.00010 2.10539 A11 2.10190 0.00109 0.00000 -0.00492 -0.00554 2.09636 A12 2.07583 -0.00115 0.00000 0.00547 0.00484 2.08066 A13 2.10124 -0.00017 0.00000 -0.00096 -0.00085 2.10040 A14 2.08780 0.00001 0.00000 -0.00019 -0.00025 2.08755 A15 2.09413 0.00017 0.00000 0.00114 0.00108 2.09522 A16 2.08604 0.00016 0.00000 0.00060 0.00060 2.08663 A17 2.09421 -0.00013 0.00000 0.00018 0.00018 2.09439 A18 2.10294 -0.00003 0.00000 -0.00077 -0.00077 2.10217 A19 2.09408 -0.00001 0.00000 0.00028 0.00021 2.09429 A20 2.09816 0.00001 0.00000 -0.00072 -0.00069 2.09747 A21 2.09094 0.00000 0.00000 0.00046 0.00049 2.09143 A22 2.11892 -0.00023 0.00000 -0.00091 -0.00093 2.11799 A23 2.07581 0.00016 0.00000 0.00046 0.00047 2.07628 A24 2.08844 0.00007 0.00000 0.00047 0.00047 2.08892 A25 2.16471 -0.00009 0.00000 0.00489 0.00307 2.16778 A26 2.01749 0.00061 0.00000 0.00008 -0.00174 2.01574 A27 2.09683 0.00002 0.00000 0.00457 0.00274 2.09957 D1 -1.02710 -0.00004 0.00000 -0.00569 -0.00568 -1.03278 D2 2.10604 -0.00005 0.00000 -0.00938 -0.00939 2.09665 D3 1.05990 -0.00000 0.00000 -0.00463 -0.00462 1.05529 D4 -2.09015 -0.00001 0.00000 -0.00832 -0.00833 -2.09847 D5 -3.12820 0.00001 0.00000 -0.00478 -0.00477 -3.13297 D6 0.00494 -0.00000 0.00000 -0.00847 -0.00848 -0.00354 D7 3.12256 0.00024 0.00000 0.02218 0.02215 -3.13847 D8 0.00070 -0.00025 0.00000 -0.04008 -0.03993 -0.03923 D9 -0.01081 0.00025 0.00000 0.02577 0.02576 0.01495 D10 -3.13268 -0.00025 0.00000 -0.03649 -0.03632 3.11419 D11 -3.12935 -0.00012 0.00000 -0.01171 -0.01165 -3.14100 D12 0.00731 -0.00008 0.00000 -0.00661 -0.00658 0.00073 D13 0.00403 -0.00013 0.00000 -0.01531 -0.01527 -0.01125 D14 3.14068 -0.00008 0.00000 -0.01021 -0.01020 3.13048 D15 0.00997 -0.00020 0.00000 -0.02039 -0.02040 -0.01043 D16 -3.12801 -0.00021 0.00000 -0.01706 -0.01710 3.13808 D17 3.13212 0.00032 0.00000 0.04084 0.04102 -3.11005 D18 -0.00585 0.00030 0.00000 0.04417 0.04431 0.03846 D19 1.65611 -0.00250 0.00000 0.06117 0.06116 1.71727 D20 -1.58349 0.00388 0.00000 0.17370 0.17368 -1.40981 D21 -1.46608 -0.00300 0.00000 0.00000 0.00001 -1.46607 D22 1.57750 0.00338 0.00000 0.11253 0.11253 1.69003 D23 -0.00203 0.00001 0.00000 0.00375 0.00379 0.00175 D24 -3.14015 0.00002 0.00000 0.00294 0.00294 -3.13722 D25 3.13592 0.00002 0.00000 0.00041 0.00048 3.13640 D26 -0.00219 0.00004 0.00000 -0.00041 -0.00037 -0.00257 D27 -0.00474 0.00011 0.00000 0.00677 0.00675 0.00201 D28 3.14140 0.00001 0.00000 0.00226 0.00225 -3.13954 D29 3.13336 0.00010 0.00000 0.00759 0.00761 3.14097 D30 -0.00368 0.00000 0.00000 0.00309 0.00310 -0.00058 D31 0.00371 -0.00005 0.00000 -0.00080 -0.00082 0.00290 D32 -3.13291 -0.00010 0.00000 -0.00594 -0.00592 -3.13883 D33 3.14077 0.00005 0.00000 0.00369 0.00367 -3.13874 D34 0.00415 0.00000 0.00000 -0.00145 -0.00143 0.00272 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.191440 0.001800 NO RMS Displacement 0.034781 0.001200 NO Predicted change in Energy=-5.100148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061429 -0.367520 0.045983 2 6 0 -0.002085 -0.131926 1.538825 3 6 0 1.166788 0.129334 2.279489 4 6 0 1.102692 0.342683 3.659776 5 6 0 -0.125460 0.311734 4.321630 6 6 0 -1.290758 0.064232 3.597561 7 6 0 -1.223675 -0.152918 2.220367 8 1 0 -2.136213 -0.342997 1.659961 9 1 0 -2.252726 0.039775 4.102418 10 1 0 -0.169235 0.482301 5.393677 11 1 0 2.015765 0.539752 4.215719 12 6 0 2.508434 0.127598 1.598153 13 8 0 3.084932 1.126524 1.226370 14 1 0 2.960448 -0.877194 1.431572 15 1 0 0.493751 0.493166 -0.477771 16 1 0 0.682110 -1.238883 -0.201776 17 1 0 -0.936067 -0.545661 -0.366173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512652 0.000000 3 C 2.541109 1.408227 0.000000 4 C 3.827286 2.438077 1.398148 0.000000 5 C 4.333298 2.820649 2.423533 1.395480 0.000000 6 C 3.824726 2.436709 2.789459 2.410396 1.394078 7 C 2.534856 1.399008 2.407794 2.780198 2.416047 8 H 2.726749 2.147959 3.393630 3.867806 3.399453 9 H 4.687842 3.415680 3.876101 3.398016 2.155754 10 H 5.419708 3.907058 3.407008 2.154925 1.086413 11 H 4.693535 3.418864 2.153645 1.087019 2.155934 12 C 2.939764 2.524595 1.504739 2.504529 3.793235 13 O 3.573102 3.348284 2.404730 3.234988 4.533336 14 H 3.253296 3.056719 2.224698 3.147102 4.391904 15 H 1.096358 2.168699 2.861440 4.184824 4.842581 16 H 1.098135 2.173285 2.874649 4.194022 4.849514 17 H 1.093894 2.161600 3.446323 4.599343 4.834015 6 7 8 9 10 6 C 0.000000 7 C 1.395821 0.000000 8 H 2.152887 1.087617 0.000000 9 H 1.086674 2.153646 2.475011 0.000000 10 H 2.158386 3.403710 4.300088 2.490806 0.000000 11 H 3.397253 3.867194 4.954802 4.299166 2.482964 12 C 4.293659 3.794006 4.668836 5.380307 4.658511 13 O 5.088976 4.603162 5.441310 6.159811 5.326450 14 H 4.863183 4.318988 5.129668 5.928865 5.228902 15 H 4.469540 3.262963 3.490814 5.359741 5.908771 16 H 4.474961 3.267738 3.494513 5.364169 5.915771 17 H 4.026035 2.631948 2.363608 4.695170 5.900899 11 12 13 14 15 11 H 0.000000 12 C 2.695226 0.000000 13 O 3.228564 1.211787 0.000000 14 H 3.263684 1.114303 2.018041 0.000000 15 H 4.934323 2.915828 3.165353 3.407063 0.000000 16 H 4.945344 2.905594 3.661735 2.826565 1.763986 17 H 5.557442 4.021995 4.636899 4.304025 1.770874 16 17 16 H 0.000000 17 H 1.768072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6852622 1.4753025 0.9921392 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.1620699266 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.023408 0.005102 0.006991 Rot= 0.999998 0.000436 0.001744 0.001206 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.875550813 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115626 0.000089846 0.000219625 2 6 -0.000041848 -0.000256532 -0.000181118 3 6 0.000883808 -0.002368806 0.001037994 4 6 -0.000354380 0.001586195 -0.000183997 5 6 0.000044832 0.000111523 -0.000007781 6 6 0.000066080 0.000043810 0.000121932 7 6 0.000025654 0.000034264 -0.000094125 8 1 0.000019926 0.000021338 0.000007745 9 1 -0.000024780 -0.000046079 -0.000049110 10 1 0.000040293 -0.000018618 0.000000070 11 1 0.000073876 -0.000012913 -0.000035927 12 6 -0.001936885 0.000677356 -0.002379392 13 8 0.001268831 0.000185783 0.001730705 14 1 0.000058739 0.000012502 -0.000069017 15 1 0.000022668 -0.000049550 -0.000020091 16 1 -0.000001445 0.000034260 -0.000058307 17 1 -0.000029743 -0.000044378 -0.000039207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379392 RMS 0.000698863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297954 RMS 0.000355114 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.94D-04 DEPred=-5.10D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.2194D+00 7.1052D-01 Trust test= 9.68D-01 RLast= 2.37D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00988 0.01724 0.01958 0.02012 Eigenvalues --- 0.02173 0.02322 0.02398 0.02597 0.02803 Eigenvalues --- 0.04382 0.06099 0.06568 0.11752 0.12921 Eigenvalues --- 0.13706 0.14771 0.14873 0.15267 0.15541 Eigenvalues --- 0.15907 0.17513 0.19820 0.20925 0.21507 Eigenvalues --- 0.22303 0.22832 0.30059 0.31841 0.32152 Eigenvalues --- 0.33401 0.33714 0.34000 0.34356 0.35189 Eigenvalues --- 0.35221 0.35316 0.35602 0.42274 0.43984 Eigenvalues --- 0.46616 0.47943 0.48634 0.872501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.66101313D-06 EMin= 6.93364958D-04 Quartic linear search produced a step of 0.01383. Iteration 1 RMS(Cart)= 0.00248442 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85850 -0.00011 0.00001 -0.00040 -0.00039 2.85810 R2 2.07182 -0.00002 0.00001 0.00001 0.00001 2.07183 R3 2.07518 -0.00001 0.00000 -0.00011 -0.00011 2.07507 R4 2.06716 0.00005 -0.00000 0.00010 0.00010 2.06726 R5 2.66116 0.00017 0.00000 0.00033 0.00033 2.66149 R6 2.64374 -0.00004 -0.00000 -0.00009 -0.00009 2.64365 R7 2.64212 0.00002 -0.00000 0.00012 0.00012 2.64224 R8 2.84354 -0.00022 -0.00001 -0.00120 -0.00121 2.84233 R9 2.63708 -0.00013 0.00000 -0.00033 -0.00032 2.63675 R10 2.05417 0.00004 -0.00001 0.00014 0.00014 2.05430 R11 2.63443 -0.00003 0.00000 0.00003 0.00003 2.63446 R12 2.05302 -0.00000 0.00000 -0.00003 -0.00003 2.05299 R13 2.63772 0.00009 0.00000 0.00017 0.00017 2.63789 R14 2.05352 0.00000 0.00000 -0.00000 -0.00000 2.05351 R15 2.05530 -0.00002 0.00000 -0.00003 -0.00003 2.05527 R16 2.28994 0.00023 -0.00001 0.00034 0.00034 2.29028 R17 2.10573 0.00002 -0.00000 0.00013 0.00013 2.10585 A1 1.94524 0.00004 0.00002 0.00013 0.00015 1.94538 A2 1.94978 0.00006 -0.00001 0.00037 0.00036 1.95015 A3 1.93791 0.00003 0.00000 0.00014 0.00014 1.93805 A4 1.86739 -0.00007 0.00001 -0.00061 -0.00060 1.86679 A5 1.88328 -0.00001 -0.00002 0.00007 0.00005 1.88333 A6 1.87672 -0.00005 0.00000 -0.00014 -0.00013 1.87659 A7 2.10960 0.00023 -0.00002 0.00075 0.00073 2.11033 A8 2.11193 -0.00012 0.00001 -0.00027 -0.00026 2.11167 A9 2.06159 -0.00012 0.00001 -0.00050 -0.00049 2.06111 A10 2.10539 -0.00001 0.00000 -0.00007 -0.00008 2.10532 A11 2.09636 0.00027 -0.00008 0.00105 0.00096 2.09732 A12 2.08066 -0.00024 0.00007 -0.00106 -0.00101 2.07965 A13 2.10040 0.00011 -0.00001 0.00053 0.00052 2.10092 A14 2.08755 -0.00013 -0.00000 -0.00086 -0.00087 2.08668 A15 2.09522 0.00002 0.00001 0.00033 0.00034 2.09556 A16 2.08663 -0.00006 0.00001 -0.00045 -0.00044 2.08619 A17 2.09439 -0.00001 0.00000 0.00012 0.00012 2.09450 A18 2.10217 0.00007 -0.00001 0.00034 0.00033 2.10249 A19 2.09429 0.00002 0.00000 0.00006 0.00006 2.09435 A20 2.09747 0.00005 -0.00001 0.00042 0.00041 2.09787 A21 2.09143 -0.00008 0.00001 -0.00048 -0.00047 2.09096 A22 2.11799 0.00006 -0.00001 0.00041 0.00039 2.11838 A23 2.07628 -0.00003 0.00001 -0.00010 -0.00010 2.07618 A24 2.08892 -0.00003 0.00001 -0.00030 -0.00029 2.08862 A25 2.16778 0.00036 0.00004 0.00182 0.00184 2.16962 A26 2.01574 -0.00008 -0.00002 -0.00057 -0.00062 2.01512 A27 2.09957 -0.00025 0.00004 -0.00125 -0.00123 2.09834 D1 -1.03278 0.00002 -0.00008 -0.00382 -0.00390 -1.03668 D2 2.09665 0.00001 -0.00013 -0.00561 -0.00574 2.09091 D3 1.05529 -0.00001 -0.00006 -0.00426 -0.00432 1.05096 D4 -2.09847 -0.00002 -0.00012 -0.00605 -0.00617 -2.10464 D5 -3.13297 -0.00001 -0.00007 -0.00408 -0.00415 -3.13712 D6 -0.00354 -0.00002 -0.00012 -0.00588 -0.00599 -0.00954 D7 -3.13847 -0.00024 0.00031 0.00038 0.00068 -3.13778 D8 -0.03923 0.00033 -0.00055 -0.00213 -0.00269 -0.04191 D9 0.01495 -0.00024 0.00036 0.00212 0.00248 0.01742 D10 3.11419 0.00033 -0.00050 -0.00039 -0.00089 3.11329 D11 -3.14100 0.00009 -0.00016 0.00059 0.00042 -3.14057 D12 0.00073 0.00006 -0.00009 0.00081 0.00071 0.00144 D13 -0.01125 0.00009 -0.00021 -0.00115 -0.00136 -0.01261 D14 3.13048 0.00005 -0.00014 -0.00093 -0.00107 3.12941 D15 -0.01043 0.00024 -0.00028 -0.00219 -0.00247 -0.01290 D16 3.13808 0.00022 -0.00024 -0.00159 -0.00183 3.13625 D17 -3.11005 -0.00034 0.00057 0.00025 0.00082 -3.10923 D18 0.03846 -0.00036 0.00061 0.00085 0.00146 0.03992 D19 1.71727 0.00173 0.00085 0.00245 0.00330 1.72057 D20 -1.40981 -0.00025 0.00240 0.00194 0.00435 -1.40546 D21 -1.46607 0.00230 0.00000 0.00000 -0.00000 -1.46608 D22 1.69003 0.00032 0.00156 -0.00051 0.00105 1.69108 D23 0.00175 -0.00009 0.00005 0.00121 0.00126 0.00302 D24 -3.13722 -0.00007 0.00004 -0.00003 0.00001 -3.13720 D25 3.13640 -0.00006 0.00001 0.00060 0.00061 3.13701 D26 -0.00257 -0.00005 -0.00001 -0.00063 -0.00064 -0.00321 D27 0.00201 -0.00006 0.00009 -0.00023 -0.00014 0.00188 D28 -3.13954 -0.00000 0.00003 -0.00089 -0.00086 -3.14039 D29 3.14097 -0.00007 0.00011 0.00101 0.00112 -3.14110 D30 -0.00058 -0.00002 0.00004 0.00035 0.00040 -0.00018 D31 0.00290 0.00006 -0.00001 0.00022 0.00021 0.00311 D32 -3.13883 0.00010 -0.00008 0.00000 -0.00008 -3.13891 D33 -3.13874 0.00000 0.00005 0.00088 0.00093 -3.13781 D34 0.00272 0.00004 -0.00002 0.00066 0.00064 0.00335 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.011260 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-1.925823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060582 -0.367540 0.045632 2 6 0 -0.001992 -0.132158 1.538336 3 6 0 1.166753 0.130564 2.279016 4 6 0 1.102503 0.342804 3.659533 5 6 0 -0.125333 0.312350 4.321635 6 6 0 -1.290557 0.064829 3.597421 7 6 0 -1.223368 -0.152569 2.220181 8 1 0 -2.136025 -0.342699 1.660016 9 1 0 -2.252727 0.039785 4.101860 10 1 0 -0.168788 0.482101 5.393805 11 1 0 2.016086 0.539265 4.214992 12 6 0 2.508737 0.127611 1.599768 13 8 0 3.088892 1.124978 1.228910 14 1 0 2.958573 -0.878063 1.432174 15 1 0 0.487792 0.495198 -0.478955 16 1 0 0.685546 -1.235419 -0.203329 17 1 0 -0.936545 -0.551035 -0.365210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512443 0.000000 3 C 2.541599 1.408402 0.000000 4 C 3.827593 2.438232 1.398213 0.000000 5 C 4.333707 2.821268 2.423804 1.395309 0.000000 6 C 3.824621 2.437014 2.789424 2.409951 1.394094 7 C 2.534443 1.398960 2.407552 2.779713 2.416183 8 H 2.726157 2.147843 3.393447 3.867304 3.399439 9 H 4.687248 3.415703 3.876061 3.397800 2.156014 10 H 5.420098 3.907657 3.407222 2.154829 1.086395 11 H 4.693597 3.418762 2.153231 1.087091 2.156047 12 C 2.941765 2.524879 1.504097 2.503285 3.792231 13 O 3.577489 3.351075 2.405452 3.235037 4.533934 14 H 3.252920 3.054929 2.223756 3.145893 4.390506 15 H 1.096366 2.168623 2.863625 4.186667 4.843038 16 H 1.098078 2.173313 2.873936 4.193607 4.850609 17 H 1.093949 2.161559 3.446792 4.599481 4.834254 6 7 8 9 10 6 C 0.000000 7 C 1.395911 0.000000 8 H 2.152774 1.087601 0.000000 9 H 1.086672 2.153438 2.474372 0.000000 10 H 2.158582 3.403945 4.300174 2.491499 0.000000 11 H 3.397112 3.866778 4.954370 4.299424 2.483253 12 C 4.292924 3.793682 4.668901 5.379565 4.657201 13 O 5.090514 4.605468 5.444234 6.161524 5.326549 14 H 4.861322 4.316936 5.127715 5.926831 5.227328 15 H 4.468175 3.260829 3.487361 5.357398 5.909364 16 H 4.476755 3.269544 3.497180 5.366027 5.916729 17 H 4.025799 2.631594 2.362984 4.694264 5.901109 11 12 13 14 15 11 H 0.000000 12 C 2.692872 0.000000 13 O 3.226555 1.211964 0.000000 14 H 3.262081 1.114370 2.017541 0.000000 15 H 4.936675 2.922402 3.174768 3.412188 0.000000 16 H 4.943824 2.903969 3.660445 2.822982 1.763552 17 H 5.557431 4.023888 4.642671 4.302266 1.770955 16 17 16 H 0.000000 17 H 1.767984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6836663 1.4752624 0.9917351 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.1384787270 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.001959 0.000615 0.000137 Rot= 1.000000 -0.000010 0.000151 0.000200 Ang= -0.03 deg. 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) = -384.875552995 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054204 0.000054025 0.000098541 2 6 0.000020325 -0.000015549 -0.000037610 3 6 0.000645190 -0.002482532 0.001230558 4 6 -0.000152980 0.001765074 -0.000255730 5 6 -0.000061965 -0.000018195 -0.000020487 6 6 0.000047743 0.000023671 0.000048597 7 6 -0.000030279 -0.000009565 -0.000006879 8 1 0.000012581 0.000001005 -0.000000108 9 1 -0.000010447 -0.000006529 -0.000017723 10 1 0.000023423 0.000000876 0.000002032 11 1 0.000005189 0.000004828 -0.000009901 12 6 -0.001479679 0.000620901 -0.002933866 13 8 0.000989103 0.000109522 0.001964140 14 1 0.000025317 -0.000007343 -0.000009105 15 1 0.000008908 -0.000011876 -0.000011692 16 1 0.000013527 -0.000011405 -0.000028225 17 1 -0.000001751 -0.000016909 -0.000012542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933866 RMS 0.000732455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391479 RMS 0.000357413 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 47 out of 61 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 DE= -2.18D-06 DEPred=-1.93D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.2194D+00 4.6280D-02 Trust test= 1.13D+00 RLast= 1.54D-02 DXMaxT set to 7.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00067 0.00958 0.01726 0.01977 0.02011 Eigenvalues --- 0.02188 0.02324 0.02417 0.02597 0.02817 Eigenvalues --- 0.04374 0.06096 0.06551 0.11698 0.13045 Eigenvalues --- 0.13591 0.14190 0.14812 0.15241 0.15541 Eigenvalues --- 0.15888 0.16817 0.20101 0.21087 0.21305 Eigenvalues --- 0.22100 0.22645 0.30117 0.31869 0.32166 Eigenvalues --- 0.33099 0.33615 0.34016 0.34260 0.35184 Eigenvalues --- 0.35221 0.35306 0.35624 0.42247 0.43729 Eigenvalues --- 0.46696 0.47897 0.48787 0.879171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.60520123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52359 -0.52359 Iteration 1 RMS(Cart)= 0.00149016 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00005 -0.00021 -0.00000 -0.00021 2.85789 R2 2.07183 -0.00000 0.00001 0.00004 0.00004 2.07187 R3 2.07507 0.00002 -0.00006 0.00009 0.00003 2.07510 R4 2.06726 0.00001 0.00005 -0.00002 0.00004 2.06730 R5 2.66149 0.00002 0.00017 -0.00016 0.00001 2.66150 R6 2.64365 0.00002 -0.00005 0.00008 0.00003 2.64368 R7 2.64224 0.00001 0.00006 -0.00001 0.00006 2.64230 R8 2.84233 0.00003 -0.00064 0.00061 -0.00002 2.84231 R9 2.63675 0.00000 -0.00017 0.00015 -0.00002 2.63673 R10 2.05430 0.00000 0.00007 -0.00006 0.00001 2.05432 R11 2.63446 -0.00004 0.00002 -0.00010 -0.00008 2.63438 R12 2.05299 0.00000 -0.00002 0.00002 0.00000 2.05299 R13 2.63789 0.00002 0.00009 -0.00005 0.00004 2.63793 R14 2.05351 0.00000 -0.00000 0.00000 0.00000 2.05351 R15 2.05527 -0.00001 -0.00002 -0.00001 -0.00002 2.05524 R16 2.29028 -0.00004 0.00018 -0.00020 -0.00003 2.29026 R17 2.10585 0.00002 0.00007 -0.00000 0.00006 2.10592 A1 1.94538 0.00002 0.00008 -0.00000 0.00007 1.94546 A2 1.95015 0.00002 0.00019 0.00005 0.00023 1.95038 A3 1.93805 0.00001 0.00007 0.00004 0.00011 1.93816 A4 1.86679 -0.00003 -0.00032 0.00001 -0.00030 1.86648 A5 1.88333 -0.00001 0.00002 -0.00006 -0.00003 1.88329 A6 1.87659 -0.00002 -0.00007 -0.00004 -0.00011 1.87648 A7 2.11033 0.00006 0.00038 -0.00018 0.00020 2.11053 A8 2.11167 -0.00004 -0.00014 -0.00002 -0.00016 2.11151 A9 2.06111 -0.00002 -0.00025 0.00021 -0.00005 2.06106 A10 2.10532 -0.00001 -0.00004 -0.00007 -0.00011 2.10521 A11 2.09732 0.00009 0.00050 -0.00012 0.00038 2.09771 A12 2.07965 -0.00006 -0.00053 0.00022 -0.00030 2.07935 A13 2.10092 0.00002 0.00027 -0.00012 0.00016 2.10107 A14 2.08668 -0.00002 -0.00045 0.00028 -0.00018 2.08651 A15 2.09556 0.00000 0.00018 -0.00016 0.00002 2.09558 A16 2.08619 -0.00000 -0.00023 0.00016 -0.00007 2.08612 A17 2.09450 -0.00002 0.00006 -0.00019 -0.00013 2.09437 A18 2.10249 0.00003 0.00017 0.00003 0.00020 2.10269 A19 2.09435 0.00000 0.00003 -0.00007 -0.00003 2.09432 A20 2.09787 0.00002 0.00021 0.00000 0.00022 2.09809 A21 2.09096 -0.00002 -0.00025 0.00006 -0.00018 2.09078 A22 2.11838 0.00001 0.00021 -0.00011 0.00010 2.11848 A23 2.07618 -0.00001 -0.00005 -0.00001 -0.00006 2.07612 A24 2.08862 0.00000 -0.00015 0.00012 -0.00003 2.08859 A25 2.16962 0.00002 0.00096 -0.00082 0.00014 2.16976 A26 2.01512 0.00002 -0.00032 0.00035 0.00002 2.01515 A27 2.09834 -0.00002 -0.00065 0.00048 -0.00017 2.09817 D1 -1.03668 -0.00001 -0.00204 -0.00131 -0.00335 -1.04003 D2 2.09091 0.00001 -0.00301 -0.00074 -0.00374 2.08717 D3 1.05096 -0.00001 -0.00226 -0.00127 -0.00353 1.04744 D4 -2.10464 0.00001 -0.00323 -0.00069 -0.00392 -2.10856 D5 -3.13712 -0.00002 -0.00217 -0.00126 -0.00344 -3.14056 D6 -0.00954 0.00000 -0.00314 -0.00069 -0.00383 -0.01336 D7 -3.13778 -0.00027 0.00036 -0.00063 -0.00027 -3.13806 D8 -0.04191 0.00036 -0.00141 0.00043 -0.00098 -0.04290 D9 0.01742 -0.00029 0.00130 -0.00119 0.00011 0.01753 D10 3.11329 0.00034 -0.00047 -0.00013 -0.00060 3.11269 D11 -3.14057 0.00009 0.00022 0.00013 0.00035 -3.14022 D12 0.00144 0.00005 0.00037 -0.00000 0.00037 0.00181 D13 -0.01261 0.00011 -0.00071 0.00069 -0.00002 -0.01263 D14 3.12941 0.00007 -0.00056 0.00055 -0.00001 3.12940 D15 -0.01290 0.00030 -0.00129 0.00116 -0.00013 -0.01303 D16 3.13625 0.00026 -0.00096 0.00089 -0.00007 3.13618 D17 -3.10923 -0.00033 0.00043 0.00013 0.00056 -3.10867 D18 0.03992 -0.00037 0.00077 -0.00015 0.00062 0.04054 D19 1.72057 0.00177 0.00173 -0.00103 0.00070 1.72127 D20 -1.40546 -0.00031 0.00228 -0.00161 0.00066 -1.40480 D21 -1.46608 0.00239 -0.00000 0.00000 -0.00000 -1.46608 D22 1.69108 0.00031 0.00055 -0.00058 -0.00003 1.69104 D23 0.00302 -0.00012 0.00066 -0.00060 0.00006 0.00308 D24 -3.13720 -0.00008 0.00001 -0.00003 -0.00002 -3.13722 D25 3.13701 -0.00008 0.00032 -0.00032 0.00000 3.13701 D26 -0.00321 -0.00004 -0.00033 0.00025 -0.00008 -0.00329 D27 0.00188 -0.00006 -0.00007 0.00009 0.00002 0.00190 D28 -3.14039 0.00002 -0.00045 0.00031 -0.00014 -3.14053 D29 -3.14110 -0.00010 0.00058 -0.00048 0.00010 -3.14099 D30 -0.00018 -0.00002 0.00021 -0.00027 -0.00006 -0.00024 D31 0.00311 0.00006 0.00011 -0.00015 -0.00004 0.00307 D32 -3.13891 0.00010 -0.00004 -0.00002 -0.00006 -3.13897 D33 -3.13781 -0.00002 0.00049 -0.00037 0.00012 -3.13769 D34 0.00335 0.00002 0.00033 -0.00023 0.00010 0.00346 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007137 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.223826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060205 -0.367227 0.045560 2 6 0 -0.001972 -0.132146 1.538215 3 6 0 1.166795 0.130625 2.278853 4 6 0 1.102435 0.342871 3.659394 5 6 0 -0.125355 0.312557 4.321567 6 6 0 -1.290556 0.065075 3.597383 7 6 0 -1.223323 -0.152437 2.220144 8 1 0 -2.135973 -0.342595 1.660002 9 1 0 -2.252823 0.039952 4.101633 10 1 0 -0.168581 0.482328 5.393744 11 1 0 2.016085 0.539300 4.214767 12 6 0 2.509090 0.126922 1.600248 13 8 0 3.090128 1.123860 1.229662 14 1 0 2.958468 -0.879022 1.432830 15 1 0 0.484015 0.496982 -0.479413 16 1 0 0.688064 -1.232804 -0.204211 17 1 0 -0.936572 -0.554241 -0.364594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512332 0.000000 3 C 2.541652 1.408407 0.000000 4 C 3.827568 2.438187 1.398243 0.000000 5 C 4.333679 2.821353 2.423929 1.395299 0.000000 6 C 3.824512 2.437113 2.789514 2.409859 1.394053 7 C 2.534245 1.398977 2.407538 2.779554 2.416140 8 H 2.725845 2.147808 3.393404 3.867133 3.399373 9 H 4.686963 3.415708 3.876149 3.397806 2.156108 10 H 5.420070 3.907741 3.407267 2.154739 1.086395 11 H 4.693564 3.418673 2.153154 1.087097 2.156057 12 C 2.942495 2.525153 1.504086 2.503077 3.792141 13 O 3.578529 3.351692 2.405521 3.234883 4.534029 14 H 3.253671 3.055018 2.223788 3.145706 4.390287 15 H 1.096389 2.168596 2.865037 4.187591 4.843011 16 H 1.098096 2.173395 2.872930 4.193077 4.851026 17 H 1.093968 2.161556 3.446884 4.599439 4.834203 6 7 8 9 10 6 C 0.000000 7 C 1.395930 0.000000 8 H 2.152759 1.087588 0.000000 9 H 1.086672 2.153343 2.474179 0.000000 10 H 2.158666 3.403990 4.300228 2.491848 0.000000 11 H 3.397046 3.866625 4.954205 4.299502 2.483143 12 C 4.292980 3.793840 4.669114 5.379619 4.656914 13 O 5.090926 4.606067 5.444981 6.161997 5.326381 14 H 4.861153 4.316847 5.127639 5.926599 5.226906 15 H 4.467204 3.259503 3.485158 5.355852 5.909321 16 H 4.477895 3.270793 3.498992 5.367403 5.917146 17 H 4.025682 2.631452 2.362698 4.693907 5.901080 11 12 13 14 15 11 H 0.000000 12 C 2.692363 0.000000 13 O 3.225854 1.211951 0.000000 14 H 3.261732 1.114403 2.017461 0.000000 15 H 4.938052 2.926237 3.178952 3.416574 0.000000 16 H 4.942809 2.901907 3.657836 2.821311 1.763386 17 H 5.557388 4.024572 4.644566 4.302040 1.770967 16 17 16 H 0.000000 17 H 1.767940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6833482 1.4752231 0.9916234 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.1316273565 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000583 0.000163 0.000019 Rot= 1.000000 -0.000007 0.000048 0.000126 Ang= -0.02 deg. 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) = -384.875553137 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015725 0.000016590 0.000010269 2 6 0.000002951 0.000006173 0.000004176 3 6 0.000636609 -0.002517917 0.001282941 4 6 -0.000121700 0.001783454 -0.000274294 5 6 -0.000028001 -0.000010053 -0.000008261 6 6 0.000014483 0.000003168 0.000003739 7 6 -0.000017605 -0.000002873 0.000004373 8 1 0.000004666 -0.000000838 -0.000002481 9 1 -0.000001578 0.000000749 -0.000000439 10 1 0.000006332 0.000000154 0.000000787 11 1 -0.000002495 0.000000357 -0.000000886 12 6 -0.001478590 0.000594798 -0.002993877 13 8 0.000986223 0.000140785 0.001973095 14 1 0.000001903 -0.000001563 0.000004349 15 1 0.000002431 -0.000000997 0.000001024 16 1 0.000005974 -0.000008547 -0.000004894 17 1 0.000004122 -0.000003441 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993877 RMS 0.000741663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405530 RMS 0.000358951 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 47 out of 61 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= -1.41D-07 DEPred=-1.22D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.15D-03 DXMaxT set to 7.25D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00065 0.00961 0.01724 0.01970 0.02013 Eigenvalues --- 0.02190 0.02325 0.02413 0.02598 0.02816 Eigenvalues --- 0.04234 0.06073 0.06539 0.11691 0.12990 Eigenvalues --- 0.13418 0.13824 0.14922 0.15293 0.15574 Eigenvalues --- 0.15851 0.16263 0.20073 0.21049 0.21989 Eigenvalues --- 0.22185 0.22694 0.30176 0.31610 0.31960 Eigenvalues --- 0.32605 0.33517 0.34014 0.34356 0.35179 Eigenvalues --- 0.35223 0.35308 0.35630 0.42258 0.43295 Eigenvalues --- 0.46687 0.48030 0.48704 0.878141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.97640769D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22384 -0.25888 0.03504 Iteration 1 RMS(Cart)= 0.00027166 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85789 -0.00001 -0.00003 0.00000 -0.00003 2.85786 R2 2.07187 -0.00000 0.00001 -0.00000 0.00001 2.07188 R3 2.07510 0.00001 0.00001 0.00002 0.00003 2.07513 R4 2.06730 -0.00000 0.00000 -0.00001 -0.00001 2.06729 R5 2.66150 -0.00000 -0.00001 0.00000 -0.00001 2.66149 R6 2.64368 0.00001 0.00001 0.00001 0.00002 2.64370 R7 2.64230 -0.00000 0.00001 0.00001 0.00002 2.64232 R8 2.84231 0.00002 0.00004 0.00003 0.00006 2.84237 R9 2.63673 0.00001 0.00001 0.00001 0.00002 2.63675 R10 2.05432 -0.00000 -0.00000 -0.00000 -0.00000 2.05431 R11 2.63438 -0.00001 -0.00002 -0.00001 -0.00003 2.63434 R12 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 R13 2.63793 0.00000 0.00000 -0.00001 -0.00001 2.63792 R14 2.05351 0.00000 0.00000 0.00000 0.00000 2.05352 R15 2.05524 -0.00000 -0.00000 -0.00001 -0.00001 2.05523 R16 2.29026 -0.00001 -0.00002 -0.00000 -0.00002 2.29023 R17 2.10592 0.00000 0.00001 -0.00000 0.00001 2.10592 A1 1.94546 -0.00000 0.00001 -0.00001 -0.00000 1.94546 A2 1.95038 0.00000 0.00004 -0.00002 0.00002 1.95040 A3 1.93816 0.00000 0.00002 0.00001 0.00003 1.93819 A4 1.86648 -0.00000 -0.00005 0.00001 -0.00004 1.86645 A5 1.88329 0.00000 -0.00001 0.00003 0.00002 1.88331 A6 1.87648 -0.00000 -0.00002 -0.00001 -0.00004 1.87644 A7 2.11053 0.00001 0.00002 -0.00002 -0.00000 2.11053 A8 2.11151 -0.00000 -0.00003 -0.00001 -0.00003 2.11147 A9 2.06106 -0.00001 0.00001 0.00003 0.00003 2.06109 A10 2.10521 0.00002 -0.00002 -0.00002 -0.00004 2.10517 A11 2.09771 0.00002 0.00005 0.00011 0.00016 2.09787 A12 2.07935 -0.00001 -0.00003 -0.00009 -0.00012 2.07923 A13 2.10107 -0.00001 0.00002 -0.00001 0.00000 2.10108 A14 2.08651 0.00001 -0.00001 0.00001 -0.00000 2.08651 A15 2.09558 0.00001 -0.00001 0.00000 -0.00000 2.09558 A16 2.08612 0.00000 0.00000 0.00002 0.00002 2.08614 A17 2.09437 -0.00001 -0.00003 -0.00003 -0.00007 2.09431 A18 2.10269 0.00000 0.00003 0.00002 0.00005 2.10274 A19 2.09432 0.00000 -0.00001 0.00000 -0.00001 2.09431 A20 2.09809 -0.00000 0.00003 -0.00002 0.00002 2.09811 A21 2.09078 -0.00000 -0.00002 0.00002 -0.00001 2.09077 A22 2.11848 -0.00000 0.00001 -0.00002 -0.00001 2.11847 A23 2.07612 -0.00000 -0.00001 -0.00002 -0.00003 2.07609 A24 2.08859 0.00001 0.00000 0.00004 0.00004 2.08863 A25 2.16976 0.00001 -0.00003 0.00003 -0.00000 2.16976 A26 2.01515 0.00001 0.00003 -0.00004 -0.00001 2.01513 A27 2.09817 0.00001 0.00001 0.00001 0.00002 2.09819 D1 -1.04003 -0.00001 -0.00061 0.00001 -0.00061 -1.04064 D2 2.08717 0.00001 -0.00064 0.00002 -0.00061 2.08655 D3 1.04744 -0.00001 -0.00064 -0.00000 -0.00064 1.04680 D4 -2.10856 0.00001 -0.00066 0.00002 -0.00064 -2.10920 D5 -3.14056 -0.00001 -0.00062 -0.00003 -0.00065 -3.14121 D6 -0.01336 0.00001 -0.00065 -0.00001 -0.00066 -0.01402 D7 -3.13806 -0.00027 -0.00008 0.00005 -0.00004 -3.13809 D8 -0.04290 0.00037 -0.00013 0.00000 -0.00012 -0.04302 D9 0.01753 -0.00029 -0.00006 0.00003 -0.00004 0.01750 D10 3.11269 0.00035 -0.00010 -0.00001 -0.00012 3.11257 D11 -3.14022 0.00009 0.00006 -0.00003 0.00003 -3.14019 D12 0.00181 0.00005 0.00006 -0.00001 0.00004 0.00185 D13 -0.01263 0.00011 0.00004 -0.00001 0.00003 -0.01260 D14 3.12940 0.00007 0.00004 0.00000 0.00004 3.12944 D15 -0.01303 0.00030 0.00006 -0.00002 0.00003 -0.01300 D16 3.13618 0.00026 0.00005 -0.00002 0.00003 3.13621 D17 -3.10867 -0.00033 0.00010 0.00001 0.00011 -3.10856 D18 0.04054 -0.00038 0.00009 0.00002 0.00011 0.04065 D19 1.72127 0.00177 0.00004 0.00004 0.00008 1.72135 D20 -1.40480 -0.00032 -0.00000 -0.00009 -0.00010 -1.40490 D21 -1.46608 0.00241 -0.00000 0.00000 -0.00000 -1.46608 D22 1.69104 0.00031 -0.00004 -0.00013 -0.00018 1.69086 D23 0.00308 -0.00012 -0.00003 0.00001 -0.00002 0.00305 D24 -3.13722 -0.00008 -0.00000 0.00000 -0.00000 -3.13723 D25 3.13701 -0.00008 -0.00002 -0.00000 -0.00002 3.13699 D26 -0.00329 -0.00004 0.00000 -0.00000 -0.00000 -0.00329 D27 0.00190 -0.00006 0.00001 0.00001 0.00002 0.00192 D28 -3.14053 0.00002 -0.00000 0.00001 0.00001 -3.14052 D29 -3.14099 -0.00010 -0.00002 0.00001 -0.00000 -3.14099 D30 -0.00024 -0.00002 -0.00003 0.00002 -0.00001 -0.00025 D31 0.00307 0.00006 -0.00002 -0.00001 -0.00002 0.00304 D32 -3.13897 0.00010 -0.00001 -0.00002 -0.00003 -3.13900 D33 -3.13769 -0.00002 -0.00001 -0.00001 -0.00002 -3.13771 D34 0.00346 0.00002 0.00000 -0.00003 -0.00003 0.00343 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-7.653298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5041 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3953 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.212 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1144 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.4665 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7486 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0484 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9416 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9048 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5142 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9247 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9804 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.09 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6195 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.1899 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.138 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3826 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.548 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.068 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5259 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.9987 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4753 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9954 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2117 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7928 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3798 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9528 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6673 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.3181 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.4594 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2165 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -59.5892 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.5858 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.0137 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -120.8113 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.9406 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.7656 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7973 -DE/DX = -0.0003 ! ! D8 D(1,2,3,12) -2.4578 -DE/DX = 0.0004 ! ! D9 D(7,2,3,4) 1.0044 -DE/DX = -0.0003 ! ! D10 D(7,2,3,12) 178.344 -DE/DX = 0.0003 ! ! D11 D(1,2,7,6) -179.9215 -DE/DX = 0.0001 ! ! D12 D(1,2,7,8) 0.1037 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -0.7237 -DE/DX = 0.0001 ! ! D14 D(3,2,7,8) 179.3015 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.7465 -DE/DX = 0.0003 ! ! D16 D(2,3,4,11) 179.69 -DE/DX = 0.0003 ! ! D17 D(12,3,4,5) -178.1137 -DE/DX = -0.0003 ! ! D18 D(12,3,4,11) 2.3228 -DE/DX = -0.0004 ! ! D19 D(2,3,12,13) 98.6212 -DE/DX = 0.0018 ! ! D20 D(2,3,12,14) -80.4892 -DE/DX = -0.0003 ! ! D21 D(4,3,12,13) -84.0 -DE/DX = 0.0024 ! ! D22 D(4,3,12,14) 96.8896 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) 0.1763 -DE/DX = -0.0001 ! ! D24 D(3,4,5,10) -179.7496 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.7376 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.1884 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.1087 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.9392 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.9656 -DE/DX = -0.0001 ! ! D30 D(10,5,6,9) -0.0136 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.1757 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.8497 -DE/DX = 0.0001 ! ! D33 D(9,6,7,2) -179.7766 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.1981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01055024 RMS(Int)= 0.00772497 Iteration 2 RMS(Cart)= 0.00020928 RMS(Int)= 0.00772156 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00772156 Iteration 1 RMS(Cart)= 0.00444677 RMS(Int)= 0.00327567 Iteration 2 RMS(Cart)= 0.00188258 RMS(Int)= 0.00365376 Iteration 3 RMS(Cart)= 0.00079815 RMS(Int)= 0.00400583 Iteration 4 RMS(Cart)= 0.00033862 RMS(Int)= 0.00418052 Iteration 5 RMS(Cart)= 0.00014370 RMS(Int)= 0.00425855 Iteration 6 RMS(Cart)= 0.00006099 RMS(Int)= 0.00429232 Iteration 7 RMS(Cart)= 0.00002589 RMS(Int)= 0.00430676 Iteration 8 RMS(Cart)= 0.00001099 RMS(Int)= 0.00431292 Iteration 9 RMS(Cart)= 0.00000466 RMS(Int)= 0.00431553 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00431664 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00431711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052676 -0.372335 0.042229 2 6 0 -0.005371 -0.138810 1.535278 3 6 0 1.165847 0.117724 2.274052 4 6 0 1.104322 0.342514 3.652663 5 6 0 -0.122070 0.315636 4.317597 6 6 0 -1.288949 0.065246 3.596985 7 6 0 -1.225216 -0.155538 2.220015 8 1 0 -2.139595 -0.343867 1.662089 9 1 0 -2.250225 0.043617 4.103288 10 1 0 -0.163081 0.491924 5.388811 11 1 0 2.018950 0.544322 4.204485 12 6 0 2.505003 0.129401 1.589273 13 8 0 3.114846 1.136205 1.299831 14 1 0 2.963302 -0.871831 1.417786 15 1 0 0.478307 0.491028 -0.482668 16 1 0 0.677014 -1.239771 -0.209983 17 1 0 -0.945630 -0.555464 -0.365948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512315 0.000000 3 C 2.541720 1.408314 0.000000 4 C 3.827819 2.438526 1.398172 0.000000 5 C 4.333891 2.821602 2.423629 1.395312 0.000000 6 C 3.824620 2.437180 2.789073 2.409922 1.394125 7 C 2.534317 1.398988 2.407234 2.779799 2.416358 8 H 2.725951 2.147799 3.393156 3.867363 3.399570 9 H 4.687064 3.415747 3.875712 3.397850 2.156146 10 H 5.420280 3.907994 3.407022 2.154726 1.086397 11 H 4.693705 3.418949 2.153217 1.087096 2.156167 12 C 2.942616 2.525238 1.504126 2.502979 3.792090 13 O 3.637876 3.378883 2.405205 3.194992 4.500875 14 H 3.257821 3.060089 2.223343 3.150416 4.397557 15 H 1.096392 2.168582 2.865584 4.185082 4.840843 16 H 1.098114 2.173407 2.872660 4.195980 4.853535 17 H 1.093965 2.161562 3.446900 4.599772 4.834528 6 7 8 9 10 6 C 0.000000 7 C 1.396013 0.000000 8 H 2.152857 1.087583 0.000000 9 H 1.086675 2.153375 2.474235 0.000000 10 H 2.158767 3.404204 4.300420 2.491931 0.000000 11 H 3.397170 3.866851 4.954407 4.299627 2.483270 12 C 4.292912 3.793884 4.669215 5.379574 4.656885 13 O 5.081071 4.620766 5.470922 6.151188 5.280119 14 H 4.869154 4.324388 5.135950 5.935557 5.234801 15 H 4.466324 3.259530 3.485748 5.355003 5.906407 16 H 4.478959 3.270922 3.498654 5.368437 5.920390 17 H 4.025914 2.631600 2.362892 4.694139 5.901412 11 12 13 14 15 11 H 0.000000 12 C 2.692163 0.000000 13 O 3.160432 1.212164 0.000000 14 H 3.265423 1.114411 2.017199 0.000000 15 H 4.934149 2.920823 3.247290 3.412376 0.000000 16 H 4.946848 2.907489 3.723953 2.830569 1.763380 17 H 5.557618 4.024772 4.703619 4.308311 1.770978 16 17 16 H 0.000000 17 H 1.767929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6561959 1.4827143 0.9908990 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.0436658035 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.019171 0.011223 0.004547 Rot= 0.999997 -0.001360 0.001901 0.000283 Ang= -0.27 deg. 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) = -384.875711357 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097983 -0.000113481 0.000139525 2 6 -0.000350584 -0.000941882 0.000826096 3 6 -0.000830774 -0.000494806 -0.002438817 4 6 0.000326582 0.001624155 -0.000098029 5 6 0.000021113 -0.000230876 -0.000179938 6 6 0.000011128 0.000118245 -0.000090400 7 6 -0.000146339 -0.000066941 -0.000130435 8 1 -0.000053789 0.000030754 0.000030253 9 1 0.000000927 -0.000019509 0.000001940 10 1 0.000034390 -0.000025757 -0.000011807 11 1 0.000001068 -0.000004328 -0.000134519 12 6 0.003072851 0.000238805 0.006226650 13 8 -0.000583087 -0.000067337 -0.000559578 14 1 -0.001566106 -0.000135602 -0.003464779 15 1 -0.000073344 0.000079310 -0.000092078 16 1 0.000013835 -0.000023418 0.000027400 17 1 0.000024145 0.000032668 -0.000051483 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226650 RMS 0.001212500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660963 RMS 0.000629100 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00065 0.00958 0.01724 0.01969 0.02013 Eigenvalues --- 0.02190 0.02325 0.02412 0.02598 0.02816 Eigenvalues --- 0.04237 0.06073 0.06539 0.11691 0.12991 Eigenvalues --- 0.13415 0.13832 0.14931 0.15293 0.15574 Eigenvalues --- 0.15850 0.16274 0.20072 0.21047 0.21987 Eigenvalues --- 0.22187 0.22695 0.30176 0.31613 0.31962 Eigenvalues --- 0.32606 0.33517 0.34014 0.34356 0.35179 Eigenvalues --- 0.35223 0.35308 0.35630 0.42260 0.43295 Eigenvalues --- 0.46687 0.48031 0.48705 0.878141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.21329376D-04 EMin= 6.52027243D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03249602 RMS(Int)= 0.00179730 Iteration 2 RMS(Cart)= 0.00169084 RMS(Int)= 0.00034026 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00034025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034025 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85786 -0.00002 0.00000 0.00003 0.00003 2.85789 R2 2.07188 0.00008 0.00000 0.00034 0.00034 2.07222 R3 2.07513 0.00002 0.00000 0.00034 0.00034 2.07548 R4 2.06729 -0.00001 0.00000 -0.00012 -0.00012 2.06717 R5 2.66133 0.00016 0.00000 0.00061 0.00066 2.66199 R6 2.64370 -0.00002 0.00000 -0.00011 -0.00012 2.64358 R7 2.64216 -0.00018 0.00000 0.00052 0.00057 2.64273 R8 2.84239 -0.00018 0.00000 -0.00213 -0.00213 2.84026 R9 2.63676 -0.00005 0.00000 -0.00001 -0.00001 2.63675 R10 2.05431 -0.00007 0.00000 -0.00045 -0.00045 2.05387 R11 2.63451 0.00005 0.00000 -0.00015 -0.00020 2.63432 R12 2.05299 -0.00002 0.00000 -0.00000 -0.00000 2.05299 R13 2.63808 -0.00010 0.00000 -0.00011 -0.00017 2.63792 R14 2.05352 0.00000 0.00000 0.00003 0.00003 2.05355 R15 2.05523 0.00002 0.00000 -0.00002 -0.00002 2.05521 R16 2.29066 -0.00022 0.00000 -0.00032 -0.00032 2.29034 R17 2.10593 0.00001 0.00000 -0.00002 -0.00002 2.10591 A1 1.94546 0.00007 0.00000 0.00138 0.00138 1.94684 A2 1.95040 -0.00005 0.00000 -0.00047 -0.00047 1.94993 A3 1.93819 0.00005 0.00000 0.00024 0.00024 1.93843 A4 1.86645 0.00003 0.00000 -0.00009 -0.00009 1.86636 A5 1.88331 -0.00010 0.00000 -0.00092 -0.00092 1.88239 A6 1.87644 0.00000 0.00000 -0.00022 -0.00022 1.87622 A7 2.11076 -0.00020 0.00000 -0.00095 -0.00099 2.10976 A8 2.11161 -0.00001 0.00000 -0.00005 -0.00009 2.11152 A9 2.06074 0.00021 0.00000 0.00095 0.00104 2.06178 A10 2.10590 -0.00008 0.00000 -0.00095 -0.00130 2.10461 A11 2.09789 0.00124 0.00000 -0.00188 -0.00244 2.09544 A12 2.07925 -0.00117 0.00000 0.00190 0.00133 2.08058 A13 2.10071 -0.00010 0.00000 0.00004 0.00015 2.10086 A14 2.08671 -0.00007 0.00000 -0.00143 -0.00148 2.08523 A15 2.09574 0.00017 0.00000 0.00137 0.00132 2.09706 A16 2.08611 0.00016 0.00000 0.00034 0.00034 2.08645 A17 2.09433 -0.00011 0.00000 -0.00019 -0.00019 2.09414 A18 2.10275 -0.00005 0.00000 -0.00015 -0.00015 2.10260 A19 2.09443 0.00001 0.00000 0.00016 0.00010 2.09454 A20 2.09804 -0.00001 0.00000 -0.00023 -0.00020 2.09784 A21 2.09071 -0.00001 0.00000 0.00008 0.00010 2.09081 A22 2.11846 -0.00021 0.00000 -0.00062 -0.00063 2.11782 A23 2.07609 0.00016 0.00000 0.00011 0.00011 2.07621 A24 2.08863 0.00004 0.00000 0.00051 0.00052 2.08915 A25 2.16891 -0.00031 0.00000 0.00447 0.00281 2.17172 A26 2.01443 0.00050 0.00000 -0.00107 -0.00272 2.01171 A27 2.09738 0.00009 0.00000 0.00360 0.00195 2.09933 D1 -1.04115 -0.00007 0.00000 -0.00805 -0.00805 -1.04920 D2 2.08706 -0.00004 0.00000 -0.01178 -0.01178 2.07528 D3 1.04629 -0.00002 0.00000 -0.00755 -0.00754 1.03874 D4 -2.10869 0.00001 0.00000 -0.01127 -0.01128 -2.11997 D5 3.14147 -0.00002 0.00000 -0.00798 -0.00798 3.13349 D6 -0.01351 0.00001 0.00000 -0.01171 -0.01171 -0.02522 D7 3.13336 -0.00002 0.00000 0.02064 0.02062 -3.12920 D8 -0.02673 0.00007 0.00000 -0.03834 -0.03828 -0.06501 D9 0.00477 -0.00005 0.00000 0.02427 0.02426 0.02903 D10 3.12786 0.00005 0.00000 -0.03471 -0.03465 3.09322 D11 -3.13626 -0.00004 0.00000 -0.01036 -0.01034 3.13659 D12 0.00405 -0.00003 0.00000 -0.00571 -0.00570 -0.00165 D13 -0.00768 -0.00001 0.00000 -0.01399 -0.01398 -0.02166 D14 3.13263 -0.00000 0.00000 -0.00935 -0.00935 3.12328 D15 0.00006 0.00011 0.00000 -0.01965 -0.01964 -0.01958 D16 -3.13569 0.00005 0.00000 -0.01677 -0.01678 3.13072 D17 -3.12323 -0.00001 0.00000 0.03875 0.03881 -3.08442 D18 0.02421 -0.00007 0.00000 0.04163 0.04167 0.06588 D19 1.79845 -0.00077 0.00000 0.05812 0.05813 1.85658 D20 -1.41869 0.00356 0.00000 0.16527 0.16525 -1.25344 D21 -1.36136 -0.00067 0.00000 0.00000 0.00001 -1.36135 D22 1.70468 0.00366 0.00000 0.10715 0.10713 1.81181 D23 -0.00216 -0.00011 0.00000 0.00403 0.00405 0.00189 D24 -3.14071 -0.00006 0.00000 0.00246 0.00246 -3.13824 D25 3.13356 -0.00005 0.00000 0.00113 0.00116 3.13472 D26 -0.00499 -0.00000 0.00000 -0.00044 -0.00043 -0.00541 D27 -0.00067 0.00005 0.00000 0.00629 0.00628 0.00561 D28 -3.13960 0.00003 0.00000 0.00145 0.00144 -3.13816 D29 3.13786 0.00000 0.00000 0.00787 0.00787 -3.13745 D30 -0.00106 -0.00002 0.00000 0.00302 0.00303 0.00196 D31 0.00572 0.00000 0.00000 -0.00113 -0.00114 0.00458 D32 -3.13458 -0.00000 0.00000 -0.00581 -0.00581 -3.14038 D33 -3.13853 0.00003 0.00000 0.00369 0.00368 -3.13484 D34 0.00436 0.00002 0.00000 -0.00099 -0.00098 0.00337 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.175226 0.001800 NO RMS Displacement 0.032319 0.001200 NO Predicted change in Energy=-4.847527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063150 -0.373627 0.048161 2 6 0 -0.001248 -0.129604 1.539286 3 6 0 1.165700 0.149560 2.277279 4 6 0 1.100981 0.359650 3.658367 5 6 0 -0.126005 0.318485 4.321461 6 6 0 -1.290103 0.063825 3.598055 7 6 0 -1.222591 -0.154529 2.220967 8 1 0 -2.134053 -0.351645 1.661328 9 1 0 -2.251727 0.032537 4.103224 10 1 0 -0.169408 0.485673 5.394038 11 1 0 2.013958 0.563718 4.211622 12 6 0 2.507795 0.125922 1.601091 13 8 0 3.154125 1.113665 1.326217 14 1 0 2.883499 -0.886276 1.325060 15 1 0 0.469550 0.494305 -0.484758 16 1 0 0.706833 -1.229299 -0.196283 17 1 0 -0.930326 -0.582358 -0.359334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512333 0.000000 3 C 2.541321 1.408664 0.000000 4 C 3.827320 2.438192 1.398474 0.000000 5 C 4.333116 2.820788 2.423988 1.395308 0.000000 6 C 3.824187 2.436614 2.789761 2.410069 1.394020 7 C 2.534211 1.398924 2.408231 2.780195 2.416261 8 H 2.725893 2.147803 3.393962 3.867758 3.399653 9 H 4.686914 3.415366 3.876413 3.397875 2.155942 10 H 5.419492 3.907167 3.407297 2.154606 1.086397 11 H 4.692407 3.418059 2.152383 1.086859 2.156768 12 C 2.938951 2.522778 1.503000 2.503225 3.791358 13 O 3.660545 3.398160 2.405795 3.197320 4.512543 14 H 3.138096 2.990018 2.220475 3.189675 4.414406 15 H 1.096572 2.169716 2.869203 4.193128 4.846168 16 H 1.098297 2.173225 2.868853 4.187891 4.847604 17 H 1.093899 2.161697 3.446848 4.599512 4.834076 6 7 8 9 10 6 C 0.000000 7 C 1.395925 0.000000 8 H 2.153086 1.087573 0.000000 9 H 1.086691 2.153371 2.474733 0.000000 10 H 2.158580 3.404032 4.300472 2.491503 0.000000 11 H 3.397525 3.867019 4.954583 4.299997 2.484208 12 C 4.291357 3.791923 4.666740 5.377959 4.656532 13 O 5.100448 4.643763 5.497660 6.172831 5.290313 14 H 4.846457 4.265921 5.057147 5.910411 5.268688 15 H 4.466660 3.256574 3.478515 5.354266 5.913425 16 H 4.478495 3.274280 3.505942 5.369457 5.912751 17 H 4.025906 2.631808 2.363316 4.694531 5.900931 11 12 13 14 15 11 H 0.000000 12 C 2.692659 0.000000 13 O 3.150870 1.211996 0.000000 14 H 3.345269 1.114402 2.018169 0.000000 15 H 4.944290 2.939544 3.296996 3.317920 0.000000 16 H 4.934887 2.882818 3.714394 2.677689 1.763613 17 H 5.556613 4.020648 4.732897 4.180288 1.770477 16 17 16 H 0.000000 17 H 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6608038 1.4792832 0.9871859 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9720089822 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.024602 0.004663 0.006766 Rot= 0.999997 0.000339 0.001885 0.001723 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.876170019 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002972 -0.000110675 -0.000002347 2 6 -0.000129000 -0.000155003 -0.000068384 3 6 0.001503452 -0.004868107 0.002185374 4 6 -0.000415374 0.003137529 -0.000465940 5 6 0.000217746 0.000150361 0.000084737 6 6 -0.000039621 0.000003845 0.000052347 7 6 0.000115180 0.000048599 -0.000216162 8 1 -0.000024065 0.000008411 0.000022022 9 1 -0.000001032 -0.000031613 -0.000012236 10 1 -0.000024549 -0.000009350 0.000002243 11 1 0.000063700 -0.000028717 -0.000005455 12 6 -0.003316129 0.001711773 -0.005002798 13 8 0.002109278 -0.000019000 0.003432686 14 1 0.000073043 0.000061924 0.000008283 15 1 -0.000007364 -0.000020729 0.000001634 16 1 -0.000072258 0.000112123 -0.000015612 17 1 -0.000055979 0.000008628 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002798 RMS 0.001374818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004374509 RMS 0.000660546 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-04 DEPred=-4.85D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.2194D+00 6.7745D-01 Trust test= 9.46D-01 RLast= 2.26D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.01036 0.01729 0.01967 0.02017 Eigenvalues --- 0.02188 0.02324 0.02409 0.02598 0.02817 Eigenvalues --- 0.04273 0.06072 0.06535 0.11691 0.12992 Eigenvalues --- 0.13339 0.13780 0.14914 0.15271 0.15573 Eigenvalues --- 0.15855 0.16205 0.20073 0.21048 0.21983 Eigenvalues --- 0.22211 0.22732 0.30175 0.31606 0.31960 Eigenvalues --- 0.32601 0.33514 0.34015 0.34358 0.35178 Eigenvalues --- 0.35223 0.35308 0.35633 0.42253 0.43291 Eigenvalues --- 0.46677 0.48048 0.48701 0.878411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.63447479D-06 EMin= 6.52815283D-04 Quartic linear search produced a step of -0.01521. Iteration 1 RMS(Cart)= 0.00207576 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85789 0.00001 -0.00000 -0.00010 -0.00010 2.85780 R2 2.07222 -0.00002 -0.00001 -0.00004 -0.00004 2.07218 R3 2.07548 -0.00013 -0.00001 -0.00029 -0.00030 2.07518 R4 2.06717 0.00005 0.00000 0.00009 0.00009 2.06726 R5 2.66199 0.00024 -0.00001 0.00042 0.00041 2.66240 R6 2.64358 -0.00010 0.00000 -0.00015 -0.00015 2.64344 R7 2.64273 0.00002 -0.00001 0.00024 0.00024 2.64297 R8 2.84026 -0.00034 0.00003 -0.00128 -0.00125 2.83901 R9 2.63675 -0.00015 0.00000 -0.00035 -0.00035 2.63640 R10 2.05387 0.00005 0.00001 0.00014 0.00015 2.05402 R11 2.63432 0.00008 0.00000 0.00017 0.00017 2.63449 R12 2.05299 0.00000 0.00000 -0.00002 -0.00002 2.05297 R13 2.63792 0.00014 0.00000 0.00019 0.00019 2.63811 R14 2.05355 -0.00000 -0.00000 -0.00001 -0.00001 2.05353 R15 2.05521 0.00001 0.00000 0.00003 0.00003 2.05524 R16 2.29034 0.00033 0.00000 0.00041 0.00042 2.29076 R17 2.10591 -0.00003 0.00000 -0.00009 -0.00009 2.10583 A1 1.94684 0.00000 -0.00002 -0.00007 -0.00010 1.94674 A2 1.94993 0.00007 0.00001 0.00049 0.00049 1.95042 A3 1.93843 -0.00005 -0.00000 -0.00036 -0.00036 1.93807 A4 1.86636 -0.00003 0.00000 -0.00018 -0.00017 1.86618 A5 1.88239 0.00000 0.00001 -0.00000 0.00001 1.88240 A6 1.87622 -0.00000 0.00000 0.00012 0.00013 1.87635 A7 2.10976 0.00031 0.00002 0.00106 0.00108 2.11084 A8 2.11152 -0.00017 0.00000 -0.00068 -0.00068 2.11085 A9 2.06178 -0.00014 -0.00002 -0.00041 -0.00043 2.06135 A10 2.10461 0.00006 0.00002 -0.00018 -0.00016 2.10445 A11 2.09544 0.00028 0.00004 0.00204 0.00209 2.09753 A12 2.08058 -0.00026 -0.00002 -0.00182 -0.00183 2.07875 A13 2.10086 0.00007 -0.00000 0.00060 0.00060 2.10146 A14 2.08523 -0.00008 0.00002 -0.00072 -0.00070 2.08454 A15 2.09706 0.00000 -0.00002 0.00012 0.00010 2.09716 A16 2.08645 -0.00009 -0.00001 -0.00051 -0.00051 2.08594 A17 2.09414 0.00007 0.00000 0.00039 0.00039 2.09453 A18 2.10260 0.00002 0.00000 0.00012 0.00012 2.10272 A19 2.09454 0.00006 -0.00000 0.00010 0.00010 2.09463 A20 2.09784 -0.00001 0.00000 0.00016 0.00016 2.09800 A21 2.09081 -0.00005 -0.00000 -0.00025 -0.00026 2.09055 A22 2.11782 0.00005 0.00001 0.00037 0.00038 2.11821 A23 2.07621 0.00001 -0.00000 0.00002 0.00001 2.07622 A24 2.08915 -0.00006 -0.00001 -0.00039 -0.00040 2.08875 A25 2.17172 0.00026 -0.00004 0.00072 0.00070 2.17242 A26 2.01171 0.00001 0.00004 0.00027 0.00034 2.01205 A27 2.09933 -0.00016 -0.00003 -0.00100 -0.00100 2.09833 D1 -1.04920 -0.00002 0.00012 0.00033 0.00046 -1.04874 D2 2.07528 -0.00001 0.00018 -0.00120 -0.00102 2.07426 D3 1.03874 -0.00000 0.00011 0.00039 0.00051 1.03925 D4 -2.11997 0.00000 0.00017 -0.00115 -0.00097 -2.12094 D5 3.13349 0.00001 0.00012 0.00063 0.00075 3.13425 D6 -0.02522 0.00002 0.00018 -0.00090 -0.00073 -0.02594 D7 -3.12920 -0.00049 -0.00031 -0.00033 -0.00065 -3.12985 D8 -0.06501 0.00068 0.00058 0.00027 0.00085 -0.06416 D9 0.02903 -0.00050 -0.00037 0.00116 0.00079 0.02982 D10 3.09322 0.00067 0.00053 0.00177 0.00229 3.09551 D11 3.13659 0.00018 0.00016 0.00086 0.00101 3.13760 D12 -0.00165 0.00011 0.00009 0.00099 0.00107 -0.00058 D13 -0.02166 0.00019 0.00021 -0.00062 -0.00041 -0.02207 D14 3.12328 0.00012 0.00014 -0.00049 -0.00035 3.12293 D15 -0.01958 0.00051 0.00030 -0.00129 -0.00099 -0.02057 D16 3.13072 0.00045 0.00026 -0.00094 -0.00069 3.13003 D17 -3.08442 -0.00068 -0.00059 -0.00206 -0.00265 -3.08707 D18 0.06588 -0.00073 -0.00063 -0.00171 -0.00234 0.06354 D19 1.85658 0.00321 -0.00088 -0.00066 -0.00155 1.85503 D20 -1.25344 -0.00062 -0.00251 -0.00044 -0.00295 -1.25639 D21 -1.36135 0.00437 -0.00000 0.00000 -0.00000 -1.36136 D22 1.81181 0.00055 -0.00163 0.00023 -0.00140 1.81041 D23 0.00189 -0.00019 -0.00006 0.00083 0.00076 0.00265 D24 -3.13824 -0.00014 -0.00004 0.00013 0.00010 -3.13815 D25 3.13472 -0.00014 -0.00002 0.00047 0.00045 3.13517 D26 -0.00541 -0.00008 0.00001 -0.00022 -0.00022 -0.00563 D27 0.00561 -0.00012 -0.00010 -0.00027 -0.00037 0.00524 D28 -3.13816 0.00002 -0.00002 -0.00060 -0.00062 -3.13878 D29 -3.13745 -0.00017 -0.00012 0.00042 0.00030 -3.13715 D30 0.00196 -0.00003 -0.00005 0.00010 0.00005 0.00201 D31 0.00458 0.00012 0.00002 0.00018 0.00020 0.00478 D32 -3.14038 0.00019 0.00009 0.00005 0.00014 -3.14024 D33 -3.13484 -0.00002 -0.00006 0.00051 0.00046 -3.13439 D34 0.00337 0.00005 0.00001 0.00038 0.00039 0.00377 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.007846 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-1.922898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061498 -0.374412 0.047345 2 6 0 -0.001138 -0.130869 1.538572 3 6 0 1.166029 0.148242 2.276653 4 6 0 1.101119 0.358443 3.657841 5 6 0 -0.125562 0.318792 4.321202 6 6 0 -1.289753 0.064473 3.597647 7 6 0 -1.222252 -0.154487 2.220552 8 1 0 -2.134042 -0.351150 1.661256 9 1 0 -2.251525 0.033643 4.102547 10 1 0 -0.168893 0.486157 5.393745 11 1 0 2.014582 0.561771 4.210721 12 6 0 2.508724 0.127017 1.603053 13 8 0 3.154467 1.115606 1.328871 14 1 0 2.887650 -0.884417 1.328821 15 1 0 0.467675 0.493559 -0.485634 16 1 0 0.704312 -1.230108 -0.198587 17 1 0 -0.932760 -0.582260 -0.358822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512281 0.000000 3 C 2.542237 1.408881 0.000000 4 C 3.827998 2.438380 1.398598 0.000000 5 C 4.333748 2.821472 2.424350 1.395122 0.000000 6 C 3.824021 2.436899 2.789786 2.409628 1.394112 7 C 2.533615 1.398848 2.408044 2.779739 2.416495 8 H 2.725003 2.147756 3.393902 3.867316 3.399724 9 H 4.686282 3.415446 3.876428 3.397570 2.156117 10 H 5.420115 3.907841 3.407706 2.154670 1.086387 11 H 4.693045 3.418078 2.152131 1.086938 2.156725 12 C 2.942885 2.523899 1.502337 2.501412 3.790062 13 O 3.664550 3.399340 2.405820 3.195878 4.510825 14 H 3.144746 2.992813 2.220080 3.187590 4.413786 15 H 1.096550 2.169586 2.870047 4.193792 4.846456 16 H 1.098138 2.173409 2.870513 4.189628 4.849357 17 H 1.093948 2.161430 3.447358 4.599475 4.833848 6 7 8 9 10 6 C 0.000000 7 C 1.396026 0.000000 8 H 2.152946 1.087589 0.000000 9 H 1.086683 2.153300 2.474220 0.000000 10 H 2.158729 3.404283 4.300507 2.491850 0.000000 11 H 3.397322 3.866638 4.954218 4.300034 2.484518 12 C 4.290774 3.792193 4.667687 5.377375 4.654885 13 O 5.099344 4.643694 5.498198 6.171602 5.288112 14 H 4.847542 4.268405 5.060858 5.911642 5.267308 15 H 4.466077 3.255650 3.477298 5.353221 5.913744 16 H 4.479244 3.274270 3.505401 5.369710 5.914577 17 H 4.024842 2.630583 2.361611 4.692791 5.900596 11 12 13 14 15 11 H 0.000000 12 C 2.689446 0.000000 13 O 3.148194 1.212217 0.000000 14 H 3.340517 1.114355 2.017743 0.000000 15 H 4.945030 2.943271 3.301245 3.323754 0.000000 16 H 4.936561 2.888528 3.720048 2.686902 1.763354 17 H 5.556650 4.024405 4.736717 4.187478 1.770505 16 17 16 H 0.000000 17 H 1.767876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6575780 1.4799399 0.9871398 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9511656684 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.001016 0.000288 0.000045 Rot= 1.000000 -0.000051 0.000091 -0.000074 Ang= -0.01 deg. 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) = -384.876171962 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026337 -0.000043114 -0.000001566 2 6 0.000020453 -0.000008931 0.000001329 3 6 0.001141678 -0.004709910 0.002379110 4 6 -0.000227220 0.003192520 -0.000509281 5 6 0.000023044 0.000009898 0.000008778 6 6 -0.000001981 0.000003266 0.000019848 7 6 0.000025142 0.000000174 -0.000047496 8 1 -0.000004818 0.000003939 0.000013062 9 1 -0.000001888 -0.000003953 -0.000000265 10 1 -0.000012967 -0.000001662 -0.000000800 11 1 0.000002775 -0.000002030 -0.000002804 12 6 -0.002777464 0.001678070 -0.005367522 13 8 0.001799791 -0.000161297 0.003536942 14 1 0.000018801 0.000004082 -0.000014897 15 1 -0.000006761 0.000003745 -0.000009640 16 1 -0.000012810 0.000025827 -0.000000243 17 1 -0.000012111 0.000009376 -0.000004555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005367522 RMS 0.001363208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004319729 RMS 0.000644621 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 48 out of 61 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 DE= -1.94D-06 DEPred=-1.92D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-03 DXNew= 1.2194D+00 2.2759D-02 Trust test= 1.01D+00 RLast= 7.59D-03 DXMaxT set to 7.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00065 0.01051 0.01731 0.01958 0.02018 Eigenvalues --- 0.02180 0.02324 0.02397 0.02597 0.02810 Eigenvalues --- 0.04312 0.06061 0.06536 0.11691 0.12960 Eigenvalues --- 0.13622 0.14030 0.14703 0.15184 0.15533 Eigenvalues --- 0.15892 0.16666 0.20066 0.21049 0.21533 Eigenvalues --- 0.22014 0.22582 0.30060 0.31496 0.31777 Eigenvalues --- 0.32598 0.33331 0.33988 0.34178 0.35185 Eigenvalues --- 0.35222 0.35306 0.35603 0.42257 0.43375 Eigenvalues --- 0.46861 0.47893 0.48566 0.875371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15902963D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04258 -0.04258 Iteration 1 RMS(Cart)= 0.00065055 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 0.00002 -0.00000 0.00005 0.00005 2.85784 R2 2.07218 0.00000 -0.00000 0.00003 0.00003 2.07221 R3 2.07518 -0.00003 -0.00001 -0.00008 -0.00010 2.07508 R4 2.06726 0.00001 0.00000 0.00002 0.00003 2.06729 R5 2.66240 -0.00002 0.00002 -0.00000 0.00002 2.66242 R6 2.64344 -0.00002 -0.00001 -0.00004 -0.00004 2.64340 R7 2.64297 -0.00003 0.00001 -0.00005 -0.00004 2.64293 R8 2.83901 -0.00005 -0.00005 -0.00016 -0.00021 2.83880 R9 2.63640 -0.00001 -0.00001 0.00000 -0.00001 2.63639 R10 2.05402 0.00000 0.00001 -0.00001 -0.00000 2.05401 R11 2.63449 0.00002 0.00001 -0.00001 -0.00000 2.63449 R12 2.05297 -0.00000 -0.00000 0.00000 0.00000 2.05297 R13 2.63811 0.00004 0.00001 0.00005 0.00006 2.63817 R14 2.05353 0.00000 -0.00000 0.00000 0.00000 2.05354 R15 2.05524 -0.00000 0.00000 -0.00001 -0.00001 2.05524 R16 2.29076 0.00003 0.00002 0.00004 0.00006 2.29081 R17 2.10583 0.00001 -0.00000 0.00001 0.00001 2.10584 A1 1.94674 0.00001 -0.00000 0.00001 0.00000 1.94674 A2 1.95042 0.00001 0.00002 0.00013 0.00015 1.95057 A3 1.93807 -0.00001 -0.00002 -0.00008 -0.00010 1.93797 A4 1.86618 -0.00001 -0.00001 -0.00005 -0.00006 1.86613 A5 1.88240 -0.00001 0.00000 -0.00010 -0.00010 1.88230 A6 1.87635 0.00000 0.00001 0.00010 0.00010 1.87646 A7 2.11084 0.00005 0.00005 0.00011 0.00015 2.11099 A8 2.11085 0.00000 -0.00003 -0.00007 -0.00010 2.11075 A9 2.06135 -0.00005 -0.00002 -0.00004 -0.00005 2.06130 A10 2.10445 0.00009 -0.00001 0.00005 0.00004 2.10449 A11 2.09753 -0.00005 0.00009 -0.00038 -0.00029 2.09725 A12 2.07875 0.00003 -0.00008 0.00032 0.00024 2.07899 A13 2.10146 -0.00003 0.00003 -0.00000 0.00002 2.10148 A14 2.08454 0.00001 -0.00003 -0.00002 -0.00005 2.08448 A15 2.09716 0.00002 0.00000 0.00002 0.00003 2.09719 A16 2.08594 -0.00002 -0.00002 -0.00003 -0.00005 2.08589 A17 2.09453 0.00002 0.00002 0.00009 0.00011 2.09464 A18 2.10272 -0.00000 0.00001 -0.00006 -0.00005 2.10266 A19 2.09463 0.00002 0.00000 0.00002 0.00002 2.09465 A20 2.09800 -0.00001 0.00001 -0.00001 -0.00001 2.09799 A21 2.09055 -0.00001 -0.00001 -0.00000 -0.00002 2.09054 A22 2.11821 0.00000 0.00002 -0.00000 0.00001 2.11822 A23 2.07622 0.00001 0.00000 0.00010 0.00010 2.07632 A24 2.08875 -0.00002 -0.00002 -0.00010 -0.00012 2.08863 A25 2.17242 0.00003 0.00003 -0.00003 0.00000 2.17242 A26 2.01205 0.00006 0.00001 0.00015 0.00017 2.01221 A27 2.09833 0.00001 -0.00004 -0.00013 -0.00017 2.09815 D1 -1.04874 -0.00003 0.00002 -0.00170 -0.00168 -1.05042 D2 2.07426 0.00001 -0.00004 -0.00187 -0.00191 2.07235 D3 1.03925 -0.00002 0.00002 -0.00168 -0.00165 1.03759 D4 -2.12094 0.00002 -0.00004 -0.00184 -0.00188 -2.12282 D5 3.13425 -0.00001 0.00003 -0.00152 -0.00149 3.13276 D6 -0.02594 0.00003 -0.00003 -0.00169 -0.00172 -0.02766 D7 -3.12985 -0.00048 -0.00003 -0.00002 -0.00005 -3.12990 D8 -0.06416 0.00067 0.00004 -0.00017 -0.00013 -0.06430 D9 0.02982 -0.00052 0.00003 0.00014 0.00017 0.02999 D10 3.09551 0.00063 0.00010 -0.00001 0.00009 3.09560 D11 3.13760 0.00016 0.00004 0.00009 0.00013 3.13773 D12 -0.00058 0.00009 0.00005 0.00013 0.00018 -0.00040 D13 -0.02207 0.00020 -0.00002 -0.00007 -0.00009 -0.02216 D14 3.12293 0.00013 -0.00001 -0.00003 -0.00004 3.12289 D15 -0.02057 0.00053 -0.00004 -0.00013 -0.00018 -0.02075 D16 3.13003 0.00046 -0.00003 -0.00011 -0.00014 3.12989 D17 -3.08707 -0.00060 -0.00011 0.00004 -0.00007 -3.08714 D18 0.06354 -0.00068 -0.00010 0.00006 -0.00004 0.06350 D19 1.85503 0.00318 -0.00007 0.00016 0.00009 1.85512 D20 -1.25639 -0.00056 -0.00013 0.00044 0.00031 -1.25608 D21 -1.36136 0.00432 -0.00000 0.00000 0.00000 -1.36136 D22 1.81041 0.00058 -0.00006 0.00029 0.00023 1.81063 D23 0.00265 -0.00021 0.00003 0.00006 0.00009 0.00275 D24 -3.13815 -0.00014 0.00000 0.00002 0.00002 -3.13812 D25 3.13517 -0.00014 0.00002 0.00004 0.00006 3.13523 D26 -0.00563 -0.00007 -0.00001 -0.00000 -0.00001 -0.00564 D27 0.00524 -0.00011 -0.00002 0.00000 -0.00001 0.00523 D28 -3.13878 0.00004 -0.00003 -0.00006 -0.00009 -3.13887 D29 -3.13715 -0.00018 0.00001 0.00005 0.00006 -3.13709 D30 0.00201 -0.00003 0.00000 -0.00002 -0.00002 0.00200 D31 0.00478 0.00011 0.00001 0.00000 0.00001 0.00480 D32 -3.14024 0.00018 0.00001 -0.00004 -0.00003 -3.14028 D33 -3.13439 -0.00003 0.00002 0.00007 0.00009 -3.13430 D34 0.00377 0.00004 0.00002 0.00003 0.00004 0.00381 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-4.193781D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061583 -0.374411 0.047354 2 6 0 -0.000975 -0.130933 1.538619 3 6 0 1.166122 0.148156 2.276836 4 6 0 1.101127 0.358329 3.658002 5 6 0 -0.125601 0.318895 4.321275 6 6 0 -1.289737 0.064696 3.597594 7 6 0 -1.222131 -0.154339 2.220485 8 1 0 -2.133955 -0.350927 1.661225 9 1 0 -2.251563 0.033942 4.102401 10 1 0 -0.169090 0.486249 5.393814 11 1 0 2.014603 0.561499 4.210919 12 6 0 2.508610 0.126737 1.603078 13 8 0 3.154476 1.115255 1.328797 14 1 0 2.887398 -0.884662 1.328504 15 1 0 0.466155 0.494231 -0.485784 16 1 0 0.705651 -1.229002 -0.198910 17 1 0 -0.932543 -0.583714 -0.358427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512305 0.000000 3 C 2.542375 1.408890 0.000000 4 C 3.828099 2.438399 1.398577 0.000000 5 C 4.333834 2.821533 2.424341 1.395115 0.000000 6 C 3.824014 2.436915 2.789733 2.409584 1.394110 7 C 2.533546 1.398825 2.407993 2.779714 2.416536 8 H 2.724980 2.147797 3.393902 3.867288 3.399708 9 H 4.686235 3.415451 3.876377 3.397535 2.156112 10 H 5.420201 3.907902 3.407733 2.154728 1.086387 11 H 4.693132 3.418070 2.152080 1.086938 2.156735 12 C 2.942680 2.523602 1.502226 2.501471 3.790064 13 O 3.664313 3.399100 2.405745 3.195994 4.510877 14 H 3.144349 2.992483 2.220099 3.187845 4.413999 15 H 1.096564 2.169620 2.870852 4.194356 4.846518 16 H 1.098087 2.173496 2.870177 4.189486 4.849643 17 H 1.093962 2.161391 3.447410 4.599452 4.833784 6 7 8 9 10 6 C 0.000000 7 C 1.396057 0.000000 8 H 2.152899 1.087585 0.000000 9 H 1.086686 2.153320 2.474126 0.000000 10 H 2.158694 3.404300 4.300439 2.491791 0.000000 11 H 3.397299 3.866613 4.954189 4.300031 2.484636 12 C 4.290615 3.791916 4.667435 5.377218 4.654998 13 O 5.099229 4.643454 5.497972 6.171496 5.288298 14 H 4.847525 4.268164 5.060589 5.911620 5.267661 15 H 4.465605 3.254973 3.476278 5.352504 5.913820 16 H 4.479807 3.274862 3.506349 5.370421 5.914881 17 H 4.024689 2.630401 2.361476 4.692579 5.900504 11 12 13 14 15 11 H 0.000000 12 C 2.689590 0.000000 13 O 3.148425 1.212246 0.000000 14 H 3.340878 1.114360 2.017672 0.000000 15 H 4.945829 2.944489 3.302339 3.324966 0.000000 16 H 4.936176 2.887187 3.718356 2.685439 1.763288 17 H 5.556626 4.024149 4.736765 4.186675 1.770464 16 17 16 H 0.000000 17 H 1.767915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6576220 1.4799930 0.9871703 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.9545413998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000080 -0.000086 0.000033 Rot= 1.000000 0.000010 0.000006 0.000036 Ang= 0.00 deg. 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) = -384.876172006 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006583 -0.000005702 0.000005091 2 6 0.000002812 -0.000000110 -0.000003713 3 6 0.001104478 -0.004743338 0.002352109 4 6 -0.000206315 0.003207538 -0.000497873 5 6 0.000007244 0.000000579 0.000000602 6 6 -0.000001905 -0.000000158 0.000001765 7 6 0.000001849 -0.000001160 -0.000002829 8 1 -0.000001062 0.000001437 0.000003139 9 1 -0.000001296 -0.000001125 -0.000002214 10 1 -0.000002961 -0.000000837 -0.000001702 11 1 0.000001798 -0.000000001 -0.000000232 12 6 -0.002688901 0.001715168 -0.005401122 13 8 0.001782064 -0.000178226 0.003552922 14 1 0.000001976 -0.000001088 -0.000001677 15 1 -0.000002976 0.000003237 -0.000001509 16 1 -0.000002623 0.000001012 0.000000554 17 1 -0.000000764 0.000002774 -0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401122 RMS 0.001364863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327443 RMS 0.000645646 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 48 out of 61 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= -4.39D-08 DEPred=-4.19D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.33D-03 DXMaxT set to 7.25D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00070 0.01050 0.01731 0.01960 0.02018 Eigenvalues --- 0.02175 0.02326 0.02390 0.02595 0.02806 Eigenvalues --- 0.04303 0.06013 0.06469 0.11679 0.12746 Eigenvalues --- 0.13625 0.14047 0.14251 0.15193 0.15543 Eigenvalues --- 0.15858 0.16312 0.20042 0.21049 0.21356 Eigenvalues --- 0.22002 0.22561 0.30144 0.31561 0.31925 Eigenvalues --- 0.32606 0.33200 0.34004 0.34165 0.35178 Eigenvalues --- 0.35223 0.35318 0.35577 0.42254 0.43399 Eigenvalues --- 0.46874 0.47913 0.48508 0.875681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.35290443D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81975 0.17988 0.00037 Iteration 1 RMS(Cart)= 0.00012349 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00000 -0.00001 0.00000 -0.00000 2.85784 R2 2.07221 0.00000 -0.00000 0.00001 0.00000 2.07221 R3 2.07508 -0.00000 0.00002 -0.00002 -0.00001 2.07508 R4 2.06729 0.00000 -0.00000 0.00001 0.00001 2.06729 R5 2.66242 -0.00002 -0.00000 0.00001 0.00000 2.66242 R6 2.64340 0.00000 0.00001 -0.00001 0.00000 2.64340 R7 2.64293 -0.00002 0.00001 -0.00001 -0.00000 2.64292 R8 2.83880 -0.00000 0.00004 -0.00004 -0.00001 2.83879 R9 2.63639 -0.00000 0.00000 -0.00001 -0.00001 2.63638 R10 2.05401 0.00000 0.00000 0.00000 0.00000 2.05402 R11 2.63449 0.00002 0.00000 0.00000 0.00000 2.63449 R12 2.05297 -0.00000 -0.00000 -0.00000 -0.00000 2.05297 R13 2.63817 0.00002 -0.00001 0.00001 -0.00000 2.63816 R14 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 R15 2.05524 -0.00000 0.00000 -0.00000 -0.00000 2.05524 R16 2.29081 0.00000 -0.00001 0.00001 0.00000 2.29081 R17 2.10584 0.00000 -0.00000 0.00001 0.00001 2.10584 A1 1.94674 -0.00000 -0.00000 0.00001 0.00001 1.94675 A2 1.95057 0.00000 -0.00003 0.00003 0.00001 1.95057 A3 1.93797 0.00000 0.00002 -0.00002 0.00000 1.93797 A4 1.86613 0.00000 0.00001 0.00002 0.00003 1.86616 A5 1.88230 -0.00000 0.00002 -0.00006 -0.00004 1.88226 A6 1.87646 -0.00000 -0.00002 0.00001 -0.00001 1.87645 A7 2.11099 0.00002 -0.00003 0.00004 0.00001 2.11101 A8 2.11075 0.00002 0.00002 -0.00002 -0.00000 2.11074 A9 2.06130 -0.00004 0.00001 -0.00002 -0.00001 2.06129 A10 2.10449 0.00008 -0.00001 0.00001 0.00000 2.10450 A11 2.09725 -0.00001 0.00005 -0.00008 -0.00003 2.09721 A12 2.07899 0.00000 -0.00004 0.00007 0.00003 2.07901 A13 2.10148 -0.00004 -0.00000 0.00001 0.00001 2.10148 A14 2.08448 0.00002 0.00001 -0.00002 -0.00001 2.08447 A15 2.09719 0.00002 -0.00000 0.00001 0.00001 2.09719 A16 2.08589 -0.00000 0.00001 -0.00001 -0.00000 2.08588 A17 2.09464 0.00000 -0.00002 0.00004 0.00002 2.09466 A18 2.10266 -0.00000 0.00001 -0.00003 -0.00002 2.10264 A19 2.09465 0.00001 -0.00000 0.00000 -0.00000 2.09465 A20 2.09799 -0.00000 0.00000 0.00002 0.00002 2.09801 A21 2.09054 -0.00001 0.00000 -0.00002 -0.00002 2.09052 A22 2.11822 -0.00000 -0.00000 0.00001 0.00001 2.11823 A23 2.07632 0.00000 -0.00002 0.00004 0.00003 2.07635 A24 2.08863 -0.00000 0.00002 -0.00005 -0.00003 2.08860 A25 2.17242 0.00003 -0.00000 0.00001 0.00001 2.17243 A26 2.01221 0.00003 -0.00003 0.00004 0.00001 2.01222 A27 2.09815 0.00003 0.00003 -0.00005 -0.00002 2.09813 D1 -1.05042 -0.00002 0.00030 -0.00001 0.00029 -1.05013 D2 2.07235 0.00002 0.00034 -0.00004 0.00030 2.07265 D3 1.03759 -0.00002 0.00030 0.00004 0.00034 1.03794 D4 -2.12282 0.00002 0.00034 0.00002 0.00036 -2.12247 D5 3.13276 -0.00002 0.00027 0.00007 0.00034 3.13310 D6 -0.02766 0.00002 0.00031 0.00005 0.00036 -0.02731 D7 -3.12990 -0.00048 0.00001 0.00002 0.00003 -3.12987 D8 -0.06430 0.00067 0.00002 0.00000 0.00002 -0.06427 D9 0.02999 -0.00052 -0.00003 0.00005 0.00002 0.03001 D10 3.09560 0.00063 -0.00002 0.00003 0.00001 3.09561 D11 3.13773 0.00016 -0.00002 0.00000 -0.00002 3.13771 D12 -0.00040 0.00009 -0.00003 -0.00001 -0.00004 -0.00045 D13 -0.02216 0.00020 0.00002 -0.00003 -0.00001 -0.02217 D14 3.12289 0.00013 0.00001 -0.00004 -0.00003 3.12286 D15 -0.02075 0.00054 0.00003 -0.00005 -0.00002 -0.02076 D16 3.12989 0.00047 0.00003 -0.00002 0.00000 3.12989 D17 -3.08714 -0.00061 0.00001 -0.00002 -0.00000 -3.08715 D18 0.06350 -0.00068 0.00001 0.00000 0.00001 0.06351 D19 1.85512 0.00319 -0.00002 0.00003 0.00001 1.85513 D20 -1.25608 -0.00057 -0.00006 0.00009 0.00004 -1.25604 D21 -1.36136 0.00433 -0.00000 0.00000 0.00000 -1.36136 D22 1.81063 0.00057 -0.00004 0.00007 0.00003 1.81066 D23 0.00275 -0.00022 -0.00002 0.00002 0.00001 0.00275 D24 -3.13812 -0.00014 -0.00000 0.00002 0.00002 -3.13811 D25 3.13523 -0.00014 -0.00001 -0.00000 -0.00001 3.13522 D26 -0.00564 -0.00007 0.00000 -0.00000 -0.00000 -0.00564 D27 0.00523 -0.00011 0.00000 -0.00000 0.00000 0.00523 D28 -3.13887 0.00004 0.00002 -0.00001 0.00001 -3.13887 D29 -3.13709 -0.00018 -0.00001 0.00000 -0.00001 -3.13710 D30 0.00200 -0.00003 0.00000 -0.00001 -0.00001 0.00199 D31 0.00480 0.00011 -0.00000 0.00000 -0.00000 0.00480 D32 -3.14028 0.00018 0.00001 0.00001 0.00002 -3.14026 D33 -3.13430 -0.00003 -0.00002 0.00001 -0.00000 -3.13430 D34 0.00381 0.00004 -0.00001 0.00002 0.00002 0.00383 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.329532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3986 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3941 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2122 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1144 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.5401 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7592 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0375 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9212 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.848 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9511 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9368 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1036 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5786 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 120.1633 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.1171 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4059 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.4322 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1599 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5124 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0139 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4737 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0148 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2061 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7789 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3651 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9646 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6699 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.4706 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.2914 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.2152 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -60.1848 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.7366 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.4497 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.6288 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.4937 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.5849 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.3302 -DE/DX = -0.0005 ! ! D8 D(1,2,3,12) -3.6839 -DE/DX = 0.0007 ! ! D9 D(7,2,3,4) 1.7185 -DE/DX = -0.0005 ! ! D10 D(7,2,3,12) 177.3649 -DE/DX = 0.0006 ! ! D11 D(1,2,7,6) 179.7789 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -0.023 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.2697 -DE/DX = 0.0002 ! ! D14 D(3,2,7,8) 178.9284 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -1.1888 -DE/DX = 0.0005 ! ! D16 D(2,3,4,11) 179.3294 -DE/DX = 0.0005 ! ! D17 D(12,3,4,5) -176.8802 -DE/DX = -0.0006 ! ! D18 D(12,3,4,11) 3.638 -DE/DX = -0.0007 ! ! D19 D(2,3,12,13) 106.2904 -DE/DX = 0.0032 ! ! D20 D(2,3,12,14) -71.9681 -DE/DX = -0.0006 ! ! D21 D(4,3,12,13) -77.9999 -DE/DX = 0.0043 ! ! D22 D(4,3,12,14) 103.7416 -DE/DX = 0.0006 ! ! D23 D(3,4,5,6) 0.1574 -DE/DX = -0.0002 ! ! D24 D(3,4,5,10) -179.8013 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.6354 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.3233 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.2995 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.8441 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.742 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.1144 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.2749 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.9246 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.5821 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01034907 RMS(Int)= 0.00772432 Iteration 2 RMS(Cart)= 0.00020603 RMS(Int)= 0.00772108 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00772108 Iteration 1 RMS(Cart)= 0.00435792 RMS(Int)= 0.00327479 Iteration 2 RMS(Cart)= 0.00184394 RMS(Int)= 0.00365275 Iteration 3 RMS(Cart)= 0.00078145 RMS(Int)= 0.00400460 Iteration 4 RMS(Cart)= 0.00033142 RMS(Int)= 0.00417913 Iteration 5 RMS(Cart)= 0.00014060 RMS(Int)= 0.00425706 Iteration 6 RMS(Cart)= 0.00005966 RMS(Int)= 0.00429077 Iteration 7 RMS(Cart)= 0.00002531 RMS(Int)= 0.00430519 Iteration 8 RMS(Cart)= 0.00001074 RMS(Int)= 0.00431133 Iteration 9 RMS(Cart)= 0.00000456 RMS(Int)= 0.00431394 Iteration 10 RMS(Cart)= 0.00000193 RMS(Int)= 0.00431505 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00431552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054294 -0.378947 0.043938 2 6 0 -0.004354 -0.137188 1.535641 3 6 0 1.164815 0.136387 2.272312 4 6 0 1.103001 0.358929 3.651519 5 6 0 -0.122278 0.322067 4.317614 6 6 0 -1.287986 0.064262 3.597410 7 6 0 -1.223905 -0.157860 2.220459 8 1 0 -2.137460 -0.353086 1.663554 9 1 0 -2.248791 0.036323 4.104323 10 1 0 -0.163761 0.495771 5.389221 11 1 0 2.017419 0.567965 4.200687 12 6 0 2.504126 0.131331 1.591932 13 8 0 3.178505 1.120090 1.397926 14 1 0 2.892279 -0.875321 1.312993 15 1 0 0.460987 0.488893 -0.488895 16 1 0 0.694663 -1.235611 -0.204742 17 1 0 -0.941425 -0.584006 -0.360111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512304 0.000000 3 C 2.542534 1.408717 0.000000 4 C 3.828692 2.439120 1.398412 0.000000 5 C 4.334386 2.822091 2.423705 1.395117 0.000000 6 C 3.824305 2.437045 2.788785 2.409684 1.394286 7 C 2.533755 1.398824 2.407333 2.780197 2.417017 8 H 2.725364 2.147816 3.393404 3.867759 3.400122 9 H 4.686510 3.415514 3.875433 3.397590 2.156201 10 H 5.420768 3.908469 3.407256 2.154768 1.086386 11 H 4.693513 3.418666 2.152167 1.086942 2.156952 12 C 2.942507 2.523439 1.502231 2.501369 3.789950 13 O 3.720361 3.424953 2.405653 3.156859 4.478458 14 H 3.148182 2.997481 2.219905 3.192740 4.421430 15 H 1.096566 2.169623 2.871219 4.191908 4.844642 16 H 1.098084 2.173497 2.870404 4.192856 4.852366 17 H 1.093966 2.161394 3.447444 4.600215 4.834572 6 7 8 9 10 6 C 0.000000 7 C 1.396223 0.000000 8 H 2.153041 1.087584 0.000000 9 H 1.086686 2.153379 2.474144 0.000000 10 H 2.158858 3.404731 4.300772 2.491868 0.000000 11 H 3.397553 3.867080 4.954634 4.300288 2.485030 12 C 4.290287 3.791687 4.667345 5.376928 4.655088 13 O 5.089405 4.657352 5.522706 6.160736 5.243182 14 H 4.855512 4.275654 5.068915 5.920576 5.275880 15 H 4.465099 3.255418 3.477627 5.352137 5.911227 16 H 4.480729 3.274760 3.505753 5.371199 5.918361 17 H 4.025212 2.630730 2.362000 4.693100 5.901314 11 12 13 14 15 11 H 0.000000 12 C 2.689448 0.000000 13 O 3.083574 1.212464 0.000000 14 H 3.344732 1.114368 2.017623 0.000000 15 H 4.941751 2.938045 3.367997 3.319496 0.000000 16 H 4.940685 2.893220 3.779860 2.694966 1.763310 17 H 5.557218 4.024178 4.792542 4.193021 1.770440 16 17 16 H 0.000000 17 H 1.767912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6329596 1.4876430 0.9861860 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8886654556 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.018891 0.009774 0.004487 Rot= 0.999997 -0.001224 0.001894 0.000521 Ang= -0.27 deg. 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) = -384.876673553 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084099 -0.000100799 0.000102625 2 6 -0.000420486 -0.000872544 0.000816742 3 6 0.000088973 -0.002406982 -0.001556523 4 6 0.000102350 0.003001792 -0.000241199 5 6 0.000025533 -0.000226224 -0.000185003 6 6 0.000052717 0.000127945 -0.000117801 7 6 -0.000148986 -0.000103168 -0.000100152 8 1 -0.000056166 0.000023887 0.000041166 9 1 -0.000000561 -0.000020538 0.000000560 10 1 0.000019701 -0.000028598 -0.000011338 11 1 0.000007882 -0.000013648 -0.000166924 12 6 0.001766853 0.000293541 0.003917804 13 8 0.000133006 -0.000098114 0.000971068 14 1 -0.001593527 0.000340757 -0.003395554 15 1 -0.000080746 0.000054116 -0.000075254 16 1 0.000005246 -0.000002735 0.000034331 17 1 0.000014112 0.000031314 -0.000034549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003917804 RMS 0.001018122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003873934 RMS 0.000644473 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00070 0.01046 0.01730 0.01959 0.02018 Eigenvalues --- 0.02174 0.02327 0.02390 0.02595 0.02806 Eigenvalues --- 0.04301 0.06013 0.06469 0.11679 0.12748 Eigenvalues --- 0.13624 0.14045 0.14248 0.15200 0.15543 Eigenvalues --- 0.15857 0.16319 0.20041 0.21051 0.21359 Eigenvalues --- 0.22001 0.22562 0.30144 0.31565 0.31928 Eigenvalues --- 0.32607 0.33201 0.34004 0.34166 0.35178 Eigenvalues --- 0.35223 0.35319 0.35577 0.42257 0.43401 Eigenvalues --- 0.46875 0.47914 0.48509 0.875681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.44035997D-04 EMin= 6.95827505D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02724312 RMS(Int)= 0.00144070 Iteration 2 RMS(Cart)= 0.00137259 RMS(Int)= 0.00029113 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00029112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029112 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00002 0.00000 -0.00021 -0.00021 2.85763 R2 2.07221 0.00005 0.00000 0.00018 0.00018 2.07239 R3 2.07508 -0.00000 0.00000 -0.00018 -0.00018 2.07489 R4 2.06730 -0.00001 0.00000 0.00009 0.00009 2.06739 R5 2.66209 0.00027 0.00000 0.00149 0.00152 2.66361 R6 2.64339 -0.00001 0.00000 -0.00026 -0.00027 2.64313 R7 2.64262 -0.00012 0.00000 0.00109 0.00113 2.64375 R8 2.83880 -0.00040 0.00000 -0.00446 -0.00446 2.83434 R9 2.63639 -0.00007 0.00000 -0.00077 -0.00076 2.63562 R10 2.05402 -0.00008 0.00000 -0.00018 -0.00018 2.05384 R11 2.63482 0.00001 0.00000 0.00008 0.00005 2.63487 R12 2.05297 -0.00002 0.00000 -0.00010 -0.00010 2.05287 R13 2.63848 -0.00015 0.00000 -0.00009 -0.00012 2.63836 R14 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 R15 2.05524 0.00002 0.00000 -0.00000 -0.00000 2.05524 R16 2.29123 -0.00016 0.00000 0.00041 0.00041 2.29163 R17 2.10585 -0.00001 0.00000 -0.00016 -0.00016 2.10569 A1 1.94675 0.00007 0.00000 0.00123 0.00123 1.94797 A2 1.95057 -0.00005 0.00000 0.00022 0.00022 1.95079 A3 1.93797 0.00003 0.00000 -0.00033 -0.00033 1.93765 A4 1.86616 0.00003 0.00000 0.00020 0.00020 1.86636 A5 1.88226 -0.00009 0.00000 -0.00130 -0.00130 1.88096 A6 1.87645 0.00001 0.00000 -0.00009 -0.00009 1.87636 A7 2.11142 -0.00012 0.00000 0.00090 0.00087 2.11229 A8 2.11104 -0.00008 0.00000 -0.00129 -0.00132 2.10972 A9 2.06059 0.00020 0.00000 0.00032 0.00037 2.06096 A10 2.10595 -0.00014 0.00000 -0.00175 -0.00200 2.10395 A11 2.09722 0.00131 0.00000 0.00107 0.00067 2.09789 A12 2.07903 -0.00114 0.00000 -0.00135 -0.00174 2.07729 A13 2.10077 -0.00005 0.00000 0.00133 0.00140 2.10216 A14 2.08486 -0.00012 0.00000 -0.00300 -0.00303 2.08183 A15 2.09753 0.00018 0.00000 0.00165 0.00162 2.09915 A16 2.08581 0.00015 0.00000 -0.00052 -0.00052 2.08529 A17 2.09470 -0.00009 0.00000 0.00080 0.00080 2.09550 A18 2.10267 -0.00006 0.00000 -0.00028 -0.00028 2.10239 A19 2.09492 0.00004 0.00000 0.00023 0.00018 2.09510 A20 2.09788 -0.00001 0.00000 0.00033 0.00035 2.09822 A21 2.09039 -0.00002 0.00000 -0.00055 -0.00053 2.08986 A22 2.11820 -0.00018 0.00000 0.00013 0.00011 2.11832 A23 2.07636 0.00016 0.00000 0.00048 0.00049 2.07685 A24 2.08862 0.00002 0.00000 -0.00062 -0.00061 2.08801 A25 2.17197 -0.00047 0.00000 0.00390 0.00247 2.17443 A26 2.01191 0.00045 0.00000 -0.00063 -0.00207 2.00985 A27 2.09772 0.00017 0.00000 0.00194 0.00051 2.09823 D1 -1.05064 -0.00008 0.00000 -0.00152 -0.00152 -1.05216 D2 2.07316 -0.00002 0.00000 -0.00600 -0.00600 2.06716 D3 1.03743 -0.00003 0.00000 -0.00028 -0.00028 1.03715 D4 -2.12196 0.00002 0.00000 -0.00476 -0.00476 -2.12672 D5 3.13259 -0.00004 0.00000 -0.00047 -0.00047 3.13211 D6 -0.02680 0.00002 0.00000 -0.00496 -0.00496 -0.03175 D7 -3.14159 -0.00024 0.00000 0.01751 0.01750 -3.12409 D8 -0.04800 0.00034 0.00000 -0.03205 -0.03207 -0.08007 D9 0.01730 -0.00029 0.00000 0.02189 0.02187 0.03917 D10 3.11088 0.00028 0.00000 -0.02767 -0.02769 3.08319 D11 -3.14154 0.00004 0.00000 -0.00791 -0.00793 3.13371 D12 0.00175 0.00001 0.00000 -0.00430 -0.00431 -0.00255 D13 -0.01724 0.00009 0.00000 -0.01226 -0.01228 -0.02952 D14 3.12606 0.00006 0.00000 -0.00865 -0.00865 3.11740 D15 -0.00772 0.00035 0.00000 -0.01834 -0.01833 -0.02605 D16 3.14116 0.00026 0.00000 -0.01573 -0.01571 3.12545 D17 -3.10180 -0.00028 0.00000 0.03064 0.03059 -3.07120 D18 0.04708 -0.00037 0.00000 0.03325 0.03322 0.08030 D19 1.93223 0.00059 0.00000 0.04881 0.04883 1.98105 D20 -1.26985 0.00328 0.00000 0.14878 0.14877 -1.12108 D21 -1.25664 0.00118 0.00000 0.00000 0.00001 -1.25663 D22 1.82447 0.00387 0.00000 0.09997 0.09994 1.92441 D23 -0.00246 -0.00020 0.00000 0.00452 0.00452 0.00206 D24 -3.14159 -0.00012 0.00000 0.00237 0.00237 -3.13921 D25 3.13179 -0.00011 0.00000 0.00187 0.00185 3.13364 D26 -0.00734 -0.00003 0.00000 -0.00028 -0.00029 -0.00763 D27 0.00264 0.00000 0.00000 0.00515 0.00516 0.00780 D28 -3.13794 0.00004 0.00000 0.00035 0.00036 -3.13758 D29 -3.14143 -0.00007 0.00000 0.00732 0.00732 -3.13411 D30 0.00117 -0.00003 0.00000 0.00252 0.00251 0.00368 D31 0.00748 0.00005 0.00000 -0.00112 -0.00112 0.00636 D32 -3.13583 0.00008 0.00000 -0.00476 -0.00477 -3.14060 D33 -3.13512 0.00001 0.00000 0.00366 0.00366 -3.13146 D34 0.00476 0.00004 0.00000 0.00002 0.00001 0.00477 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.153603 0.001800 NO RMS Displacement 0.027099 0.001200 NO Predicted change in Energy=-4.394593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061649 -0.382545 0.048369 2 6 0 0.000016 -0.131338 1.538275 3 6 0 1.165763 0.161589 2.274471 4 6 0 1.100201 0.371732 3.656055 5 6 0 -0.125094 0.324978 4.320652 6 6 0 -1.288357 0.064130 3.597543 7 6 0 -1.220620 -0.157139 2.220696 8 1 0 -2.132222 -0.359103 1.662994 9 1 0 -2.249906 0.028640 4.102566 10 1 0 -0.169100 0.491265 5.393281 11 1 0 2.014029 0.581335 4.205797 12 6 0 2.508248 0.128234 1.606464 13 8 0 3.212248 1.099237 1.427214 14 1 0 2.826118 -0.871837 1.231709 15 1 0 0.456347 0.486442 -0.491757 16 1 0 0.712429 -1.232827 -0.194696 17 1 0 -0.931619 -0.602792 -0.353850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512191 0.000000 3 C 2.543753 1.409524 0.000000 4 C 3.829219 2.438950 1.399011 0.000000 5 C 4.334496 2.822321 2.424843 1.394712 0.000000 6 C 3.823437 2.436945 2.789754 2.408994 1.394313 7 C 2.532592 1.398683 2.408175 2.779599 2.417112 8 H 2.724083 2.147992 3.394367 3.867165 3.399952 9 H 4.684962 3.415162 3.876391 3.397102 2.156433 10 H 5.420781 3.908619 3.408449 2.154848 1.086334 11 H 4.693086 3.417575 2.150758 1.086844 2.157488 12 C 2.945233 2.522549 1.499870 2.498542 3.786821 13 O 3.744752 3.441669 2.405230 3.155588 4.484341 14 H 3.046635 2.937545 2.216325 3.225322 4.436618 15 H 1.096660 2.170466 2.874165 4.199054 4.850095 16 H 1.097987 2.173477 2.871706 4.189661 4.849389 17 H 1.094015 2.161099 3.448385 4.599709 4.833447 6 7 8 9 10 6 C 0.000000 7 C 1.396158 0.000000 8 H 2.152607 1.087584 0.000000 9 H 1.086685 2.152993 2.472996 0.000000 10 H 2.158670 3.404618 4.300235 2.491931 0.000000 11 H 3.397532 3.866383 4.953954 4.300845 2.486822 12 C 4.287507 3.789878 4.666331 5.374056 4.651878 13 O 5.102669 4.675298 5.544881 6.175663 5.247174 14 H 4.837572 4.226698 5.003402 5.900737 5.305474 15 H 4.465951 3.253278 3.472547 5.351747 5.918182 16 H 4.479545 3.275348 3.508054 5.369655 5.913973 17 H 4.023128 2.628767 2.359765 4.690014 5.899823 11 12 13 14 15 11 H 0.000000 12 C 2.684415 0.000000 13 O 3.069930 1.212681 0.000000 14 H 3.408283 1.114282 2.018032 0.000000 15 H 4.949989 2.956542 3.413644 3.229717 0.000000 16 H 4.934540 2.884724 3.783942 2.575389 1.763437 17 H 5.556021 4.026153 4.820864 4.087415 1.769717 16 17 16 H 0.000000 17 H 1.767814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6323347 1.4864759 0.9831744 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8400346526 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.023939 0.003280 0.006560 Rot= 0.999997 0.000257 0.001881 0.001632 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.877098216 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100880 0.000009593 -0.000102038 2 6 -0.000034634 0.000022398 0.000149866 3 6 0.001432498 -0.006606001 0.002961946 4 6 -0.000118891 0.004313342 -0.000653181 5 6 -0.000133534 -0.000002446 -0.000016367 6 6 0.000072164 0.000005653 -0.000004044 7 6 -0.000064531 0.000009881 -0.000058162 8 1 0.000020681 -0.000020524 -0.000028701 9 1 0.000009351 0.000006666 0.000038969 10 1 0.000026993 0.000003462 0.000023674 11 1 -0.000022357 -0.000013718 -0.000003490 12 6 -0.003481509 0.002981613 -0.007077806 13 8 0.002315235 -0.000755258 0.004733776 14 1 0.000028160 0.000068514 0.000000702 15 1 0.000035798 -0.000024144 0.000014244 16 1 0.000006235 0.000012276 -0.000028522 17 1 0.000009221 -0.000011307 0.000049132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007077806 RMS 0.001842037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789818 RMS 0.000865164 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.25D-04 DEPred=-4.39D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.2194D+00 6.0237D-01 Trust test= 9.66D-01 RLast= 2.01D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.01110 0.01735 0.01959 0.02021 Eigenvalues --- 0.02175 0.02326 0.02390 0.02595 0.02806 Eigenvalues --- 0.04311 0.06013 0.06464 0.11679 0.12737 Eigenvalues --- 0.13626 0.13998 0.14254 0.15166 0.15543 Eigenvalues --- 0.15861 0.16246 0.20044 0.21049 0.21352 Eigenvalues --- 0.21990 0.22553 0.30140 0.31558 0.31918 Eigenvalues --- 0.32600 0.33199 0.34004 0.34165 0.35178 Eigenvalues --- 0.35223 0.35318 0.35577 0.42253 0.43391 Eigenvalues --- 0.46869 0.47916 0.48508 0.875701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11613936D-06 EMin= 6.96054806D-04 Quartic linear search produced a step of -0.00217. Iteration 1 RMS(Cart)= 0.00163402 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85763 0.00007 0.00000 0.00024 0.00024 2.85787 R2 2.07239 -0.00001 -0.00000 -0.00007 -0.00007 2.07232 R3 2.07489 0.00000 0.00000 0.00003 0.00003 2.07493 R4 2.06739 -0.00002 -0.00000 -0.00008 -0.00008 2.06730 R5 2.66361 0.00005 -0.00000 0.00002 0.00002 2.66363 R6 2.64313 -0.00001 0.00000 0.00001 0.00001 2.64314 R7 2.64375 -0.00001 -0.00000 0.00013 0.00013 2.64388 R8 2.83434 -0.00003 0.00001 -0.00013 -0.00012 2.83422 R9 2.63562 0.00004 0.00000 0.00006 0.00007 2.63569 R10 2.05384 -0.00002 0.00000 -0.00005 -0.00005 2.05379 R11 2.63487 -0.00003 -0.00000 -0.00011 -0.00011 2.63476 R12 2.05287 0.00002 0.00000 0.00006 0.00006 2.05293 R13 2.63836 0.00006 0.00000 0.00004 0.00004 2.63840 R14 2.05354 0.00001 0.00000 0.00002 0.00002 2.05356 R15 2.05524 0.00000 0.00000 -0.00000 -0.00000 2.05523 R16 2.29163 0.00004 -0.00000 0.00010 0.00010 2.29174 R17 2.10569 -0.00005 0.00000 -0.00024 -0.00024 2.10545 A1 1.94797 -0.00000 -0.00000 -0.00000 -0.00001 1.94797 A2 1.95079 0.00004 -0.00000 0.00012 0.00012 1.95091 A3 1.93765 -0.00006 0.00000 -0.00032 -0.00032 1.93733 A4 1.86636 -0.00003 -0.00000 -0.00022 -0.00022 1.86614 A5 1.88096 0.00004 0.00000 0.00045 0.00046 1.88142 A6 1.87636 0.00000 0.00000 -0.00001 -0.00001 1.87635 A7 2.11229 0.00013 -0.00000 0.00033 0.00033 2.11262 A8 2.10972 -0.00010 0.00000 -0.00050 -0.00050 2.10923 A9 2.06096 -0.00003 -0.00000 0.00017 0.00017 2.06113 A10 2.10395 0.00008 0.00000 -0.00025 -0.00024 2.10371 A11 2.09789 0.00023 -0.00000 0.00141 0.00141 2.09930 A12 2.07729 -0.00018 0.00000 -0.00107 -0.00107 2.07623 A13 2.10216 -0.00005 -0.00000 0.00013 0.00013 2.10229 A14 2.08183 0.00004 0.00001 -0.00001 0.00000 2.08183 A15 2.09915 0.00002 -0.00000 -0.00013 -0.00013 2.09902 A16 2.08529 0.00000 0.00000 -0.00001 -0.00001 2.08528 A17 2.09550 -0.00003 -0.00000 -0.00022 -0.00022 2.09528 A18 2.10239 0.00003 0.00000 0.00023 0.00023 2.10262 A19 2.09510 0.00004 -0.00000 -0.00001 -0.00001 2.09510 A20 2.09822 -0.00006 -0.00000 -0.00025 -0.00025 2.09797 A21 2.08986 0.00002 0.00000 0.00026 0.00026 2.09011 A22 2.11832 -0.00002 -0.00000 -0.00003 -0.00003 2.11828 A23 2.07685 -0.00003 -0.00000 -0.00030 -0.00030 2.07655 A24 2.08801 0.00005 0.00000 0.00033 0.00033 2.08834 A25 2.17443 -0.00006 -0.00001 -0.00081 -0.00082 2.17362 A26 2.00985 0.00017 0.00000 0.00091 0.00092 2.01077 A27 2.09823 0.00006 -0.00000 -0.00010 -0.00010 2.09813 D1 -1.05216 -0.00001 0.00000 0.00294 0.00294 -1.04922 D2 2.06716 0.00004 0.00001 0.00277 0.00278 2.06994 D3 1.03715 -0.00003 0.00000 0.00273 0.00273 1.03988 D4 -2.12672 0.00003 0.00001 0.00256 0.00257 -2.12415 D5 3.13211 -0.00003 0.00000 0.00258 0.00258 3.13470 D6 -0.03175 0.00002 0.00001 0.00241 0.00243 -0.02933 D7 -3.12409 -0.00065 -0.00004 -0.00028 -0.00032 -3.12441 D8 -0.08007 0.00090 0.00007 0.00071 0.00078 -0.07930 D9 0.03917 -0.00070 -0.00005 -0.00011 -0.00016 0.03901 D10 3.08319 0.00085 0.00006 0.00088 0.00094 3.08413 D11 3.13371 0.00022 0.00002 0.00023 0.00025 3.13396 D12 -0.00255 0.00013 0.00001 0.00050 0.00051 -0.00204 D13 -0.02952 0.00027 0.00003 0.00008 0.00010 -0.02942 D14 3.11740 0.00019 0.00002 0.00034 0.00036 3.11776 D15 -0.02605 0.00072 0.00004 0.00001 0.00005 -0.02601 D16 3.12545 0.00062 0.00003 -0.00002 0.00001 3.12546 D17 -3.07120 -0.00083 -0.00007 -0.00111 -0.00117 -3.07238 D18 0.08030 -0.00093 -0.00007 -0.00114 -0.00121 0.07909 D19 1.98105 0.00425 -0.00011 -0.00102 -0.00113 1.97993 D20 -1.12108 -0.00077 -0.00032 -0.00097 -0.00129 -1.12237 D21 -1.25663 0.00579 -0.00000 0.00000 -0.00000 -1.25664 D22 1.92441 0.00077 -0.00022 0.00005 -0.00017 1.92425 D23 0.00206 -0.00029 -0.00001 0.00014 0.00013 0.00219 D24 -3.13921 -0.00019 -0.00001 -0.00009 -0.00010 -3.13931 D25 3.13364 -0.00019 -0.00000 0.00017 0.00016 3.13380 D26 -0.00763 -0.00010 0.00000 -0.00006 -0.00006 -0.00769 D27 0.00780 -0.00015 -0.00001 -0.00017 -0.00018 0.00762 D28 -3.13758 0.00005 -0.00000 -0.00016 -0.00016 -3.13774 D29 -3.13411 -0.00024 -0.00002 0.00006 0.00005 -3.13407 D30 0.00368 -0.00005 -0.00001 0.00007 0.00007 0.00375 D31 0.00636 0.00015 0.00000 0.00006 0.00006 0.00642 D32 -3.14060 0.00024 0.00001 -0.00021 -0.00020 -3.14080 D33 -3.13146 -0.00004 -0.00001 0.00005 0.00004 -3.13142 D34 0.00477 0.00005 -0.00000 -0.00022 -0.00022 0.00455 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006579 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-5.471134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060710 -0.382975 0.048000 2 6 0 -0.000052 -0.131767 1.538072 3 6 0 1.165927 0.160878 2.274028 4 6 0 1.100322 0.371272 3.655640 5 6 0 -0.124981 0.325006 4.320331 6 6 0 -1.288289 0.064238 3.597374 7 6 0 -1.220678 -0.157233 2.220532 8 1 0 -2.132133 -0.359354 1.662652 9 1 0 -2.249697 0.029034 4.102714 10 1 0 -0.168631 0.491443 5.392982 11 1 0 2.014151 0.580670 4.205406 12 6 0 2.509021 0.128813 1.607326 13 8 0 3.211530 1.101134 1.429012 14 1 0 2.829195 -0.870499 1.232883 15 1 0 0.458101 0.484818 -0.492001 16 1 0 0.708947 -1.235132 -0.195371 17 1 0 -0.933312 -0.600346 -0.353797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512320 0.000000 3 C 2.544107 1.409532 0.000000 4 C 3.829458 2.438846 1.399079 0.000000 5 C 4.334574 2.822271 2.425023 1.394747 0.000000 6 C 3.823331 2.436945 2.789939 2.408968 1.394257 7 C 2.532353 1.398688 2.408307 2.779550 2.417078 8 H 2.723273 2.147809 3.394351 3.867116 3.400039 9 H 4.684916 3.415282 3.876592 3.397003 2.156241 10 H 5.420889 3.908599 3.408547 2.154771 1.086364 11 H 4.693460 3.417493 2.150798 1.086818 2.157419 12 C 2.947482 2.523518 1.499807 2.497761 3.786403 13 O 3.746657 3.441831 2.404709 3.154009 4.482678 14 H 3.050596 2.939984 2.216795 3.225020 4.437197 15 H 1.096624 2.170548 2.873477 4.198603 4.850161 16 H 1.098004 2.173687 2.873257 4.190942 4.849848 17 H 1.093971 2.160951 3.448439 4.599489 4.832924 6 7 8 9 10 6 C 0.000000 7 C 1.396179 0.000000 8 H 2.152825 1.087581 0.000000 9 H 1.086698 2.153180 2.473575 0.000000 10 H 2.158783 3.404706 4.300530 2.491877 0.000000 11 H 3.397428 3.866310 4.953879 4.300611 2.486532 12 C 4.287660 3.790580 4.667084 5.374226 4.651077 13 O 5.101502 4.674876 5.544578 6.174389 5.245024 14 H 4.839239 4.229145 5.006071 5.902562 5.305495 15 H 4.466515 3.253977 3.473394 5.352692 5.918266 16 H 4.479088 3.274432 3.505848 5.368913 5.914465 17 H 4.022367 2.627946 2.358244 4.689294 5.899340 11 12 13 14 15 11 H 0.000000 12 C 2.683112 0.000000 13 O 3.068056 1.212734 0.000000 14 H 3.406770 1.114156 2.017915 0.000000 15 H 4.949355 2.956380 3.413430 3.230200 0.000000 16 H 4.936348 2.889693 3.789417 2.582308 1.763276 17 H 5.555959 4.028316 4.822153 4.092309 1.769947 16 17 16 H 0.000000 17 H 1.767786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6307107 1.4869120 0.9832311 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8316626857 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000313 0.000253 0.000066 Rot= 1.000000 -0.000039 0.000044 -0.000110 Ang= -0.01 deg. 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) = -384.877098768 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007364 -0.000009237 -0.000009461 2 6 0.000012511 0.000014362 0.000030489 3 6 0.001377044 -0.006582917 0.003123827 4 6 -0.000183938 0.004291083 -0.000665739 5 6 -0.000039597 -0.000016236 -0.000007883 6 6 0.000018083 0.000002143 0.000002988 7 6 -0.000018765 -0.000005901 -0.000019260 8 1 0.000002963 -0.000000638 0.000001024 9 1 0.000000219 0.000003213 0.000007509 10 1 0.000001844 0.000002523 0.000001105 11 1 -0.000006795 -0.000000965 -0.000001765 12 6 -0.003496360 0.003105488 -0.007181964 13 8 0.002323601 -0.000808072 0.004722525 14 1 0.000006580 0.000001486 -0.000003777 15 1 0.000002488 0.000000781 -0.000001062 16 1 0.000005277 0.000001473 -0.000004227 17 1 0.000002209 0.000001413 0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.007181964 RMS 0.001856035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005787959 RMS 0.000863546 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 49 out of 61 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 DE= -5.51D-07 DEPred=-5.47D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.56D-03 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00071 0.01132 0.01747 0.01954 0.02029 Eigenvalues --- 0.02176 0.02333 0.02389 0.02595 0.02807 Eigenvalues --- 0.04315 0.06018 0.06451 0.11656 0.12619 Eigenvalues --- 0.13480 0.14040 0.14304 0.15244 0.15523 Eigenvalues --- 0.15750 0.15921 0.20256 0.21018 0.21292 Eigenvalues --- 0.21627 0.22479 0.30158 0.31411 0.31666 Eigenvalues --- 0.32490 0.33194 0.34007 0.34156 0.35181 Eigenvalues --- 0.35217 0.35316 0.35551 0.42269 0.43424 Eigenvalues --- 0.46970 0.48008 0.48458 0.875561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.97204392D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65545 0.34455 Iteration 1 RMS(Cart)= 0.00045176 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 0.00001 -0.00008 0.00012 0.00004 2.85791 R2 2.07232 0.00000 0.00002 -0.00001 0.00002 2.07234 R3 2.07493 0.00000 -0.00001 0.00001 0.00000 2.07493 R4 2.06730 -0.00000 0.00003 -0.00005 -0.00002 2.06729 R5 2.66363 -0.00004 -0.00001 -0.00002 -0.00002 2.66361 R6 2.64314 0.00000 -0.00000 0.00001 0.00000 2.64314 R7 2.64388 -0.00003 -0.00004 0.00003 -0.00001 2.64387 R8 2.83422 0.00000 0.00004 -0.00004 0.00000 2.83422 R9 2.63569 0.00002 -0.00002 0.00008 0.00006 2.63575 R10 2.05379 -0.00001 0.00002 -0.00004 -0.00002 2.05377 R11 2.63476 0.00001 0.00004 -0.00008 -0.00004 2.63472 R12 2.05293 0.00000 -0.00002 0.00003 0.00001 2.05294 R13 2.63840 0.00003 -0.00001 0.00003 0.00002 2.63841 R14 2.05356 0.00000 -0.00001 0.00002 0.00001 2.05357 R15 2.05523 -0.00000 0.00000 -0.00001 -0.00001 2.05522 R16 2.29174 0.00000 -0.00003 0.00004 0.00001 2.29174 R17 2.10545 0.00000 0.00008 -0.00008 -0.00000 2.10545 A1 1.94797 0.00000 0.00000 -0.00002 -0.00002 1.94795 A2 1.95091 0.00001 -0.00004 0.00009 0.00005 1.95096 A3 1.93733 -0.00001 0.00011 -0.00015 -0.00004 1.93729 A4 1.86614 -0.00000 0.00008 -0.00014 -0.00006 1.86607 A5 1.88142 0.00000 -0.00016 0.00018 0.00002 1.88144 A6 1.87635 0.00000 0.00000 0.00004 0.00005 1.87640 A7 2.11262 0.00003 -0.00011 0.00010 -0.00001 2.11261 A8 2.10923 0.00002 0.00017 -0.00023 -0.00006 2.10917 A9 2.06113 -0.00005 -0.00006 0.00012 0.00007 2.06119 A10 2.10371 0.00013 0.00008 -0.00008 0.00001 2.10371 A11 2.09930 -0.00000 -0.00048 0.00050 0.00001 2.09931 A12 2.07623 -0.00000 0.00037 -0.00040 -0.00003 2.07619 A13 2.10229 -0.00008 -0.00004 -0.00002 -0.00007 2.10223 A14 2.08183 0.00004 -0.00000 0.00005 0.00005 2.08188 A15 2.09902 0.00004 0.00004 -0.00003 0.00002 2.09904 A16 2.08528 0.00000 0.00000 0.00004 0.00005 2.08533 A17 2.09528 -0.00000 0.00008 -0.00013 -0.00005 2.09523 A18 2.10262 0.00000 -0.00008 0.00009 0.00001 2.10263 A19 2.09510 0.00003 0.00000 0.00002 0.00002 2.09512 A20 2.09797 -0.00002 0.00009 -0.00016 -0.00007 2.09790 A21 2.09011 -0.00001 -0.00009 0.00014 0.00005 2.09017 A22 2.11828 -0.00002 0.00001 -0.00008 -0.00007 2.11821 A23 2.07655 0.00001 0.00010 -0.00008 0.00002 2.07657 A24 2.08834 0.00001 -0.00011 0.00017 0.00006 2.08840 A25 2.17362 0.00005 0.00028 -0.00033 -0.00005 2.17357 A26 2.01077 0.00007 -0.00032 0.00039 0.00007 2.01084 A27 2.09813 0.00005 0.00003 -0.00005 -0.00002 2.09811 D1 -1.04922 -0.00003 -0.00101 -0.00018 -0.00119 -1.05041 D2 2.06994 0.00003 -0.00096 -0.00024 -0.00120 2.06874 D3 1.03988 -0.00003 -0.00094 -0.00031 -0.00125 1.03863 D4 -2.12415 0.00003 -0.00089 -0.00037 -0.00126 -2.12540 D5 3.13470 -0.00003 -0.00089 -0.00029 -0.00118 3.13351 D6 -0.02933 0.00003 -0.00084 -0.00036 -0.00119 -0.03052 D7 -3.12441 -0.00064 0.00011 -0.00004 0.00007 -3.12433 D8 -0.07930 0.00090 -0.00027 0.00022 -0.00005 -0.07935 D9 0.03901 -0.00070 0.00006 0.00003 0.00009 0.03910 D10 3.08413 0.00084 -0.00032 0.00028 -0.00004 3.08408 D11 3.13396 0.00022 -0.00009 0.00007 -0.00002 3.13395 D12 -0.00204 0.00012 -0.00018 0.00020 0.00002 -0.00202 D13 -0.02942 0.00027 -0.00004 0.00001 -0.00003 -0.02944 D14 3.11776 0.00018 -0.00012 0.00014 0.00001 3.11777 D15 -0.02601 0.00072 -0.00002 -0.00005 -0.00006 -0.02607 D16 3.12546 0.00062 -0.00000 -0.00004 -0.00005 3.12542 D17 -3.07238 -0.00080 0.00040 -0.00034 0.00006 -3.07232 D18 0.07909 -0.00090 0.00042 -0.00034 0.00008 0.07917 D19 1.97993 0.00426 0.00039 -0.00026 0.00012 1.98005 D20 -1.12237 -0.00076 0.00044 -0.00032 0.00012 -1.12225 D21 -1.25664 0.00579 0.00000 0.00000 0.00000 -1.25664 D22 1.92425 0.00076 0.00006 -0.00005 0.00000 1.92425 D23 0.00219 -0.00029 -0.00004 0.00003 -0.00002 0.00217 D24 -3.13931 -0.00019 0.00003 0.00003 0.00006 -3.13925 D25 3.13380 -0.00019 -0.00006 0.00002 -0.00003 3.13377 D26 -0.00769 -0.00009 0.00002 0.00002 0.00005 -0.00764 D27 0.00762 -0.00014 0.00006 0.00001 0.00007 0.00770 D28 -3.13774 0.00005 0.00005 0.00002 0.00007 -3.13767 D29 -3.13407 -0.00024 -0.00002 0.00001 -0.00000 -3.13407 D30 0.00375 -0.00005 -0.00002 0.00002 -0.00001 0.00375 D31 0.00642 0.00015 -0.00002 -0.00003 -0.00005 0.00636 D32 -3.14080 0.00024 0.00007 -0.00016 -0.00009 -3.14089 D33 -3.13142 -0.00005 -0.00001 -0.00004 -0.00005 -3.13147 D34 0.00455 0.00005 0.00008 -0.00016 -0.00009 0.00446 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.665566D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060694 -0.382957 0.048005 2 6 0 -0.000059 -0.131722 1.538094 3 6 0 1.165932 0.160861 2.274034 4 6 0 1.100368 0.371194 3.655653 5 6 0 -0.124996 0.324982 4.320296 6 6 0 -1.288308 0.064371 3.597331 7 6 0 -1.220729 -0.157110 2.220480 8 1 0 -2.132165 -0.359197 1.662568 9 1 0 -2.249698 0.029301 4.102726 10 1 0 -0.168636 0.491425 5.392950 11 1 0 2.014185 0.580502 4.205451 12 6 0 2.509037 0.128642 1.607362 13 8 0 3.211646 1.100914 1.429143 14 1 0 2.829148 -0.870662 1.232846 15 1 0 0.457018 0.485263 -0.492112 16 1 0 0.709867 -1.234363 -0.195501 17 1 0 -0.933174 -0.601444 -0.353543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512341 0.000000 3 C 2.544110 1.409521 0.000000 4 C 3.829463 2.438836 1.399074 0.000000 5 C 4.334528 2.822205 2.424999 1.394777 0.000000 6 C 3.823300 2.436903 2.789932 2.409007 1.394235 7 C 2.532331 1.398689 2.408345 2.779626 2.417079 8 H 2.723235 2.147816 3.394377 3.867185 3.400050 9 H 4.684937 3.415281 3.876590 3.397014 2.156182 10 H 5.420847 3.908536 3.408516 2.154769 1.086368 11 H 4.693478 3.417489 2.150814 1.086807 2.157447 12 C 2.947492 2.523519 1.499807 2.497734 3.786383 13 O 3.746720 3.441847 2.404680 3.153939 4.482635 14 H 3.050581 2.940004 2.216845 3.225040 4.437216 15 H 1.096633 2.170559 2.873911 4.198913 4.850125 16 H 1.098004 2.173744 2.872847 4.190667 4.849844 17 H 1.093962 2.160934 3.448409 4.599453 4.832825 6 7 8 9 10 6 C 0.000000 7 C 1.396188 0.000000 8 H 2.152861 1.087575 0.000000 9 H 1.086703 2.153225 2.473685 0.000000 10 H 2.158770 3.404713 4.300552 2.491797 0.000000 11 H 3.397449 3.866375 4.953938 4.300590 2.486524 12 C 4.287649 3.790610 4.667096 5.374222 4.651045 13 O 5.101475 4.674910 5.544612 6.174356 5.244955 14 H 4.839269 4.229195 5.006085 5.902612 5.305512 15 H 4.466191 3.253557 3.472698 5.352267 5.918230 16 H 4.479396 3.274850 3.506492 5.369416 5.914466 17 H 4.022293 2.627873 2.358170 4.689287 5.899243 11 12 13 14 15 11 H 0.000000 12 C 2.683117 0.000000 13 O 3.068000 1.212738 0.000000 14 H 3.406819 1.114155 2.017907 0.000000 15 H 4.949842 2.957322 3.414414 3.231256 0.000000 16 H 4.935925 2.888791 3.788388 2.581435 1.763242 17 H 5.555929 4.028275 4.822399 4.091966 1.769963 16 17 16 H 0.000000 17 H 1.767809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6306955 1.4869244 0.9832333 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8317193545 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000073 0.000057 -0.000002 Rot= 1.000000 -0.000004 0.000008 0.000029 Ang= -0.00 deg. 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) = -384.877098785 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002353 -0.000001133 -0.000001178 2 6 0.000002060 0.000002820 0.000003007 3 6 0.001390313 -0.006597507 0.003128170 4 6 -0.000223014 0.004290145 -0.000663155 5 6 0.000000324 -0.000002087 -0.000001374 6 6 -0.000000936 -0.000000540 -0.000001102 7 6 -0.000000164 -0.000001985 -0.000002917 8 1 -0.000000452 -0.000000050 0.000001319 9 1 0.000000064 -0.000000413 0.000000517 10 1 -0.000001179 -0.000000239 -0.000000002 11 1 -0.000001197 -0.000000631 0.000000599 12 6 -0.003493774 0.003121877 -0.007186431 13 8 0.002325436 -0.000812756 0.004722724 14 1 0.000001970 0.000000363 -0.000000062 15 1 -0.000001306 0.000000733 0.000000271 16 1 -0.000000410 0.000000517 0.000000255 17 1 -0.000000089 0.000000886 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.007186431 RMS 0.001858263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005791183 RMS 0.000864008 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 49 out of 61 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= -1.74D-08 DEPred=-1.67D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.00D-03 DXMaxT set to 7.25D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00071 0.01117 0.01756 0.01963 0.02006 Eigenvalues --- 0.02171 0.02335 0.02398 0.02595 0.02804 Eigenvalues --- 0.04294 0.06013 0.06504 0.11614 0.12737 Eigenvalues --- 0.13320 0.13960 0.14183 0.15232 0.15512 Eigenvalues --- 0.15688 0.15931 0.20193 0.20584 0.21277 Eigenvalues --- 0.21561 0.22370 0.30151 0.31479 0.31721 Eigenvalues --- 0.32456 0.33192 0.34011 0.34149 0.35178 Eigenvalues --- 0.35219 0.35317 0.35539 0.42267 0.43428 Eigenvalues --- 0.47014 0.47986 0.48623 0.875251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.84949889D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03448 -0.04426 0.00978 Iteration 1 RMS(Cart)= 0.00003586 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85791 0.00000 -0.00000 0.00001 0.00000 2.85791 R2 2.07234 -0.00000 0.00000 -0.00000 -0.00000 2.07234 R3 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 R4 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 R5 2.66361 -0.00003 -0.00000 -0.00000 -0.00000 2.66360 R6 2.64314 -0.00000 0.00000 0.00000 0.00000 2.64314 R7 2.64387 -0.00003 -0.00000 0.00000 0.00000 2.64387 R8 2.83422 0.00000 0.00000 0.00000 0.00000 2.83423 R9 2.63575 0.00000 0.00000 -0.00000 0.00000 2.63575 R10 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R11 2.63472 0.00003 -0.00000 0.00000 -0.00000 2.63472 R12 2.05294 0.00000 -0.00000 0.00000 0.00000 2.05294 R13 2.63841 0.00003 0.00000 -0.00000 -0.00000 2.63841 R14 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R15 2.05522 -0.00000 -0.00000 -0.00000 -0.00000 2.05522 R16 2.29174 0.00000 -0.00000 0.00000 0.00000 2.29174 R17 2.10545 0.00000 0.00000 -0.00000 0.00000 2.10545 A1 1.94795 -0.00000 -0.00000 -0.00000 -0.00000 1.94794 A2 1.95096 -0.00000 0.00000 0.00000 0.00000 1.95097 A3 1.93729 -0.00000 0.00000 -0.00001 -0.00000 1.93728 A4 1.86607 0.00000 0.00000 0.00001 0.00001 1.86608 A5 1.88144 -0.00000 -0.00000 -0.00001 -0.00001 1.88143 A6 1.87640 0.00000 0.00000 0.00000 0.00000 1.87640 A7 2.11261 0.00004 -0.00000 0.00001 0.00000 2.11262 A8 2.10917 0.00003 0.00000 -0.00001 -0.00001 2.10916 A9 2.06119 -0.00006 0.00000 0.00000 0.00001 2.06120 A10 2.10371 0.00013 0.00000 0.00000 0.00000 2.10372 A11 2.09931 -0.00000 -0.00001 0.00002 0.00001 2.09932 A12 2.07619 -0.00000 0.00001 -0.00002 -0.00001 2.07618 A13 2.10223 -0.00007 -0.00000 -0.00001 -0.00001 2.10222 A14 2.08188 0.00004 0.00000 0.00001 0.00001 2.08189 A15 2.09904 0.00003 0.00000 -0.00000 -0.00000 2.09904 A16 2.08533 -0.00001 0.00000 0.00001 0.00001 2.08533 A17 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A18 2.10263 0.00000 -0.00000 -0.00001 -0.00001 2.10262 A19 2.09512 0.00002 0.00000 0.00000 0.00000 2.09512 A20 2.09790 -0.00001 -0.00000 -0.00001 -0.00001 2.09789 A21 2.09017 -0.00001 -0.00000 0.00001 0.00001 2.09017 A22 2.11821 -0.00000 -0.00000 -0.00000 -0.00001 2.11820 A23 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 A24 2.08840 0.00000 -0.00000 -0.00001 -0.00001 2.08839 A25 2.17357 0.00006 0.00001 -0.00001 -0.00000 2.17356 A26 2.01084 0.00006 -0.00001 0.00002 0.00001 2.01085 A27 2.09811 0.00006 0.00000 -0.00001 -0.00001 2.09810 D1 -1.05041 -0.00003 -0.00007 -0.00001 -0.00008 -1.05050 D2 2.06874 0.00003 -0.00007 -0.00000 -0.00007 2.06867 D3 1.03863 -0.00003 -0.00007 -0.00000 -0.00007 1.03856 D4 -2.12540 0.00003 -0.00007 0.00001 -0.00006 -2.12546 D5 3.13351 -0.00003 -0.00007 -0.00000 -0.00007 3.13345 D6 -0.03052 0.00003 -0.00006 0.00001 -0.00005 -0.03057 D7 -3.12433 -0.00065 0.00001 -0.00000 0.00000 -3.12433 D8 -0.07935 0.00090 -0.00001 -0.00002 -0.00004 -0.07938 D9 0.03910 -0.00070 0.00000 -0.00001 -0.00001 0.03909 D10 3.08408 0.00084 -0.00001 -0.00004 -0.00005 3.08404 D11 3.13395 0.00022 -0.00000 0.00000 -0.00000 3.13394 D12 -0.00202 0.00012 -0.00000 -0.00000 -0.00001 -0.00203 D13 -0.02944 0.00027 -0.00000 0.00001 0.00001 -0.02943 D14 3.11777 0.00018 -0.00000 0.00001 0.00001 3.11778 D15 -0.02607 0.00072 -0.00000 0.00001 0.00000 -0.02606 D16 3.12542 0.00062 -0.00000 -0.00001 -0.00001 3.12541 D17 -3.07232 -0.00081 0.00001 0.00003 0.00004 -3.07228 D18 0.07917 -0.00090 0.00001 0.00001 0.00003 0.07919 D19 1.98005 0.00426 0.00002 0.00003 0.00004 1.98009 D20 -1.12225 -0.00076 0.00002 -0.00000 0.00001 -1.12223 D21 -1.25664 0.00579 0.00000 0.00000 0.00000 -1.25664 D22 1.92425 0.00076 0.00000 -0.00002 -0.00002 1.92423 D23 0.00217 -0.00029 -0.00000 0.00000 0.00000 0.00217 D24 -3.13925 -0.00019 0.00000 0.00001 0.00001 -3.13924 D25 3.13377 -0.00019 -0.00000 0.00002 0.00001 3.13379 D26 -0.00764 -0.00009 0.00000 0.00002 0.00002 -0.00762 D27 0.00770 -0.00014 0.00000 -0.00000 0.00000 0.00770 D28 -3.13767 0.00005 0.00000 -0.00000 -0.00000 -3.13767 D29 -3.13407 -0.00024 -0.00000 -0.00001 -0.00001 -3.13408 D30 0.00375 -0.00005 -0.00000 -0.00001 -0.00001 0.00374 D31 0.00636 0.00015 -0.00000 -0.00001 -0.00001 0.00636 D32 -3.14089 0.00025 -0.00000 -0.00000 -0.00000 -3.14090 D33 -3.13147 -0.00005 -0.00000 -0.00000 -0.00001 -3.13148 D34 0.00446 0.00005 -0.00000 -0.00000 -0.00000 0.00446 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-7.255294D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,16) 1.098 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4095 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3948 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3942 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2127 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1142 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.6091 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.7818 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9983 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9182 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7985 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.5096 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0437 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8465 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0978 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.5339 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 120.2816 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.9572 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4487 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.2829 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2659 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4804 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0478 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4718 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0413 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2007 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7577 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3645 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9785 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6562 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5361 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.2127 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.2131 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -60.1843 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.5299 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.5091 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.7767 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.5371 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.7487 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.0112 -DE/DX = -0.0006 ! ! D8 D(1,2,3,12) -4.5464 -DE/DX = 0.0009 ! ! D9 D(7,2,3,4) 2.2402 -DE/DX = -0.0007 ! ! D10 D(7,2,3,12) 176.705 -DE/DX = 0.0008 ! ! D11 D(1,2,7,6) 179.5618 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -0.1158 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.687 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.6353 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.4936 -DE/DX = 0.0007 ! ! D16 D(2,3,4,11) 179.0732 -DE/DX = 0.0006 ! ! D17 D(12,3,4,5) -176.0309 -DE/DX = -0.0008 ! ! D18 D(12,3,4,11) 4.5359 -DE/DX = -0.0009 ! ! D19 D(2,3,12,13) 113.4487 -DE/DX = 0.0043 ! ! D20 D(2,3,12,14) -64.2999 -DE/DX = -0.0008 ! ! D21 D(4,3,12,13) -71.9999 -DE/DX = 0.0058 ! ! D22 D(4,3,12,14) 110.2515 -DE/DX = 0.0008 ! ! D23 D(3,4,5,6) 0.1243 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) -179.8657 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.552 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.438 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.441 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.7753 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.5691 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.2146 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.3646 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.9599 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.4201 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2554 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01015860 RMS(Int)= 0.00772371 Iteration 2 RMS(Cart)= 0.00020428 RMS(Int)= 0.00772062 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00772062 Iteration 1 RMS(Cart)= 0.00427452 RMS(Int)= 0.00327407 Iteration 2 RMS(Cart)= 0.00180789 RMS(Int)= 0.00365192 Iteration 3 RMS(Cart)= 0.00076595 RMS(Int)= 0.00400360 Iteration 4 RMS(Cart)= 0.00032476 RMS(Int)= 0.00417801 Iteration 5 RMS(Cart)= 0.00013775 RMS(Int)= 0.00425587 Iteration 6 RMS(Cart)= 0.00005843 RMS(Int)= 0.00428954 Iteration 7 RMS(Cart)= 0.00002479 RMS(Int)= 0.00430395 Iteration 8 RMS(Cart)= 0.00001052 RMS(Int)= 0.00431008 Iteration 9 RMS(Cart)= 0.00000446 RMS(Int)= 0.00431268 Iteration 10 RMS(Cart)= 0.00000189 RMS(Int)= 0.00431379 Iteration 11 RMS(Cart)= 0.00000080 RMS(Int)= 0.00431426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053603 -0.386822 0.044534 2 6 0 -0.003393 -0.137543 1.535102 3 6 0 1.164387 0.150124 2.269692 4 6 0 1.102211 0.372702 3.649327 5 6 0 -0.121675 0.328289 4.316828 6 6 0 -1.286443 0.063452 3.597303 7 6 0 -1.222393 -0.160970 2.220534 8 1 0 -2.135485 -0.362187 1.665024 9 1 0 -2.246761 0.030596 4.104881 10 1 0 -0.163399 0.500947 5.388577 11 1 0 2.016886 0.588287 4.195261 12 6 0 2.504426 0.135002 1.596254 13 8 0 3.234747 1.098335 1.496906 14 1 0 2.833993 -0.859633 1.217518 15 1 0 0.451182 0.481083 -0.495167 16 1 0 0.699933 -1.239655 -0.201523 17 1 0 -0.941690 -0.602008 -0.355270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512344 0.000000 3 C 2.544303 1.409284 0.000000 4 C 3.830273 2.439806 1.398856 0.000000 5 C 4.335274 2.822939 2.424142 1.394786 0.000000 6 C 3.823694 2.437066 2.788661 2.409152 1.394468 7 C 2.532617 1.398688 2.407470 2.780295 2.417727 8 H 2.723729 2.147828 3.393706 3.867841 3.400625 9 H 4.685332 3.415368 3.875324 3.397085 2.156278 10 H 5.421625 3.909289 3.407864 2.154811 1.086369 11 H 4.694023 3.418303 2.150943 1.086808 2.157735 12 C 2.947316 2.523326 1.499818 2.497562 3.786197 13 O 3.799310 3.466180 2.404723 3.115633 4.450899 14 H 3.054507 2.945001 2.216814 3.229769 4.444418 15 H 1.096633 2.170560 2.874481 4.196715 4.848382 16 H 1.098003 2.173749 2.872996 4.194111 4.852730 17 H 1.093963 2.160934 3.448432 4.600476 4.833878 6 7 8 9 10 6 C 0.000000 7 C 1.396410 0.000000 8 H 2.153078 1.087574 0.000000 9 H 1.086704 2.153321 2.473775 0.000000 10 H 2.159003 3.405305 4.301043 2.491887 0.000000 11 H 3.397792 3.867022 4.954562 4.300916 2.487022 12 C 4.287191 3.790317 4.666980 5.373815 4.651120 13 O 5.091543 4.687812 5.567835 6.163484 5.200901 14 H 4.847005 4.236560 5.014322 5.911298 5.313499 15 H 4.465654 3.253938 3.473957 5.351848 5.915788 16 H 4.480498 3.274944 3.506215 5.370443 5.918130 17 H 4.022999 2.628321 2.358866 4.690026 5.900341 11 12 13 14 15 11 H 0.000000 12 C 2.682908 0.000000 13 O 3.004072 1.212950 0.000000 14 H 3.410438 1.114160 2.017993 0.000000 15 H 4.946012 2.951208 3.478159 3.226236 0.000000 16 H 4.940389 2.894457 3.843975 2.590813 1.763248 17 H 5.556734 4.028318 4.874869 4.098270 1.769957 16 17 16 H 0.000000 17 H 1.767811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6085350 1.4946509 0.9820829 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7872173125 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.018508 0.008530 0.004368 Rot= 0.999997 -0.001107 0.001878 0.000782 Ang= -0.27 deg. 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) = -384.877855248 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071574 -0.000094133 0.000067382 2 6 -0.000447458 -0.000787305 0.000785658 3 6 0.000731969 -0.003936555 -0.000845322 4 6 -0.000058287 0.004003181 -0.000339832 5 6 0.000035667 -0.000216924 -0.000190220 6 6 0.000075870 0.000134162 -0.000144948 7 6 -0.000150520 -0.000137461 -0.000066200 8 1 -0.000055706 0.000015259 0.000048204 9 1 -0.000001645 -0.000021136 0.000000249 10 1 0.000008529 -0.000029308 -0.000010087 11 1 0.000011878 -0.000025568 -0.000191730 12 6 0.000788455 0.000657777 0.002170241 13 8 0.000632337 -0.000412699 0.002050838 14 1 -0.001565973 0.000771026 -0.003292167 15 1 -0.000079067 0.000034179 -0.000059962 16 1 -0.000004458 0.000014741 0.000037275 17 1 0.000006835 0.000030764 -0.000019380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003181 RMS 0.001075634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004020302 RMS 0.000721737 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00071 0.01112 0.01756 0.01962 0.02006 Eigenvalues --- 0.02170 0.02335 0.02397 0.02595 0.02804 Eigenvalues --- 0.04288 0.06013 0.06504 0.11614 0.12740 Eigenvalues --- 0.13320 0.13960 0.14178 0.15234 0.15511 Eigenvalues --- 0.15686 0.15929 0.20194 0.20586 0.21281 Eigenvalues --- 0.21564 0.22370 0.30151 0.31482 0.31722 Eigenvalues --- 0.32456 0.33192 0.34011 0.34149 0.35178 Eigenvalues --- 0.35219 0.35317 0.35539 0.42272 0.43431 Eigenvalues --- 0.47014 0.47987 0.48625 0.875251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88888377D-04 EMin= 7.10079873D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02385404 RMS(Int)= 0.00121630 Iteration 2 RMS(Cart)= 0.00117514 RMS(Int)= 0.00026219 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00026218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026218 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85792 -0.00002 0.00000 0.00017 0.00017 2.85809 R2 2.07234 0.00003 0.00000 -0.00005 -0.00005 2.07228 R3 2.07493 -0.00002 0.00000 -0.00029 -0.00029 2.07464 R4 2.06729 -0.00000 0.00000 0.00004 0.00004 2.06733 R5 2.66316 0.00032 0.00000 0.00158 0.00161 2.66477 R6 2.64314 -0.00000 0.00000 -0.00018 -0.00018 2.64295 R7 2.64346 -0.00008 0.00000 0.00151 0.00154 2.64499 R8 2.83424 -0.00056 0.00000 -0.00487 -0.00487 2.82938 R9 2.63576 -0.00009 0.00000 -0.00093 -0.00092 2.63484 R10 2.05377 -0.00009 0.00000 -0.00030 -0.00030 2.05347 R11 2.63516 -0.00001 0.00000 0.00003 0.00001 2.63517 R12 2.05294 -0.00001 0.00000 -0.00001 -0.00001 2.05293 R13 2.63883 -0.00018 0.00000 -0.00025 -0.00027 2.63856 R14 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 R15 2.05522 0.00002 0.00000 -0.00001 -0.00001 2.05521 R16 2.29214 -0.00012 0.00000 0.00069 0.00069 2.29284 R17 2.10546 -0.00003 0.00000 -0.00060 -0.00060 2.10486 A1 1.94794 0.00007 0.00000 0.00110 0.00110 1.94905 A2 1.95097 -0.00005 0.00000 0.00039 0.00039 1.95136 A3 1.93728 0.00001 0.00000 -0.00093 -0.00093 1.93636 A4 1.86608 0.00003 0.00000 0.00020 0.00020 1.86629 A5 1.88143 -0.00007 0.00000 -0.00076 -0.00076 1.88067 A6 1.87640 0.00002 0.00000 -0.00005 -0.00005 1.87635 A7 2.11316 -0.00006 0.00000 0.00173 0.00170 2.11486 A8 2.10957 -0.00012 0.00000 -0.00229 -0.00231 2.10725 A9 2.06027 0.00018 0.00000 0.00050 0.00054 2.06081 A10 2.10567 -0.00017 0.00000 -0.00226 -0.00243 2.10324 A11 2.09931 0.00130 0.00000 0.00320 0.00290 2.10221 A12 2.07620 -0.00107 0.00000 -0.00339 -0.00367 2.07253 A13 2.10125 -0.00003 0.00000 0.00159 0.00164 2.10289 A14 2.08241 -0.00016 0.00000 -0.00309 -0.00311 2.07929 A15 2.09950 0.00019 0.00000 0.00149 0.00146 2.10096 A16 2.08524 0.00014 0.00000 -0.00054 -0.00054 2.08469 A17 2.09528 -0.00008 0.00000 0.00080 0.00080 2.09609 A18 2.10267 -0.00007 0.00000 -0.00026 -0.00026 2.10240 A19 2.09548 0.00005 0.00000 0.00021 0.00018 2.09566 A20 2.09771 -0.00002 0.00000 -0.00008 -0.00007 2.09764 A21 2.09000 -0.00003 0.00000 -0.00013 -0.00012 2.08988 A22 2.11817 -0.00017 0.00000 0.00016 0.00015 2.11832 A23 2.07659 0.00016 0.00000 0.00037 0.00037 2.07696 A24 2.08842 0.00001 0.00000 -0.00054 -0.00054 2.08789 A25 2.17333 -0.00057 0.00000 0.00146 0.00015 2.17348 A26 2.01078 0.00042 0.00000 0.00107 -0.00024 2.01054 A27 2.09793 0.00022 0.00000 0.00172 0.00041 2.09835 D1 -1.05100 -0.00009 0.00000 0.00269 0.00268 -1.04832 D2 2.06917 -0.00001 0.00000 -0.00085 -0.00084 2.06833 D3 1.03806 -0.00004 0.00000 0.00397 0.00397 1.04203 D4 -2.12496 0.00004 0.00000 0.00044 0.00044 -2.12452 D5 3.13295 -0.00005 0.00000 0.00354 0.00354 3.13648 D6 -0.03007 0.00003 0.00000 0.00001 0.00001 -0.03006 D7 -3.13603 -0.00040 0.00000 0.01444 0.01444 -3.12160 D8 -0.06310 0.00054 0.00000 -0.02775 -0.02781 -0.09091 D9 0.02639 -0.00047 0.00000 0.01792 0.01791 0.04430 D10 3.09933 0.00046 0.00000 -0.02428 -0.02434 3.07499 D11 3.13789 0.00010 0.00000 -0.00619 -0.00623 3.13167 D12 0.00018 0.00004 0.00000 -0.00300 -0.00301 -0.00284 D13 -0.02449 0.00017 0.00000 -0.00961 -0.00963 -0.03412 D14 3.12098 0.00012 0.00000 -0.00641 -0.00642 3.11456 D15 -0.01304 0.00053 0.00000 -0.01550 -0.01549 -0.02852 D16 3.13665 0.00041 0.00000 -0.01418 -0.01415 3.12250 D17 -3.08687 -0.00049 0.00000 0.02589 0.02580 -3.06107 D18 0.06281 -0.00060 0.00000 0.02721 0.02714 0.08995 D19 2.05718 0.00156 0.00000 0.04145 0.04148 2.09865 D20 -1.13605 0.00307 0.00000 0.13680 0.13679 -0.99926 D21 -1.15192 0.00252 0.00000 0.00000 0.00001 -1.15192 D22 1.93804 0.00402 0.00000 0.09535 0.09532 2.03336 D23 -0.00305 -0.00027 0.00000 0.00423 0.00422 0.00118 D24 3.14046 -0.00017 0.00000 0.00183 0.00183 -3.14089 D25 3.13037 -0.00015 0.00000 0.00287 0.00285 3.13322 D26 -0.00930 -0.00005 0.00000 0.00047 0.00046 -0.00885 D27 0.00511 -0.00003 0.00000 0.00415 0.00416 0.00927 D28 -3.13675 0.00005 0.00000 -0.00044 -0.00043 -3.13717 D29 -3.13841 -0.00013 0.00000 0.00656 0.00656 -3.13185 D30 0.00292 -0.00004 0.00000 0.00198 0.00197 0.00489 D31 0.00903 0.00008 0.00000 -0.00133 -0.00133 0.00770 D32 -3.13646 0.00013 0.00000 -0.00455 -0.00456 -3.14102 D33 -3.13230 -0.00001 0.00000 0.00323 0.00324 -3.12906 D34 0.00539 0.00005 0.00000 0.00001 0.00000 0.00539 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.138040 0.001800 NO RMS Displacement 0.023726 0.001200 NO Predicted change in Energy=-4.080736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058638 -0.391361 0.047879 2 6 0 0.000799 -0.133384 1.537028 3 6 0 1.165957 0.170153 2.271024 4 6 0 1.099952 0.382961 3.652844 5 6 0 -0.123921 0.331459 4.318838 6 6 0 -1.286538 0.064077 3.596772 7 6 0 -1.219200 -0.160573 2.220344 8 1 0 -2.130531 -0.367944 1.664213 9 1 0 -2.247365 0.025199 4.102979 10 1 0 -0.167906 0.498256 5.391420 11 1 0 2.014292 0.597809 4.199314 12 6 0 2.509744 0.130461 1.611937 13 8 0 3.262871 1.078032 1.527982 14 1 0 2.780005 -0.843745 1.144471 15 1 0 0.449893 0.475286 -0.498367 16 1 0 0.709389 -1.241926 -0.193661 17 1 0 -0.935947 -0.614758 -0.349234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512436 0.000000 3 C 2.546336 1.410134 0.000000 4 C 3.831408 2.439555 1.399669 0.000000 5 C 4.335538 2.823137 2.425561 1.394297 0.000000 6 C 3.822507 2.436959 2.789909 2.408353 1.394472 7 C 2.530955 1.398591 2.408510 2.779559 2.417728 8 H 2.721313 2.147967 3.394790 3.867108 3.400394 9 H 4.683482 3.415185 3.876575 3.396342 2.156247 10 H 5.421824 3.909446 3.409357 2.154856 1.086365 11 H 4.694407 3.417099 2.149620 1.086650 2.158051 12 C 2.954065 2.523892 1.497242 2.493305 3.782050 13 O 3.823210 3.479759 2.402791 3.110689 4.451585 14 H 2.968670 2.895289 2.214105 3.258730 4.459876 15 H 1.096605 2.171404 2.876695 4.202815 4.853391 16 H 1.097852 2.173994 2.876993 4.193852 4.851040 17 H 1.093985 2.160370 3.449614 4.599669 4.831730 6 7 8 9 10 6 C 0.000000 7 C 1.396265 0.000000 8 H 2.152614 1.087570 0.000000 9 H 1.086713 2.153126 2.473012 0.000000 10 H 2.158845 3.405143 4.300496 2.491588 0.000000 11 H 3.397559 3.866127 4.953683 4.301032 2.488577 12 C 4.284358 3.789443 4.667257 5.370889 4.646458 13 O 5.099521 4.701325 5.585534 6.172662 5.199281 14 H 4.834738 4.197364 4.960834 5.897650 5.341135 15 H 4.467040 3.252933 3.470789 5.352584 5.922144 16 H 4.478476 3.273560 3.504381 5.367412 5.915320 17 H 4.019290 2.624737 2.354128 4.685249 5.897779 11 12 13 14 15 11 H 0.000000 12 C 2.675520 0.000000 13 O 2.987571 1.213318 0.000000 14 H 3.463591 1.113842 2.018283 0.000000 15 H 4.952834 2.969052 3.518840 3.141366 0.000000 16 H 4.938181 2.895671 3.855714 2.497317 1.763236 17 H 5.555495 4.034146 4.900975 4.011470 1.769461 16 17 16 H 0.000000 17 H 1.767675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6051233 1.4951233 0.9797406 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7623272621 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.022700 0.002172 0.006245 Rot= 0.999997 0.000209 0.001851 0.001624 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.878250940 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059649 -0.000019363 0.000017475 2 6 -0.000055578 -0.000021013 0.000048370 3 6 0.001667253 -0.008064367 0.003537618 4 6 -0.000250870 0.004977600 -0.000787977 5 6 -0.000082899 0.000017836 0.000010361 6 6 0.000059890 0.000009010 0.000031664 7 6 -0.000060706 0.000019213 -0.000025688 8 1 0.000014543 -0.000000179 -0.000014411 9 1 -0.000010964 -0.000000540 -0.000005253 10 1 0.000017765 0.000003997 -0.000008901 11 1 0.000031602 0.000003564 -0.000018230 12 6 -0.004002698 0.004616655 -0.008206729 13 8 0.002674003 -0.001575799 0.005437489 14 1 0.000024341 0.000034563 0.000003719 15 1 0.000023727 0.000007784 -0.000003183 16 1 -0.000000652 -0.000008068 -0.000031408 17 1 0.000010891 -0.000000893 0.000015083 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206729 RMS 0.002212739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006820056 RMS 0.001018071 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.96D-04 DEPred=-4.08D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.2194D+00 5.5060D-01 Trust test= 9.70D-01 RLast= 1.84D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.01169 0.01757 0.01960 0.02009 Eigenvalues --- 0.02171 0.02336 0.02394 0.02595 0.02804 Eigenvalues --- 0.04314 0.06015 0.06499 0.11614 0.12729 Eigenvalues --- 0.13315 0.13957 0.14149 0.15186 0.15512 Eigenvalues --- 0.15679 0.15931 0.20191 0.20582 0.21279 Eigenvalues --- 0.21554 0.22370 0.30147 0.31476 0.31716 Eigenvalues --- 0.32454 0.33191 0.34011 0.34149 0.35178 Eigenvalues --- 0.35219 0.35317 0.35540 0.42265 0.43421 Eigenvalues --- 0.47008 0.47987 0.48623 0.875281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.03898121D-07 EMin= 7.10070090D-04 Quartic linear search produced a step of -0.00214. Iteration 1 RMS(Cart)= 0.00282637 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85809 0.00000 -0.00000 0.00004 0.00004 2.85813 R2 2.07228 0.00002 0.00000 -0.00001 -0.00001 2.07228 R3 2.07464 0.00001 0.00000 0.00009 0.00009 2.07473 R4 2.06733 -0.00001 -0.00000 -0.00004 -0.00004 2.06729 R5 2.66477 0.00005 -0.00000 0.00012 0.00012 2.66488 R6 2.64295 0.00001 0.00000 0.00001 0.00001 2.64296 R7 2.64499 -0.00005 -0.00000 0.00001 0.00001 2.64500 R8 2.82938 -0.00003 0.00001 -0.00021 -0.00020 2.82917 R9 2.63484 0.00003 0.00000 0.00008 0.00008 2.63492 R10 2.05347 0.00002 0.00000 0.00006 0.00006 2.05353 R11 2.63517 0.00000 -0.00000 -0.00011 -0.00011 2.63506 R12 2.05293 -0.00001 0.00000 -0.00003 -0.00003 2.05290 R13 2.63856 0.00005 0.00000 0.00004 0.00004 2.63860 R14 2.05359 0.00001 -0.00000 0.00002 0.00002 2.05361 R15 2.05521 -0.00000 0.00000 -0.00002 -0.00002 2.05519 R16 2.29284 0.00005 -0.00000 0.00009 0.00009 2.29293 R17 2.10486 -0.00003 0.00000 -0.00009 -0.00009 2.10477 A1 1.94905 -0.00001 -0.00000 0.00006 0.00006 1.94910 A2 1.95136 0.00004 -0.00000 0.00010 0.00010 1.95146 A3 1.93636 -0.00002 0.00000 -0.00013 -0.00013 1.93623 A4 1.86629 -0.00002 -0.00000 0.00002 0.00002 1.86631 A5 1.88067 0.00001 0.00000 0.00012 0.00012 1.88079 A6 1.87635 -0.00001 0.00000 -0.00017 -0.00017 1.87618 A7 2.11486 0.00010 -0.00000 0.00016 0.00016 2.11502 A8 2.10725 -0.00004 0.00000 -0.00025 -0.00024 2.10701 A9 2.06081 -0.00006 -0.00000 0.00009 0.00009 2.06090 A10 2.10324 0.00011 0.00001 -0.00028 -0.00027 2.10296 A11 2.10221 0.00018 -0.00001 0.00103 0.00103 2.10323 A12 2.07253 -0.00011 0.00001 -0.00066 -0.00065 2.07187 A13 2.10289 -0.00004 -0.00000 0.00022 0.00022 2.10311 A14 2.07929 -0.00001 0.00001 -0.00032 -0.00031 2.07898 A15 2.10096 0.00005 -0.00000 0.00009 0.00009 2.10105 A16 2.08469 -0.00001 0.00000 -0.00006 -0.00006 2.08463 A17 2.09609 -0.00001 -0.00000 -0.00014 -0.00014 2.09595 A18 2.10240 0.00002 0.00000 0.00020 0.00020 2.10260 A19 2.09566 0.00004 -0.00000 -0.00004 -0.00004 2.09562 A20 2.09764 -0.00001 0.00000 0.00010 0.00010 2.09774 A21 2.08988 -0.00003 0.00000 -0.00006 -0.00006 2.08981 A22 2.11832 -0.00001 -0.00000 0.00004 0.00004 2.11836 A23 2.07696 -0.00002 -0.00000 -0.00016 -0.00016 2.07680 A24 2.08789 0.00003 0.00000 0.00012 0.00012 2.08800 A25 2.17348 0.00009 -0.00000 -0.00021 -0.00021 2.17327 A26 2.01054 0.00010 0.00000 0.00047 0.00047 2.01101 A27 2.09835 0.00003 -0.00000 -0.00027 -0.00027 2.09808 D1 -1.04832 -0.00002 -0.00001 0.00643 0.00643 -1.04189 D2 2.06833 0.00003 0.00000 0.00640 0.00640 2.07472 D3 1.04203 -0.00002 -0.00001 0.00657 0.00656 1.04858 D4 -2.12452 0.00003 -0.00000 0.00653 0.00653 -2.11799 D5 3.13648 -0.00002 -0.00001 0.00633 0.00632 -3.14038 D6 -0.03006 0.00003 -0.00000 0.00629 0.00629 -0.02377 D7 -3.12160 -0.00075 -0.00003 0.00080 0.00077 -3.12082 D8 -0.09091 0.00108 0.00006 0.00174 0.00180 -0.08911 D9 0.04430 -0.00081 -0.00004 0.00084 0.00081 0.04511 D10 3.07499 0.00103 0.00005 0.00178 0.00183 3.07682 D11 3.13167 0.00026 0.00001 -0.00038 -0.00037 3.13130 D12 -0.00284 0.00015 0.00001 -0.00043 -0.00043 -0.00326 D13 -0.03412 0.00031 0.00002 -0.00041 -0.00039 -0.03451 D14 3.11456 0.00020 0.00001 -0.00047 -0.00045 3.11411 D15 -0.02852 0.00083 0.00003 -0.00077 -0.00074 -0.02926 D16 3.12250 0.00073 0.00003 0.00002 0.00005 3.12255 D17 -3.06107 -0.00099 -0.00006 -0.00180 -0.00185 -3.06293 D18 0.08995 -0.00109 -0.00006 -0.00101 -0.00106 0.08889 D19 2.09865 0.00500 -0.00009 -0.00094 -0.00103 2.09762 D20 -0.99926 -0.00091 -0.00029 -0.00071 -0.00100 -1.00026 D21 -1.15192 0.00682 -0.00000 0.00000 -0.00000 -1.15192 D22 2.03336 0.00091 -0.00020 0.00023 0.00003 2.03338 D23 0.00118 -0.00033 -0.00001 0.00024 0.00023 0.00141 D24 -3.14089 -0.00022 -0.00000 0.00048 0.00047 -3.14042 D25 3.13322 -0.00024 -0.00001 -0.00056 -0.00057 3.13265 D26 -0.00885 -0.00012 -0.00000 -0.00033 -0.00033 -0.00918 D27 0.00927 -0.00017 -0.00001 0.00020 0.00019 0.00946 D28 -3.13717 0.00006 0.00000 0.00034 0.00034 -3.13684 D29 -3.13185 -0.00028 -0.00001 -0.00004 -0.00005 -3.13190 D30 0.00489 -0.00005 -0.00000 0.00010 0.00010 0.00499 D31 0.00770 0.00017 0.00000 -0.00011 -0.00011 0.00760 D32 -3.14102 0.00029 0.00001 -0.00006 -0.00005 -3.14107 D33 -3.12906 -0.00005 -0.00001 -0.00025 -0.00026 -3.12932 D34 0.00539 0.00006 -0.00000 -0.00020 -0.00020 0.00520 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.011220 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-4.403161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058126 -0.392391 0.047854 2 6 0 0.000741 -0.133873 1.536948 3 6 0 1.166079 0.169777 2.270730 4 6 0 1.100038 0.382083 3.652631 5 6 0 -0.123809 0.330884 4.318781 6 6 0 -1.286506 0.064002 3.596769 7 6 0 -1.219241 -0.160673 2.220318 8 1 0 -2.130566 -0.367716 1.664080 9 1 0 -2.247413 0.025642 4.102885 10 1 0 -0.167494 0.497769 5.391344 11 1 0 2.014520 0.597066 4.198874 12 6 0 2.510125 0.132348 1.612283 13 8 0 3.261710 1.081271 1.529093 14 1 0 2.782520 -0.841041 1.144464 15 1 0 0.455427 0.471608 -0.498214 16 1 0 0.703452 -1.247285 -0.193165 17 1 0 -0.937579 -0.609471 -0.349893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512457 0.000000 3 C 2.546522 1.410196 0.000000 4 C 3.831424 2.439422 1.399674 0.000000 5 C 4.335555 2.823137 2.425754 1.394338 0.000000 6 C 3.822450 2.437010 2.790115 2.408295 1.394413 7 C 2.530802 1.398595 2.408629 2.779417 2.417673 8 H 2.720876 2.147863 3.394819 3.866955 3.400375 9 H 4.683325 3.415211 3.876789 3.396351 2.156264 10 H 5.421824 3.909430 3.409432 2.154795 1.086348 11 H 4.694409 3.416933 2.149458 1.086682 2.158167 12 C 2.955519 2.524591 1.497135 2.492736 3.781819 13 O 3.824749 3.480023 2.402606 3.109841 4.450526 14 H 2.970886 2.896968 2.214296 3.258478 4.460543 15 H 1.096601 2.171459 2.874575 4.201554 4.853736 16 H 1.097898 2.174117 2.879735 4.195507 4.851045 17 H 1.093962 2.160279 3.449677 4.599485 4.831460 6 7 8 9 10 6 C 0.000000 7 C 1.396288 0.000000 8 H 2.152698 1.087558 0.000000 9 H 1.086723 2.153115 2.473086 0.000000 10 H 2.158898 3.405161 4.300607 2.491805 0.000000 11 H 3.397567 3.866014 4.953557 4.301140 2.488580 12 C 4.284538 3.789953 4.667844 5.371094 4.645910 13 O 5.098666 4.700973 5.585198 6.171644 5.197778 14 H 4.836308 4.199340 4.963109 5.899459 5.341440 15 H 4.468709 3.254952 3.473808 5.354842 5.922466 16 H 4.476942 3.271449 3.500666 5.365071 5.915278 17 H 4.018888 2.624260 2.353243 4.684684 5.897526 11 12 13 14 15 11 H 0.000000 12 C 2.674330 0.000000 13 O 2.986247 1.213365 0.000000 14 H 3.462282 1.113795 2.018129 0.000000 15 H 4.950672 2.964976 3.515237 3.136367 0.000000 16 H 4.940703 2.902947 3.864329 2.505356 1.763283 17 H 5.555349 4.035727 4.901349 4.015702 1.769518 16 17 16 H 0.000000 17 H 1.767584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6039914 1.4953605 0.9797838 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7556577620 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000059 0.000181 0.000149 Rot= 1.000000 -0.000041 0.000003 -0.000252 Ang= -0.03 deg. 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) = -384.878251349 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009735 -0.000000812 0.000010540 2 6 0.000010853 -0.000000782 -0.000000169 3 6 0.001552015 -0.008034051 0.003655586 4 6 -0.000243642 0.005038040 -0.000775393 5 6 -0.000010949 0.000004265 0.000000232 6 6 0.000016582 0.000000513 0.000007043 7 6 -0.000012761 0.000001907 -0.000007294 8 1 0.000003422 -0.000000980 -0.000004887 9 1 -0.000002163 -0.000002515 -0.000000976 10 1 0.000001861 -0.000002184 0.000001926 11 1 -0.000000475 -0.000000858 -0.000001986 12 6 -0.003942156 0.004594070 -0.008327964 13 8 0.002623769 -0.001599785 0.005457760 14 1 -0.000002931 -0.000000008 -0.000002825 15 1 0.000007141 -0.000000102 -0.000008279 16 1 0.000007823 0.000002765 -0.000003326 17 1 0.000001344 0.000000519 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327964 RMS 0.002221082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006816589 RMS 0.001016968 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 50 out of 61 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 DE= -4.09D-07 DEPred=-4.40D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.63D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00072 0.01156 0.01752 0.01949 0.02006 Eigenvalues --- 0.02169 0.02343 0.02376 0.02599 0.02793 Eigenvalues --- 0.04323 0.06016 0.06484 0.11614 0.12696 Eigenvalues --- 0.13358 0.13911 0.14261 0.15453 0.15629 Eigenvalues --- 0.15805 0.15976 0.20302 0.20656 0.21272 Eigenvalues --- 0.21818 0.22428 0.30151 0.31572 0.31721 Eigenvalues --- 0.32466 0.33190 0.34023 0.34163 0.35180 Eigenvalues --- 0.35221 0.35318 0.35540 0.42305 0.43578 Eigenvalues --- 0.47171 0.47989 0.48606 0.875181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.02141250D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93031 0.06969 Iteration 1 RMS(Cart)= 0.00019685 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85813 0.00000 -0.00000 -0.00000 -0.00000 2.85813 R2 2.07228 0.00001 0.00000 0.00002 0.00002 2.07230 R3 2.07473 0.00000 -0.00001 0.00001 0.00001 2.07473 R4 2.06729 -0.00000 0.00000 -0.00001 -0.00000 2.06729 R5 2.66488 -0.00005 -0.00001 -0.00000 -0.00001 2.66487 R6 2.64296 -0.00000 -0.00000 -0.00000 -0.00000 2.64296 R7 2.64500 -0.00003 -0.00000 0.00001 0.00000 2.64500 R8 2.82917 0.00000 0.00001 -0.00000 0.00001 2.82919 R9 2.63492 0.00000 -0.00001 0.00001 0.00001 2.63492 R10 2.05353 -0.00000 -0.00000 0.00000 -0.00000 2.05353 R11 2.63506 0.00004 0.00001 -0.00001 -0.00000 2.63506 R12 2.05290 0.00000 0.00000 0.00000 0.00000 2.05290 R13 2.63860 0.00005 -0.00000 0.00003 0.00002 2.63862 R14 2.05361 0.00000 -0.00000 0.00000 0.00000 2.05361 R15 2.05519 -0.00000 0.00000 -0.00000 -0.00000 2.05519 R16 2.29293 -0.00000 -0.00001 0.00001 0.00000 2.29293 R17 2.10477 0.00000 0.00001 -0.00001 -0.00000 2.10477 A1 1.94910 0.00001 -0.00000 0.00005 0.00004 1.94915 A2 1.95146 0.00000 -0.00001 0.00001 0.00000 1.95146 A3 1.93623 0.00000 0.00001 0.00001 0.00002 1.93624 A4 1.86631 -0.00001 -0.00000 -0.00009 -0.00009 1.86622 A5 1.88079 -0.00000 -0.00001 0.00001 0.00000 1.88080 A6 1.87618 0.00000 0.00001 0.00001 0.00002 1.87620 A7 2.11502 0.00004 -0.00001 -0.00001 -0.00002 2.11500 A8 2.10701 0.00004 0.00002 -0.00000 0.00001 2.10703 A9 2.06090 -0.00008 -0.00001 0.00001 0.00001 2.06090 A10 2.10296 0.00018 0.00002 0.00001 0.00003 2.10300 A11 2.10323 -0.00003 -0.00007 -0.00007 -0.00014 2.10309 A12 2.07187 0.00002 0.00005 0.00007 0.00012 2.07199 A13 2.10311 -0.00009 -0.00002 -0.00001 -0.00003 2.10309 A14 2.07898 0.00005 0.00002 -0.00002 -0.00000 2.07898 A15 2.10105 0.00005 -0.00001 0.00003 0.00003 2.10108 A16 2.08463 -0.00001 0.00000 -0.00001 -0.00001 2.08463 A17 2.09595 0.00000 0.00001 -0.00002 -0.00001 2.09594 A18 2.10260 0.00001 -0.00001 0.00003 0.00002 2.10262 A19 2.09562 0.00004 0.00000 0.00003 0.00003 2.09565 A20 2.09774 -0.00002 -0.00001 0.00000 -0.00001 2.09774 A21 2.08981 -0.00002 0.00000 -0.00003 -0.00003 2.08978 A22 2.11836 -0.00001 -0.00000 -0.00003 -0.00004 2.11832 A23 2.07680 -0.00000 0.00001 -0.00002 -0.00001 2.07679 A24 2.08800 0.00001 -0.00001 0.00006 0.00005 2.08805 A25 2.17327 0.00007 0.00001 -0.00005 -0.00003 2.17324 A26 2.01101 0.00008 -0.00003 0.00004 0.00001 2.01102 A27 2.09808 0.00008 0.00002 0.00001 0.00002 2.09810 D1 -1.04189 -0.00003 -0.00045 -0.00000 -0.00045 -1.04234 D2 2.07472 0.00004 -0.00045 -0.00000 -0.00045 2.07428 D3 1.04858 -0.00004 -0.00046 -0.00008 -0.00053 1.04805 D4 -2.11799 0.00003 -0.00045 -0.00007 -0.00053 -2.11851 D5 -3.14038 -0.00003 -0.00044 -0.00006 -0.00050 -3.14088 D6 -0.02377 0.00003 -0.00044 -0.00005 -0.00049 -0.02426 D7 -3.12082 -0.00076 -0.00005 0.00006 0.00000 -3.12082 D8 -0.08911 0.00107 -0.00013 0.00023 0.00010 -0.08900 D9 0.04511 -0.00083 -0.00006 0.00005 -0.00000 0.04510 D10 3.07682 0.00100 -0.00013 0.00023 0.00010 3.07692 D11 3.13130 0.00026 0.00003 -0.00005 -0.00003 3.13127 D12 -0.00326 0.00014 0.00003 0.00000 0.00003 -0.00323 D13 -0.03451 0.00032 0.00003 -0.00005 -0.00002 -0.03454 D14 3.11411 0.00021 0.00003 0.00001 0.00004 3.11415 D15 -0.02926 0.00085 0.00005 -0.00004 0.00001 -0.02926 D16 3.12255 0.00073 -0.00000 -0.00001 -0.00002 3.12254 D17 -3.06293 -0.00094 0.00013 -0.00021 -0.00008 -3.06300 D18 0.08889 -0.00106 0.00007 -0.00017 -0.00010 0.08879 D19 2.09762 0.00501 0.00007 -0.00016 -0.00009 2.09753 D20 -1.00026 -0.00090 0.00007 -0.00005 0.00002 -1.00025 D21 -1.15192 0.00682 0.00000 0.00000 0.00000 -1.15192 D22 2.03338 0.00091 -0.00000 0.00011 0.00011 2.03349 D23 0.00141 -0.00034 -0.00002 0.00003 0.00002 0.00143 D24 -3.14042 -0.00023 -0.00003 -0.00004 -0.00007 -3.14049 D25 3.13265 -0.00022 0.00004 0.00000 0.00004 3.13269 D26 -0.00918 -0.00011 0.00002 -0.00007 -0.00005 -0.00923 D27 0.00946 -0.00017 -0.00001 -0.00003 -0.00004 0.00941 D28 -3.13684 0.00006 -0.00002 -0.00004 -0.00007 -3.13690 D29 -3.13190 -0.00028 0.00000 0.00004 0.00005 -3.13186 D30 0.00499 -0.00005 -0.00001 0.00003 0.00002 0.00502 D31 0.00760 0.00018 0.00001 0.00004 0.00005 0.00764 D32 -3.14107 0.00029 0.00000 -0.00002 -0.00002 -3.14109 D33 -3.12932 -0.00005 0.00002 0.00005 0.00007 -3.12925 D34 0.00520 0.00006 0.00001 -0.00001 0.00001 0.00520 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.582546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5125 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4102 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4971 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3943 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2134 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1138 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.6754 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8101 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9376 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9315 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7614 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1817 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7228 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0806 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.491 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 120.5065 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7096 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4995 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 119.1167 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3812 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4407 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0891 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4702 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0702 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1918 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7375 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3731 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9919 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6339 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.5194 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.2224 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.211 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -59.6959 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 118.873 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.0794 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -121.3517 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.9306 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -1.3617 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.8101 -DE/DX = -0.0008 ! ! D8 D(1,2,3,12) -5.1055 -DE/DX = 0.0011 ! ! D9 D(7,2,3,4) 2.5843 -DE/DX = -0.0008 ! ! D10 D(7,2,3,12) 176.2888 -DE/DX = 0.001 ! ! D11 D(1,2,7,6) 179.4102 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.1869 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.9775 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.4254 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.6766 -DE/DX = 0.0008 ! ! D16 D(2,3,4,11) 178.9091 -DE/DX = 0.0007 ! ! D17 D(12,3,4,5) -175.4928 -DE/DX = -0.0009 ! ! D18 D(12,3,4,11) 5.093 -DE/DX = -0.0011 ! ! D19 D(2,3,12,13) 120.1849 -DE/DX = 0.005 ! ! D20 D(2,3,12,14) -57.3108 -DE/DX = -0.0009 ! ! D21 D(4,3,12,13) -65.9999 -DE/DX = 0.0068 ! ! D22 D(4,3,12,14) 116.5044 -DE/DX = 0.0009 ! ! D23 D(3,4,5,6) 0.0808 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) -179.9326 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.4876 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.5258 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.5418 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.7274 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.4447 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.2861 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.4352 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9702 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.2968 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.2978 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00997984 RMS(Int)= 0.00772322 Iteration 2 RMS(Cart)= 0.00020378 RMS(Int)= 0.00772024 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00772024 Iteration 1 RMS(Cart)= 0.00419685 RMS(Int)= 0.00327341 Iteration 2 RMS(Cart)= 0.00177449 RMS(Int)= 0.00365117 Iteration 3 RMS(Cart)= 0.00075163 RMS(Int)= 0.00400271 Iteration 4 RMS(Cart)= 0.00031864 RMS(Int)= 0.00417702 Iteration 5 RMS(Cart)= 0.00013513 RMS(Int)= 0.00425482 Iteration 6 RMS(Cart)= 0.00005731 RMS(Int)= 0.00428847 Iteration 7 RMS(Cart)= 0.00002431 RMS(Int)= 0.00430286 Iteration 8 RMS(Cart)= 0.00001031 RMS(Int)= 0.00430898 Iteration 9 RMS(Cart)= 0.00000437 RMS(Int)= 0.00431158 Iteration 10 RMS(Cart)= 0.00000186 RMS(Int)= 0.00431269 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00431316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051440 -0.395672 0.044471 2 6 0 -0.002439 -0.139304 1.534066 3 6 0 1.164418 0.159956 2.266705 4 6 0 1.101797 0.384396 3.646593 5 6 0 -0.120573 0.334343 4.315563 6 6 0 -1.284555 0.062679 3.596896 7 6 0 -1.220740 -0.164788 2.220466 8 1 0 -2.133601 -0.371393 1.666587 9 1 0 -2.244390 0.025954 4.105167 10 1 0 -0.162468 0.507260 5.387246 11 1 0 2.017034 0.606013 4.188907 12 6 0 2.505371 0.140407 1.601182 13 8 0 3.283358 1.071778 1.594665 14 1 0 2.786948 -0.828333 1.129160 15 1 0 0.449237 0.468400 -0.501143 16 1 0 0.694751 -1.251349 -0.199162 17 1 0 -0.945458 -0.610346 -0.351586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512456 0.000000 3 C 2.546717 1.409919 0.000000 4 C 3.832367 2.440567 1.399423 0.000000 5 C 4.336443 2.824008 2.424754 1.394351 0.000000 6 C 3.822917 2.437188 2.788608 2.408453 1.394682 7 C 2.531147 1.398589 2.407608 2.780220 2.418456 8 H 2.721444 2.147854 3.394024 3.867743 3.401090 9 H 4.683787 3.415291 3.875289 3.396430 2.156378 10 H 5.422756 3.910325 3.408668 2.154839 1.086351 11 H 4.695027 3.417886 2.149600 1.086682 2.158521 12 C 2.955081 2.524253 1.497150 2.492641 3.781674 13 O 3.873216 3.502407 2.402700 3.072803 4.419711 14 H 2.974348 2.901619 2.214346 3.263114 4.467512 15 H 1.096612 2.171495 2.875344 4.199596 4.852145 16 H 1.097902 2.174120 2.879734 4.198950 4.854062 17 H 1.093962 2.160289 3.449694 4.600674 4.832716 6 7 8 9 10 6 C 0.000000 7 C 1.396557 0.000000 8 H 2.152995 1.087558 0.000000 9 H 1.086725 2.153216 2.473223 0.000000 10 H 2.159186 3.405890 4.301243 2.491943 0.000000 11 H 3.397967 3.866792 4.954310 4.301536 2.489177 12 C 4.283977 3.789534 4.667577 5.370593 4.646098 13 O 5.088521 4.712497 5.606368 6.160549 5.155198 14 H 4.843631 4.206282 4.970857 5.907689 5.349220 15 H 4.468173 3.255289 3.474962 5.354389 5.920204 16 H 4.478211 3.271746 3.500702 5.366312 5.919078 17 H 4.019758 2.624834 2.354103 4.685589 5.898839 11 12 13 14 15 11 H 0.000000 12 C 2.674244 0.000000 13 O 2.924142 1.213572 0.000000 14 H 3.465857 1.113798 2.018300 0.000000 15 H 4.947069 2.958891 3.576132 3.131181 0.000000 16 H 4.945035 2.908018 3.913518 2.514094 1.763238 17 H 5.556254 4.035487 4.949780 4.021316 1.769530 16 17 16 H 0.000000 17 H 1.767599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5844824 1.5030559 0.9785801 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7341553736 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.017829 0.007330 0.004239 Rot= 0.999997 -0.000994 0.001833 0.001019 Ang= -0.27 deg. 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) = -384.879180414 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056286 -0.000093184 0.000042373 2 6 -0.000434799 -0.000694825 0.000733727 3 6 0.001144400 -0.005048544 -0.000304236 4 6 -0.000188782 0.004655559 -0.000401191 5 6 0.000046433 -0.000203117 -0.000195577 6 6 0.000090005 0.000137235 -0.000167892 7 6 -0.000156694 -0.000167572 -0.000028311 8 1 -0.000051816 0.000006555 0.000051454 9 1 -0.000004468 -0.000021303 -0.000000714 10 1 0.000000139 -0.000028512 -0.000009017 11 1 0.000013988 -0.000039575 -0.000210314 12 6 0.000144816 0.001119555 0.000987278 13 8 0.000923634 -0.000860703 0.002682683 14 1 -0.001503670 0.001158943 -0.003160556 15 1 -0.000070069 0.000019992 -0.000048247 16 1 -0.000011927 0.000028369 0.000035559 17 1 0.000002524 0.000031127 -0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048544 RMS 0.001211639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004108365 RMS 0.000791071 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00072 0.01149 0.01751 0.01948 0.02006 Eigenvalues --- 0.02168 0.02343 0.02375 0.02599 0.02794 Eigenvalues --- 0.04315 0.06016 0.06484 0.11614 0.12698 Eigenvalues --- 0.13358 0.13912 0.14259 0.15458 0.15629 Eigenvalues --- 0.15807 0.15968 0.20302 0.20659 0.21276 Eigenvalues --- 0.21822 0.22429 0.30151 0.31576 0.31723 Eigenvalues --- 0.32466 0.33190 0.34023 0.34163 0.35180 Eigenvalues --- 0.35221 0.35318 0.35540 0.42310 0.43583 Eigenvalues --- 0.47172 0.47990 0.48607 0.875181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.39451608D-04 EMin= 7.23060405D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02157328 RMS(Int)= 0.00106891 Iteration 2 RMS(Cart)= 0.00103049 RMS(Int)= 0.00024336 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00024336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024336 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85813 -0.00002 0.00000 0.00021 0.00021 2.85834 R2 2.07230 0.00001 0.00000 -0.00006 -0.00006 2.07223 R3 2.07473 -0.00004 0.00000 -0.00023 -0.00023 2.07450 R4 2.06729 -0.00001 0.00000 -0.00002 -0.00002 2.06727 R5 2.66436 0.00035 0.00000 0.00182 0.00184 2.66620 R6 2.64295 0.00001 0.00000 -0.00013 -0.00013 2.64282 R7 2.64453 -0.00005 0.00000 0.00158 0.00160 2.64613 R8 2.82920 -0.00063 0.00000 -0.00527 -0.00527 2.82393 R9 2.63494 -0.00010 0.00000 -0.00088 -0.00088 2.63406 R10 2.05353 -0.00010 0.00000 -0.00023 -0.00023 2.05331 R11 2.63557 -0.00002 0.00000 -0.00011 -0.00012 2.63544 R12 2.05291 -0.00001 0.00000 -0.00006 -0.00006 2.05285 R13 2.63911 -0.00020 0.00000 -0.00025 -0.00027 2.63885 R14 2.05361 0.00000 0.00000 0.00004 0.00004 2.05366 R15 2.05519 0.00002 0.00000 -0.00004 -0.00004 2.05515 R16 2.29332 -0.00008 0.00000 0.00088 0.00088 2.29420 R17 2.10477 -0.00005 0.00000 -0.00080 -0.00080 2.10397 A1 1.94915 0.00006 0.00000 0.00103 0.00103 1.95017 A2 1.95146 -0.00004 0.00000 0.00068 0.00068 1.95213 A3 1.93624 -0.00001 0.00000 -0.00117 -0.00117 1.93508 A4 1.86622 0.00002 0.00000 0.00006 0.00006 1.86628 A5 1.88080 -0.00006 0.00000 -0.00046 -0.00046 1.88034 A6 1.87620 0.00002 0.00000 -0.00018 -0.00018 1.87602 A7 2.11563 -0.00002 0.00000 0.00208 0.00207 2.11769 A8 2.10750 -0.00015 0.00000 -0.00270 -0.00272 2.10478 A9 2.05982 0.00017 0.00000 0.00056 0.00058 2.06040 A10 2.10527 -0.00018 0.00000 -0.00263 -0.00275 2.10251 A11 2.10308 0.00122 0.00000 0.00415 0.00395 2.10703 A12 2.07202 -0.00096 0.00000 -0.00390 -0.00408 2.06793 A13 2.10197 -0.00002 0.00000 0.00191 0.00193 2.10390 A14 2.07957 -0.00018 0.00000 -0.00369 -0.00371 2.07586 A15 2.10161 0.00021 0.00000 0.00177 0.00176 2.10337 A16 2.08451 0.00013 0.00000 -0.00065 -0.00065 2.08386 A17 2.09600 -0.00006 0.00000 0.00069 0.00069 2.09669 A18 2.10267 -0.00007 0.00000 -0.00004 -0.00004 2.10264 A19 2.09608 0.00007 0.00000 0.00022 0.00019 2.09627 A20 2.09753 -0.00003 0.00000 0.00009 0.00009 2.09762 A21 2.08958 -0.00004 0.00000 -0.00031 -0.00030 2.08928 A22 2.11828 -0.00015 0.00000 0.00023 0.00022 2.11850 A23 2.07679 0.00015 0.00000 0.00018 0.00018 2.07698 A24 2.08810 0.00000 0.00000 -0.00042 -0.00042 2.08768 A25 2.17312 -0.00061 0.00000 0.00037 -0.00085 2.17226 A26 2.01106 0.00039 0.00000 0.00196 0.00073 2.01179 A27 2.09805 0.00025 0.00000 0.00142 0.00019 2.09825 D1 -1.04284 -0.00009 0.00000 0.00785 0.00785 -1.03499 D2 2.07477 0.00000 0.00000 0.00473 0.00473 2.07951 D3 1.04755 -0.00005 0.00000 0.00911 0.00910 1.05666 D4 -2.11802 0.00005 0.00000 0.00598 0.00599 -2.11203 D5 -3.14137 -0.00005 0.00000 0.00854 0.00854 -3.13284 D6 -0.02376 0.00004 0.00000 0.00541 0.00542 -0.01834 D7 -3.13252 -0.00052 0.00000 0.01317 0.01317 -3.11936 D8 -0.07268 0.00068 0.00000 -0.02144 -0.02150 -0.09417 D9 0.03241 -0.00061 0.00000 0.01626 0.01625 0.04866 D10 3.09226 0.00059 0.00000 -0.01835 -0.01841 3.07385 D11 3.13525 0.00015 0.00000 -0.00532 -0.00535 3.12990 D12 -0.00101 0.00007 0.00000 -0.00276 -0.00278 -0.00379 D13 -0.02958 0.00024 0.00000 -0.00832 -0.00835 -0.03792 D14 3.11735 0.00016 0.00000 -0.00577 -0.00578 3.11158 D15 -0.01624 0.00065 0.00000 -0.01439 -0.01438 -0.03062 D16 3.13375 0.00052 0.00000 -0.01260 -0.01257 3.12118 D17 -3.07752 -0.00062 0.00000 0.01924 0.01915 -3.05837 D18 0.07247 -0.00076 0.00000 0.02103 0.02096 0.09343 D19 2.17460 0.00218 0.00000 0.03391 0.03394 2.20854 D20 -1.01407 0.00290 0.00000 0.12621 0.12620 -0.88787 D21 -1.04720 0.00339 0.00000 0.00000 0.00001 -1.04719 D22 2.04731 0.00411 0.00000 0.09230 0.09226 2.13958 D23 -0.00378 -0.00031 0.00000 0.00407 0.00407 0.00028 D24 3.13921 -0.00020 0.00000 0.00217 0.00217 3.14138 D25 3.12930 -0.00017 0.00000 0.00223 0.00220 3.13150 D26 -0.01089 -0.00006 0.00000 0.00032 0.00031 -0.01058 D27 0.00682 -0.00006 0.00000 0.00395 0.00397 0.01078 D28 -3.13598 0.00005 0.00000 -0.00019 -0.00018 -3.13616 D29 -3.13618 -0.00017 0.00000 0.00587 0.00586 -3.13031 D30 0.00421 -0.00005 0.00000 0.00173 0.00172 0.00593 D31 0.01032 0.00010 0.00000 -0.00173 -0.00172 0.00859 D32 -3.13664 0.00017 0.00000 -0.00429 -0.00431 -3.14095 D33 -3.13008 -0.00002 0.00000 0.00239 0.00240 -3.12767 D34 0.00615 0.00006 0.00000 -0.00017 -0.00018 0.00597 Item Value Threshold Converged? Maximum Force 0.003661 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.127992 0.001800 NO RMS Displacement 0.021525 0.001200 NO Predicted change in Energy=-3.807164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055217 -0.402049 0.047577 2 6 0 0.001578 -0.137118 1.535797 3 6 0 1.166546 0.175002 2.267946 4 6 0 1.100034 0.390878 3.649876 5 6 0 -0.122484 0.336735 4.317282 6 6 0 -1.284661 0.064455 3.596059 7 6 0 -1.217796 -0.164064 2.220091 8 1 0 -2.129150 -0.375081 1.665431 9 1 0 -2.245286 0.024216 4.102617 10 1 0 -0.166297 0.505079 5.389586 11 1 0 2.015463 0.610819 4.192308 12 6 0 2.510908 0.136396 1.616548 13 8 0 3.305042 1.054637 1.625109 14 1 0 2.743291 -0.800325 1.061430 15 1 0 0.453570 0.457979 -0.503920 16 1 0 0.696604 -1.260219 -0.191772 17 1 0 -0.942448 -0.617341 -0.346182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512569 0.000000 3 C 2.549134 1.410891 0.000000 4 C 3.833658 2.440229 1.400270 0.000000 5 C 4.336792 2.824285 2.426424 1.393884 0.000000 6 C 3.821600 2.437155 2.790076 2.407534 1.394617 7 C 2.529233 1.398520 2.408806 2.779313 2.418413 8 H 2.718389 2.147890 3.395177 3.866826 3.400839 9 H 4.681599 3.415112 3.876771 3.395671 2.156395 10 H 5.423008 3.910536 3.410287 2.154814 1.086322 11 H 4.695452 3.416460 2.147967 1.086562 2.159064 12 C 2.963446 2.525484 1.494362 2.487920 3.777413 13 O 3.895113 3.512994 2.400033 3.066320 4.417138 14 H 2.900390 2.860395 2.212028 3.289272 4.483988 15 H 1.096578 2.172299 2.876048 4.204335 4.857008 16 H 1.097780 2.174606 2.886334 4.200850 4.853116 17 H 1.093953 2.159547 3.450990 4.599643 4.830166 6 7 8 9 10 6 C 0.000000 7 C 1.396417 0.000000 8 H 2.152598 1.087539 0.000000 9 H 1.086748 2.152926 2.472408 0.000000 10 H 2.159080 3.405746 4.300791 2.491931 0.000000 11 H 3.397771 3.865754 4.953274 4.301876 2.490930 12 C 4.281353 3.789166 4.668419 5.367914 4.641030 13 O 5.092198 4.721790 5.619266 6.164897 5.150096 14 H 4.837002 4.175828 4.928116 5.900389 5.376125 15 H 4.470586 3.255862 3.474265 5.356506 5.926201 16 H 4.475247 3.268573 3.495362 5.361555 5.917131 17 H 4.015373 2.620502 2.348092 4.679828 5.895869 11 12 13 14 15 11 H 0.000000 12 C 2.665535 0.000000 13 O 2.906974 1.214038 0.000000 14 H 3.510478 1.113375 2.018460 0.000000 15 H 4.951507 2.971942 3.608275 3.045730 0.000000 16 H 4.945739 2.917577 3.932373 2.443552 1.763153 17 H 5.554773 4.043031 4.972190 3.949624 1.769199 16 17 16 H 0.000000 17 H 1.767379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5797556 1.5045081 0.9768671 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7306818107 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.020464 0.000900 0.006085 Rot= 0.999998 0.000179 0.001721 0.001397 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.879552942 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004330 0.000005093 -0.000027010 2 6 0.000032435 0.000028547 0.000055145 3 6 0.001577648 -0.009006441 0.003842016 4 6 -0.000277480 0.005469114 -0.000843586 5 6 0.000038094 0.000028761 -0.000021426 6 6 -0.000008091 -0.000010504 -0.000039982 7 6 -0.000021060 -0.000008701 0.000017463 8 1 0.000001372 -0.000008022 0.000003436 9 1 0.000001518 -0.000005697 0.000008362 10 1 -0.000002569 -0.000001790 0.000007283 11 1 -0.000007458 -0.000011425 0.000006576 12 6 -0.004067002 0.005866237 -0.008760513 13 8 0.002735099 -0.002379789 0.005760051 14 1 0.000032635 0.000042159 -0.000007144 15 1 -0.000008339 -0.000007079 0.000000955 16 1 -0.000019668 -0.000004981 0.000001370 17 1 -0.000002804 0.000004519 -0.000002996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006441 RMS 0.002437867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007417927 RMS 0.001106892 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-04 DEPred=-3.81D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.2194D+00 5.0793D-01 Trust test= 9.78D-01 RLast= 1.69D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.01185 0.01756 0.01951 0.02006 Eigenvalues --- 0.02170 0.02342 0.02378 0.02599 0.02793 Eigenvalues --- 0.04339 0.06018 0.06480 0.11613 0.12692 Eigenvalues --- 0.13356 0.13909 0.14258 0.15439 0.15629 Eigenvalues --- 0.15784 0.15952 0.20298 0.20656 0.21276 Eigenvalues --- 0.21816 0.22426 0.30155 0.31571 0.31720 Eigenvalues --- 0.32466 0.33190 0.34023 0.34162 0.35180 Eigenvalues --- 0.35221 0.35318 0.35540 0.42304 0.43572 Eigenvalues --- 0.47166 0.47991 0.48602 0.875201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.14995509D-07 EMin= 7.23129769D-04 Quartic linear search produced a step of 0.00392. Iteration 1 RMS(Cart)= 0.00286709 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85834 0.00003 0.00000 0.00012 0.00012 2.85847 R2 2.07223 -0.00001 -0.00000 -0.00009 -0.00009 2.07214 R3 2.07450 -0.00001 -0.00000 0.00004 0.00004 2.07454 R4 2.06727 0.00000 -0.00000 0.00001 0.00001 2.06728 R5 2.66620 -0.00003 0.00001 -0.00011 -0.00010 2.66610 R6 2.64282 0.00002 -0.00000 0.00009 0.00009 2.64291 R7 2.64613 -0.00002 0.00001 0.00009 0.00009 2.64622 R8 2.82393 0.00005 -0.00002 0.00017 0.00015 2.82408 R9 2.63406 -0.00004 -0.00000 -0.00010 -0.00010 2.63395 R10 2.05331 -0.00001 -0.00000 -0.00002 -0.00002 2.05329 R11 2.63544 0.00005 -0.00000 0.00004 0.00004 2.63548 R12 2.05285 0.00001 -0.00000 0.00002 0.00002 2.05287 R13 2.63885 0.00001 -0.00000 -0.00011 -0.00011 2.63874 R14 2.05366 0.00000 0.00000 0.00001 0.00001 2.05367 R15 2.05515 -0.00000 -0.00000 -0.00001 -0.00001 2.05514 R16 2.29420 0.00003 0.00000 0.00006 0.00006 2.29426 R17 2.10397 -0.00002 -0.00000 -0.00011 -0.00011 2.10386 A1 1.95017 0.00001 0.00000 0.00022 0.00023 1.95040 A2 1.95213 0.00000 0.00000 -0.00015 -0.00015 1.95199 A3 1.93508 -0.00000 -0.00000 -0.00010 -0.00010 1.93498 A4 1.86628 0.00001 0.00000 0.00020 0.00020 1.86648 A5 1.88034 -0.00001 -0.00000 -0.00001 -0.00001 1.88033 A6 1.87602 -0.00001 -0.00000 -0.00017 -0.00017 1.87585 A7 2.11769 0.00012 0.00001 0.00024 0.00025 2.11794 A8 2.10478 -0.00002 -0.00001 -0.00026 -0.00027 2.10451 A9 2.06040 -0.00009 0.00000 0.00004 0.00004 2.06044 A10 2.10251 0.00017 -0.00001 -0.00008 -0.00010 2.10242 A11 2.10703 0.00010 0.00002 0.00047 0.00049 2.10751 A12 2.06793 -0.00008 -0.00002 -0.00037 -0.00039 2.06754 A13 2.10390 -0.00008 0.00001 0.00007 0.00007 2.10398 A14 2.07586 0.00005 -0.00001 0.00003 0.00001 2.07588 A15 2.10337 0.00003 0.00001 -0.00009 -0.00009 2.10328 A16 2.08386 -0.00000 -0.00000 0.00000 -0.00000 2.08386 A17 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 A18 2.10264 -0.00000 -0.00000 -0.00001 -0.00001 2.10263 A19 2.09627 0.00004 0.00000 -0.00003 -0.00003 2.09624 A20 2.09762 -0.00003 0.00000 -0.00006 -0.00006 2.09756 A21 2.08928 -0.00001 -0.00000 0.00009 0.00009 2.08937 A22 2.11850 -0.00000 0.00000 0.00003 0.00003 2.11853 A23 2.07698 0.00000 0.00000 -0.00007 -0.00007 2.07691 A24 2.08768 0.00000 -0.00000 0.00004 0.00004 2.08772 A25 2.17226 0.00004 -0.00000 -0.00034 -0.00035 2.17191 A26 2.01179 0.00015 0.00000 0.00054 0.00054 2.01233 A27 2.09825 0.00006 0.00000 -0.00020 -0.00020 2.09804 D1 -1.03499 -0.00004 0.00003 0.00723 0.00726 -1.02773 D2 2.07951 0.00004 0.00002 0.00788 0.00790 2.08741 D3 1.05666 -0.00002 0.00004 0.00754 0.00757 1.06423 D4 -2.11203 0.00005 0.00002 0.00819 0.00821 -2.10382 D5 -3.13284 -0.00003 0.00003 0.00715 0.00719 -3.12565 D6 -0.01834 0.00004 0.00002 0.00781 0.00783 -0.01052 D7 -3.11936 -0.00083 0.00005 0.00038 0.00043 -3.11893 D8 -0.09417 0.00115 -0.00008 0.00047 0.00039 -0.09379 D9 0.04866 -0.00091 0.00006 -0.00025 -0.00019 0.04847 D10 3.07385 0.00108 -0.00007 -0.00016 -0.00023 3.07361 D11 3.12990 0.00029 -0.00002 -0.00041 -0.00043 3.12947 D12 -0.00379 0.00016 -0.00001 -0.00035 -0.00036 -0.00415 D13 -0.03792 0.00036 -0.00003 0.00023 0.00019 -0.03773 D14 3.11158 0.00024 -0.00002 0.00028 0.00026 3.11184 D15 -0.03062 0.00092 -0.00006 -0.00003 -0.00008 -0.03070 D16 3.12118 0.00079 -0.00005 -0.00009 -0.00014 3.12105 D17 -3.05837 -0.00103 0.00008 -0.00018 -0.00010 -3.05847 D18 0.09343 -0.00116 0.00008 -0.00024 -0.00015 0.09328 D19 2.20854 0.00545 0.00013 -0.00011 0.00002 2.20856 D20 -0.88787 -0.00097 0.00049 -0.00008 0.00042 -0.88745 D21 -1.04719 0.00742 0.00000 0.00000 -0.00000 -1.04720 D22 2.13958 0.00099 0.00036 0.00003 0.00039 2.13997 D23 0.00028 -0.00036 0.00002 0.00034 0.00035 0.00064 D24 3.14138 -0.00025 0.00001 -0.00003 -0.00002 3.14136 D25 3.13150 -0.00023 0.00001 0.00040 0.00041 3.13191 D26 -0.01058 -0.00012 0.00000 0.00003 0.00003 -0.01055 D27 0.01078 -0.00019 0.00002 -0.00036 -0.00035 0.01044 D28 -3.13616 0.00006 -0.00000 -0.00036 -0.00036 -3.13652 D29 -3.13031 -0.00030 0.00002 0.00001 0.00003 -3.13028 D30 0.00593 -0.00006 0.00001 0.00001 0.00002 0.00595 D31 0.00859 0.00019 -0.00001 0.00008 0.00007 0.00867 D32 -3.14095 0.00031 -0.00002 0.00002 0.00001 -3.14094 D33 -3.12767 -0.00006 0.00001 0.00008 0.00009 -3.12759 D34 0.00597 0.00007 -0.00000 0.00002 0.00002 0.00599 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012464 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-2.351546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054886 -0.402421 0.047482 2 6 0 0.001624 -0.136983 1.535693 3 6 0 1.166533 0.175480 2.267690 4 6 0 1.099980 0.391243 3.649686 5 6 0 -0.122416 0.336742 4.317170 6 6 0 -1.284545 0.063781 3.596089 7 6 0 -1.217692 -0.164621 2.220158 8 1 0 -2.128949 -0.376169 1.665553 9 1 0 -2.245049 0.022934 4.102842 10 1 0 -0.166186 0.504984 5.389503 11 1 0 2.015349 0.611341 4.192136 12 6 0 2.511212 0.137509 1.616732 13 8 0 3.304693 1.056351 1.625881 14 1 0 2.744566 -0.798633 1.061166 15 1 0 0.459821 0.454562 -0.503870 16 1 0 0.690221 -1.265353 -0.190979 17 1 0 -0.943917 -0.610745 -0.347150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512635 0.000000 3 C 2.549324 1.410838 0.000000 4 C 3.833797 2.440159 1.400320 0.000000 5 C 4.336823 2.824255 2.426471 1.393828 0.000000 6 C 3.821522 2.437165 2.790144 2.407502 1.394636 7 C 2.529135 1.398567 2.408829 2.779233 2.418357 8 H 2.718083 2.147887 3.395157 3.866742 3.400808 9 H 4.681514 3.415167 3.876847 3.395617 2.156381 10 H 5.423048 3.910516 3.410341 2.154780 1.086333 11 H 4.695667 3.416397 2.148012 1.086553 2.158953 12 C 2.964390 2.525855 1.494439 2.487741 3.777307 13 O 3.896230 3.513181 2.399913 3.065766 4.416555 14 H 2.901537 2.861239 2.212417 3.289515 4.484443 15 H 1.096532 2.172484 2.873826 4.203076 4.857501 16 H 1.097800 2.174576 2.889278 4.202728 4.852885 17 H 1.093957 2.159536 3.451020 4.599587 4.829956 6 7 8 9 10 6 C 0.000000 7 C 1.396361 0.000000 8 H 2.152567 1.087534 0.000000 9 H 1.086754 2.152937 2.472477 0.000000 10 H 2.159102 3.405699 4.300777 2.491895 0.000000 11 H 3.397705 3.865666 4.953182 4.301765 2.490802 12 C 4.281479 3.789476 4.668762 5.368042 4.640829 13 O 5.091957 4.721854 5.619445 6.164651 5.149356 14 H 4.837699 4.176688 4.928987 5.901103 5.376467 15 H 4.472716 3.258492 3.478252 5.359517 5.926743 16 H 4.473051 3.265781 3.490713 5.358394 5.916867 17 H 4.014991 2.620124 2.347403 4.679415 5.895669 11 12 13 14 15 11 H 0.000000 12 C 2.665164 0.000000 13 O 2.906219 1.214070 0.000000 14 H 3.510379 1.113316 2.018319 0.000000 15 H 4.949417 2.967437 3.604343 3.039720 0.000000 16 H 4.948702 2.924355 3.940400 2.450720 1.763262 17 H 5.554807 4.044086 4.972198 3.952665 1.769158 16 17 16 H 0.000000 17 H 1.767288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5791644 1.5046168 0.9768326 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7243612415 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000121 0.000111 0.000066 Rot= 1.000000 -0.000010 0.000008 -0.000168 Ang= -0.02 deg. 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) = -384.879553148 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009199 0.000003133 0.000002592 2 6 -0.000008774 0.000005965 0.000009453 3 6 0.001629176 -0.009032430 0.003905050 4 6 -0.000260665 0.005473577 -0.000868626 5 6 0.000003592 -0.000005223 -0.000000412 6 6 -0.000004613 0.000001174 0.000006838 7 6 0.000007278 -0.000004451 -0.000014694 8 1 -0.000002713 0.000000825 0.000002944 9 1 0.000000208 0.000000323 -0.000001452 10 1 -0.000002968 0.000001863 -0.000001064 11 1 0.000000466 -0.000000331 0.000000879 12 6 -0.004096418 0.005970828 -0.008811215 13 8 0.002729085 -0.002410859 0.005770994 14 1 -0.000003816 -0.000002366 -0.000000109 15 1 -0.000002290 -0.000000612 -0.000000762 16 1 0.000003822 -0.000001864 0.000001138 17 1 -0.000000568 0.000000449 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.009032430 RMS 0.002453110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007436928 RMS 0.001109469 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 51 out of 61 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 DE= -2.06D-07 DEPred=-2.35D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 1.89D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00077 0.01186 0.01763 0.01950 0.01996 Eigenvalues --- 0.02170 0.02347 0.02383 0.02596 0.02792 Eigenvalues --- 0.04331 0.06019 0.06473 0.11617 0.12762 Eigenvalues --- 0.13406 0.14050 0.14279 0.15340 0.15630 Eigenvalues --- 0.15691 0.16063 0.20527 0.20730 0.21342 Eigenvalues --- 0.21938 0.22412 0.30107 0.31567 0.31719 Eigenvalues --- 0.32460 0.33188 0.34027 0.34162 0.35181 Eigenvalues --- 0.35223 0.35319 0.35539 0.42317 0.43847 Eigenvalues --- 0.47230 0.47993 0.48579 0.874731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.98029598D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88672 0.11328 Iteration 1 RMS(Cart)= 0.00032805 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85847 -0.00000 -0.00001 0.00001 -0.00001 2.85846 R2 2.07214 -0.00000 0.00001 -0.00001 0.00000 2.07215 R3 2.07454 0.00000 -0.00000 0.00001 0.00000 2.07454 R4 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06728 R5 2.66610 -0.00005 0.00001 -0.00002 -0.00001 2.66609 R6 2.64291 -0.00001 -0.00001 -0.00001 -0.00002 2.64289 R7 2.64622 -0.00005 -0.00001 0.00000 -0.00001 2.64621 R8 2.82408 0.00000 -0.00002 0.00002 0.00000 2.82408 R9 2.63395 0.00000 0.00001 -0.00001 0.00001 2.63396 R10 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R11 2.63548 0.00005 -0.00000 0.00001 0.00000 2.63548 R12 2.05287 -0.00000 -0.00000 0.00000 -0.00000 2.05287 R13 2.63874 0.00005 0.00001 0.00000 0.00002 2.63876 R14 2.05367 -0.00000 -0.00000 -0.00000 -0.00000 2.05366 R15 2.05514 0.00000 0.00000 -0.00000 0.00000 2.05514 R16 2.29426 0.00000 -0.00001 0.00000 -0.00000 2.29426 R17 2.10386 0.00000 0.00001 -0.00001 0.00001 2.10387 A1 1.95040 0.00000 -0.00003 0.00003 0.00000 1.95040 A2 1.95199 -0.00000 0.00002 -0.00002 -0.00000 1.95198 A3 1.93498 0.00000 0.00001 0.00000 0.00001 1.93499 A4 1.86648 0.00000 -0.00002 0.00002 -0.00001 1.86647 A5 1.88033 -0.00000 0.00000 -0.00002 -0.00002 1.88031 A6 1.87585 0.00000 0.00002 -0.00000 0.00002 1.87587 A7 2.11794 0.00004 -0.00003 -0.00003 -0.00006 2.11789 A8 2.10451 0.00005 0.00003 0.00001 0.00004 2.10455 A9 2.06044 -0.00009 -0.00000 0.00002 0.00002 2.06046 A10 2.10242 0.00020 0.00001 0.00000 0.00001 2.10243 A11 2.10751 -0.00001 -0.00005 0.00003 -0.00002 2.10749 A12 2.06754 0.00000 0.00004 -0.00004 0.00001 2.06755 A13 2.10398 -0.00010 -0.00001 -0.00001 -0.00002 2.10395 A14 2.07588 0.00005 -0.00000 0.00001 0.00001 2.07589 A15 2.10328 0.00005 0.00001 0.00000 0.00001 2.10329 A16 2.08386 -0.00001 0.00000 0.00001 0.00001 2.08387 A17 2.09670 0.00001 -0.00000 0.00001 0.00001 2.09671 A18 2.10263 0.00000 0.00000 -0.00002 -0.00002 2.10261 A19 2.09624 0.00004 0.00000 0.00000 0.00000 2.09624 A20 2.09756 -0.00002 0.00001 -0.00001 0.00000 2.09756 A21 2.08937 -0.00002 -0.00001 0.00001 -0.00000 2.08937 A22 2.11853 -0.00001 -0.00000 -0.00002 -0.00002 2.11851 A23 2.07691 0.00001 0.00001 0.00003 0.00004 2.07695 A24 2.08772 0.00000 -0.00000 -0.00002 -0.00002 2.08770 A25 2.17191 0.00009 0.00004 -0.00000 0.00004 2.17195 A26 2.01233 0.00008 -0.00006 0.00001 -0.00006 2.01228 A27 2.09804 0.00009 0.00002 -0.00001 0.00002 2.09806 D1 -1.02773 -0.00004 -0.00082 -0.00007 -0.00089 -1.02862 D2 2.08741 0.00003 -0.00090 0.00003 -0.00087 2.08654 D3 1.06423 -0.00004 -0.00086 -0.00004 -0.00090 1.06333 D4 -2.10382 0.00003 -0.00093 0.00005 -0.00088 -2.10470 D5 -3.12565 -0.00004 -0.00081 -0.00006 -0.00087 -3.12652 D6 -0.01052 0.00003 -0.00089 0.00004 -0.00085 -0.01136 D7 -3.11893 -0.00083 -0.00005 0.00008 0.00003 -3.11890 D8 -0.09379 0.00116 -0.00004 0.00006 0.00002 -0.09377 D9 0.04847 -0.00090 0.00002 -0.00001 0.00001 0.04848 D10 3.07361 0.00109 0.00003 -0.00003 -0.00000 3.07361 D11 3.12947 0.00028 0.00005 -0.00004 0.00001 3.12948 D12 -0.00415 0.00016 0.00004 -0.00005 -0.00001 -0.00417 D13 -0.03773 0.00036 -0.00002 0.00006 0.00003 -0.03769 D14 3.11184 0.00023 -0.00003 0.00004 0.00001 3.11184 D15 -0.03070 0.00092 0.00001 -0.00004 -0.00003 -0.03073 D16 3.12105 0.00079 0.00002 -0.00003 -0.00002 3.12103 D17 -3.05847 -0.00102 0.00001 -0.00003 -0.00001 -3.05849 D18 0.09328 -0.00115 0.00002 -0.00002 -0.00000 0.09328 D19 2.20856 0.00547 -0.00000 0.00002 0.00001 2.20858 D20 -0.88745 -0.00098 -0.00005 0.00005 0.00000 -0.88745 D21 -1.04720 0.00744 0.00000 0.00000 0.00000 -1.04720 D22 2.13997 0.00099 -0.00004 0.00004 -0.00001 2.13996 D23 0.00064 -0.00037 -0.00004 0.00005 0.00001 0.00064 D24 3.14136 -0.00025 0.00000 0.00007 0.00007 3.14143 D25 3.13191 -0.00024 -0.00005 0.00004 -0.00001 3.13191 D26 -0.01055 -0.00012 -0.00000 0.00006 0.00006 -0.01049 D27 0.01044 -0.00018 0.00004 -0.00000 0.00004 0.01047 D28 -3.13652 0.00007 0.00004 -0.00001 0.00003 -3.13649 D29 -3.13028 -0.00031 -0.00000 -0.00002 -0.00003 -3.13031 D30 0.00595 -0.00006 -0.00000 -0.00004 -0.00004 0.00591 D31 0.00867 0.00019 -0.00001 -0.00005 -0.00006 0.00861 D32 -3.14094 0.00032 -0.00000 -0.00003 -0.00003 -3.14098 D33 -3.12759 -0.00006 -0.00001 -0.00004 -0.00005 -3.12763 D34 0.00599 0.00007 -0.00000 -0.00002 -0.00002 0.00597 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.193554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4108 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4944 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3938 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3946 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2141 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1133 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.7498 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8406 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.8659 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9414 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.7348 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3491 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5795 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 118.0547 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4597 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 120.7515 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.4613 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.549 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.9391 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.5093 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3963 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.132 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4717 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1055 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1816 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7123 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3828 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.9983 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6174 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.4415 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.2982 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.209 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -58.8845 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.5996 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.9758 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -120.5401 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.0866 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.6025 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.7016 -DE/DX = -0.0008 ! ! D8 D(1,2,3,12) -5.3737 -DE/DX = 0.0012 ! ! D9 D(7,2,3,4) 2.7772 -DE/DX = -0.0009 ! ! D10 D(7,2,3,12) 176.1052 -DE/DX = 0.0011 ! ! D11 D(1,2,7,6) 179.3053 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.238 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.1616 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.295 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.7591 -DE/DX = 0.0009 ! ! D16 D(2,3,4,11) 178.8228 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -175.2376 -DE/DX = -0.001 ! ! D18 D(12,3,4,11) 5.3443 -DE/DX = -0.0012 ! ! D19 D(2,3,12,13) 126.5414 -DE/DX = 0.0055 ! ! D20 D(2,3,12,14) -50.8474 -DE/DX = -0.001 ! ! D21 D(4,3,12,13) -59.9999 -DE/DX = 0.0074 ! ! D22 D(4,3,12,14) 122.6113 -DE/DX = 0.001 ! ! D23 D(3,4,5,6) 0.0365 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.9866 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.4455 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.6044 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.5979 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.7094 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.352 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.3407 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.4965 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9629 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.1976 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.343 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980984 RMS(Int)= 0.00772269 Iteration 2 RMS(Cart)= 0.00020419 RMS(Int)= 0.00771980 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00771980 Iteration 1 RMS(Cart)= 0.00412381 RMS(Int)= 0.00327287 Iteration 2 RMS(Cart)= 0.00174326 RMS(Int)= 0.00365055 Iteration 3 RMS(Cart)= 0.00073830 RMS(Int)= 0.00400199 Iteration 4 RMS(Cart)= 0.00031294 RMS(Int)= 0.00417622 Iteration 5 RMS(Cart)= 0.00013270 RMS(Int)= 0.00425398 Iteration 6 RMS(Cart)= 0.00005628 RMS(Int)= 0.00428761 Iteration 7 RMS(Cart)= 0.00002387 RMS(Int)= 0.00430198 Iteration 8 RMS(Cart)= 0.00001012 RMS(Int)= 0.00430810 Iteration 9 RMS(Cart)= 0.00000429 RMS(Int)= 0.00431070 Iteration 10 RMS(Cart)= 0.00000182 RMS(Int)= 0.00431180 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00431227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048567 -0.405129 0.044167 2 6 0 -0.001386 -0.142032 1.532905 3 6 0 1.164838 0.166620 2.263859 4 6 0 1.101625 0.394344 3.643814 5 6 0 -0.119274 0.340281 4.314098 6 6 0 -1.282542 0.062008 3.596330 7 6 0 -1.218990 -0.169097 2.220406 8 1 0 -2.131706 -0.380621 1.668193 9 1 0 -2.241961 0.022324 4.105221 10 1 0 -0.161417 0.514538 5.385536 11 1 0 2.017601 0.621487 4.182327 12 6 0 2.506513 0.147205 1.605898 13 8 0 3.325083 1.040230 1.688988 14 1 0 2.748634 -0.784384 1.046428 15 1 0 0.453114 0.452384 -0.506650 16 1 0 0.682661 -1.268226 -0.196988 17 1 0 -0.951231 -0.611932 -0.348749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512633 0.000000 3 C 2.549508 1.410545 0.000000 4 C 3.834781 2.441366 1.400047 0.000000 5 C 4.337755 2.825165 2.425403 1.393843 0.000000 6 C 3.822032 2.437358 2.788564 2.407686 1.394926 7 C 2.529512 1.398553 2.407744 2.780074 2.419171 8 H 2.718759 2.147903 3.394332 3.867567 3.401528 9 H 4.682029 3.415260 3.875270 3.395713 2.156508 10 H 5.424031 3.911452 3.409526 2.154836 1.086334 11 H 4.696319 3.417413 2.148169 1.086556 2.159323 12 C 2.964047 2.525578 1.494451 2.487547 3.777087 13 O 3.940819 3.533766 2.400069 3.030227 4.386881 14 H 2.904948 2.865639 2.212455 3.293699 4.490817 15 H 1.096534 2.172484 2.874705 4.201224 4.855903 16 H 1.097801 2.174572 2.889125 4.206118 4.855954 17 H 1.093959 2.159545 3.451030 4.600801 4.831252 6 7 8 9 10 6 C 0.000000 7 C 1.396644 0.000000 8 H 2.152838 1.087534 0.000000 9 H 1.086753 2.153053 2.472575 0.000000 10 H 2.159390 3.406445 4.301394 2.492017 0.000000 11 H 3.398140 3.866482 4.953972 4.302187 2.491439 12 C 4.280890 3.789069 4.668571 5.367516 4.640954 13 O 5.081838 4.732175 5.638776 6.153560 5.108473 14 H 4.844456 4.183162 4.936328 5.908725 5.383628 15 H 4.472061 3.258681 3.479243 5.358893 5.924472 16 H 4.474461 3.266214 3.491046 5.359845 5.920751 17 H 4.015919 2.620755 2.348421 4.680397 5.897013 11 12 13 14 15 11 H 0.000000 12 C 2.664952 0.000000 13 O 2.846330 1.214271 0.000000 14 H 3.513509 1.113323 2.018513 0.000000 15 H 4.945980 2.961830 3.662594 3.034973 0.000000 16 H 4.952926 2.929211 3.983499 2.459356 1.763259 17 H 5.555712 4.043875 5.016859 3.957936 1.769148 16 17 16 H 0.000000 17 H 1.767302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5621389 1.5121303 0.9755994 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7215852422 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.017190 0.006304 0.004038 Rot= 0.999997 -0.000900 0.001784 0.001252 Ang= -0.27 deg. 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) = -384.880578997 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049949 -0.000088513 0.000019848 2 6 -0.000412373 -0.000597977 0.000672708 3 6 0.001374803 -0.005724990 0.000058343 4 6 -0.000307250 0.004991341 -0.000430871 5 6 0.000068229 -0.000184425 -0.000198611 6 6 0.000083609 0.000136545 -0.000183474 7 6 -0.000149635 -0.000194318 -0.000000470 8 1 -0.000049354 -0.000002854 0.000054033 9 1 -0.000005283 -0.000020957 -0.000002115 10 1 -0.000006889 -0.000025928 -0.000007089 11 1 0.000014490 -0.000055810 -0.000220652 12 6 -0.000200458 0.001489267 0.000339616 13 8 0.001043907 -0.001303961 0.002902649 14 1 -0.001420848 0.001508174 -0.003003811 15 1 -0.000062210 0.000009357 -0.000035365 16 1 -0.000018981 0.000035365 0.000034030 17 1 -0.000001707 0.000029684 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724990 RMS 0.001313755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004143416 RMS 0.000827234 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00077 0.01179 0.01763 0.01948 0.01996 Eigenvalues --- 0.02170 0.02347 0.02383 0.02595 0.02792 Eigenvalues --- 0.04322 0.06019 0.06473 0.11617 0.12764 Eigenvalues --- 0.13405 0.14051 0.14277 0.15348 0.15630 Eigenvalues --- 0.15691 0.16056 0.20528 0.20732 0.21347 Eigenvalues --- 0.21942 0.22414 0.30107 0.31570 0.31721 Eigenvalues --- 0.32460 0.33189 0.34027 0.34162 0.35181 Eigenvalues --- 0.35223 0.35319 0.35539 0.42322 0.43852 Eigenvalues --- 0.47231 0.47994 0.48580 0.874731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.02214394D-04 EMin= 7.66258432D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02048602 RMS(Int)= 0.00098298 Iteration 2 RMS(Cart)= 0.00094706 RMS(Int)= 0.00023236 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00023236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023236 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.00002 0.00000 0.00039 0.00039 2.85886 R2 2.07215 0.00000 0.00000 -0.00020 -0.00020 2.07195 R3 2.07454 -0.00005 0.00000 -0.00024 -0.00024 2.07431 R4 2.06728 -0.00000 0.00000 0.00004 0.00004 2.06733 R5 2.66554 0.00035 0.00000 0.00161 0.00163 2.66717 R6 2.64288 0.00001 0.00000 -0.00007 -0.00007 2.64281 R7 2.64570 -0.00002 0.00000 0.00172 0.00173 2.64744 R8 2.82410 -0.00065 0.00000 -0.00485 -0.00485 2.81925 R9 2.63398 -0.00012 0.00000 -0.00112 -0.00112 2.63286 R10 2.05329 -0.00011 0.00000 -0.00026 -0.00026 2.05303 R11 2.63603 -0.00002 0.00000 0.00006 0.00005 2.63608 R12 2.05287 -0.00001 0.00000 -0.00002 -0.00002 2.05286 R13 2.63927 -0.00021 0.00000 -0.00037 -0.00039 2.63889 R14 2.05366 0.00000 0.00000 0.00004 0.00004 2.05370 R15 2.05514 0.00001 0.00000 -0.00003 -0.00003 2.05511 R16 2.29464 -0.00006 0.00000 0.00099 0.00099 2.29563 R17 2.10388 -0.00006 0.00000 -0.00100 -0.00100 2.10287 A1 1.95040 0.00005 0.00000 0.00127 0.00127 1.95167 A2 1.95198 -0.00003 0.00000 0.00051 0.00051 1.95249 A3 1.93499 -0.00002 0.00000 -0.00129 -0.00129 1.93370 A4 1.86647 0.00002 0.00000 0.00029 0.00029 1.86676 A5 1.88031 -0.00005 0.00000 -0.00054 -0.00054 1.87976 A6 1.87587 0.00003 0.00000 -0.00026 -0.00026 1.87561 A7 2.11856 0.00001 0.00000 0.00226 0.00225 2.12081 A8 2.10505 -0.00016 0.00000 -0.00293 -0.00294 2.10211 A9 2.05931 0.00015 0.00000 0.00064 0.00066 2.05996 A10 2.10486 -0.00018 0.00000 -0.00256 -0.00265 2.10221 A11 2.10746 0.00110 0.00000 0.00416 0.00401 2.11148 A12 2.06758 -0.00081 0.00000 -0.00377 -0.00390 2.06368 A13 2.10276 -0.00002 0.00000 0.00180 0.00182 2.10458 A14 2.07652 -0.00019 0.00000 -0.00360 -0.00361 2.07291 A15 2.10387 0.00021 0.00000 0.00179 0.00178 2.10565 A16 2.08375 0.00013 0.00000 -0.00058 -0.00058 2.08316 A17 2.09677 -0.00005 0.00000 0.00086 0.00086 2.09763 A18 2.10267 -0.00007 0.00000 -0.00028 -0.00028 2.10239 A19 2.09669 0.00007 0.00000 0.00023 0.00021 2.09690 A20 2.09734 -0.00003 0.00000 -0.00001 -0.00001 2.09734 A21 2.08915 -0.00004 0.00000 -0.00022 -0.00022 2.08893 A22 2.11847 -0.00014 0.00000 0.00015 0.00014 2.11861 A23 2.07696 0.00014 0.00000 0.00042 0.00042 2.07738 A24 2.08774 -0.00000 0.00000 -0.00058 -0.00057 2.08717 A25 2.17187 -0.00058 0.00000 -0.00038 -0.00155 2.17032 A26 2.01237 0.00036 0.00000 0.00271 0.00153 2.01390 A27 2.09806 0.00023 0.00000 0.00121 0.00003 2.09810 D1 -1.02911 -0.00009 0.00000 0.00992 0.00991 -1.01919 D2 2.08703 0.00002 0.00000 0.00843 0.00843 2.09546 D3 1.06284 -0.00005 0.00000 0.01151 0.01151 1.07435 D4 -2.10421 0.00005 0.00000 0.01002 0.01002 -2.09419 D5 -3.12701 -0.00005 0.00000 0.01064 0.01063 -3.11638 D6 -0.01087 0.00005 0.00000 0.00914 0.00915 -0.00173 D7 -3.13061 -0.00059 0.00000 0.01181 0.01180 -3.11881 D8 -0.07739 0.00077 0.00000 -0.01752 -0.01757 -0.09496 D9 0.03579 -0.00069 0.00000 0.01331 0.01331 0.04910 D10 3.08901 0.00067 0.00000 -0.01601 -0.01606 3.07295 D11 3.13349 0.00018 0.00000 -0.00455 -0.00458 3.12891 D12 -0.00193 0.00009 0.00000 -0.00256 -0.00257 -0.00450 D13 -0.03272 0.00028 0.00000 -0.00597 -0.00599 -0.03870 D14 3.11505 0.00019 0.00000 -0.00397 -0.00398 3.11107 D15 -0.01773 0.00072 0.00000 -0.01273 -0.01272 -0.03044 D16 3.13222 0.00057 0.00000 -0.01167 -0.01165 3.12057 D17 -3.07293 -0.00070 0.00000 0.01554 0.01547 -3.05746 D18 0.07701 -0.00085 0.00000 0.01660 0.01654 0.09355 D19 2.28563 0.00248 0.00000 0.02866 0.02869 2.31433 D20 -0.90128 0.00279 0.00000 0.11908 0.11907 -0.78222 D21 -0.94248 0.00383 0.00000 0.00000 0.00001 -0.94247 D22 2.15379 0.00414 0.00000 0.09041 0.09038 2.24417 D23 -0.00456 -0.00032 0.00000 0.00437 0.00436 -0.00020 D24 3.13794 -0.00022 0.00000 0.00227 0.00228 3.14021 D25 3.12855 -0.00017 0.00000 0.00326 0.00324 3.13179 D26 -0.01214 -0.00007 0.00000 0.00117 0.00116 -0.01098 D27 0.00787 -0.00008 0.00000 0.00306 0.00308 0.01095 D28 -3.13558 0.00005 0.00000 -0.00098 -0.00097 -3.13655 D29 -3.13463 -0.00019 0.00000 0.00517 0.00517 -3.12946 D30 0.00511 -0.00005 0.00000 0.00112 0.00112 0.00623 D31 0.01128 0.00010 0.00000 -0.00220 -0.00219 0.00908 D32 -3.13652 0.00020 0.00000 -0.00420 -0.00421 -3.14073 D33 -3.12847 -0.00003 0.00000 0.00183 0.00184 -3.12663 D34 0.00692 0.00006 0.00000 -0.00017 -0.00018 0.00674 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.119156 0.001800 NO RMS Displacement 0.020471 0.001200 NO Predicted change in Energy=-3.604944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051659 -0.411991 0.047022 2 6 0 0.002447 -0.140506 1.534490 3 6 0 1.167155 0.178318 2.265154 4 6 0 1.100194 0.398889 3.647024 5 6 0 -0.120943 0.342833 4.315473 6 6 0 -1.282659 0.064289 3.595249 7 6 0 -1.216238 -0.168541 2.219959 8 1 0 -2.127683 -0.384078 1.667234 9 1 0 -2.242835 0.022019 4.102545 10 1 0 -0.165214 0.513653 5.387370 11 1 0 2.016609 0.623099 4.185741 12 6 0 2.512043 0.142285 1.620410 13 8 0 3.342672 1.023370 1.717736 14 1 0 2.712042 -0.747936 0.983373 15 1 0 0.460501 0.439695 -0.509426 16 1 0 0.680047 -1.280353 -0.189550 17 1 0 -0.949666 -0.615046 -0.344021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512841 0.000000 3 C 2.552041 1.411405 0.000000 4 C 3.836270 2.441065 1.400964 0.000000 5 C 4.338113 2.825369 2.426946 1.393249 0.000000 6 C 3.820623 2.437245 2.789936 2.406787 1.394953 7 C 2.527546 1.398516 2.408925 2.779272 2.419164 8 H 2.715768 2.148115 3.395549 3.866755 3.401261 9 H 4.679779 3.415056 3.876657 3.394904 2.156545 10 H 5.424314 3.911614 3.411142 2.154817 1.086326 11 H 4.696960 3.416002 2.146638 1.086417 2.159747 12 C 2.972585 2.526940 1.491884 2.483209 3.773089 13 O 3.960090 3.541933 2.397217 3.023381 4.382693 14 H 2.840291 2.831008 2.210788 3.317875 4.507601 15 H 1.096428 2.173485 2.875060 4.205585 4.860772 16 H 1.097676 2.175019 2.896648 4.208999 4.855054 17 H 1.093982 2.158821 3.452268 4.599829 4.828581 6 7 8 9 10 6 C 0.000000 7 C 1.396440 0.000000 8 H 2.152287 1.087516 0.000000 9 H 1.086772 2.152753 2.471622 0.000000 10 H 2.159239 3.406250 4.300770 2.491784 0.000000 11 H 3.397958 3.865526 4.953023 4.302450 2.493239 12 C 4.278532 3.788952 4.669722 5.365102 4.636336 13 O 5.083166 4.738833 5.648738 6.155315 5.102087 14 H 4.841409 4.158873 4.901325 5.905325 5.409750 15 H 4.475253 3.260513 3.480682 5.362159 5.930362 16 H 4.470456 3.261557 3.483432 5.353643 5.919034 17 H 4.011263 2.616184 2.342267 4.674408 5.893910 11 12 13 14 15 11 H 0.000000 12 C 2.656607 0.000000 13 O 2.830143 1.214795 0.000000 14 H 3.552256 1.112793 2.018541 0.000000 15 H 4.949716 2.972116 3.688879 2.950991 0.000000 16 H 4.955067 2.942118 4.004304 2.405872 1.763261 17 H 5.554325 4.051662 5.035813 3.897145 1.768731 16 17 16 H 0.000000 17 H 1.767048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5573634 1.5139971 0.9742712 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7301440018 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.018648 -0.000249 0.005706 Rot= 0.999998 0.000198 0.001602 0.001373 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.880931089 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039570 -0.000014541 -0.000015791 2 6 0.000011754 -0.000017899 -0.000007118 3 6 0.001681739 -0.009541149 0.003899173 4 6 -0.000304611 0.005587722 -0.000932260 5 6 -0.000048864 0.000015779 -0.000000666 6 6 0.000020430 -0.000005492 -0.000021173 7 6 -0.000041339 0.000022895 0.000067917 8 1 0.000015082 -0.000003329 -0.000015425 9 1 -0.000004357 0.000000238 0.000002090 10 1 0.000013805 -0.000004529 -0.000002116 11 1 0.000007051 0.000004472 -0.000005846 12 6 -0.004002853 0.007057401 -0.008669393 13 8 0.002655691 -0.003133877 0.005684539 14 1 0.000034687 0.000029394 0.000008183 15 1 0.000010997 0.000011980 0.000012172 16 1 -0.000019259 -0.000006248 -0.000013297 17 1 0.000009618 -0.000002817 0.000009012 ------------------------------------------------------------------- Cartesian Forces: Max 0.009541149 RMS 0.002549290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007659954 RMS 0.001142996 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.60D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.2194D+00 4.8146D-01 Trust test= 9.77D-01 RLast= 1.60D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.01210 0.01766 0.01950 0.01999 Eigenvalues --- 0.02171 0.02347 0.02383 0.02595 0.02792 Eigenvalues --- 0.04360 0.06021 0.06468 0.11616 0.12759 Eigenvalues --- 0.13405 0.14050 0.14270 0.15331 0.15630 Eigenvalues --- 0.15684 0.16045 0.20523 0.20728 0.21350 Eigenvalues --- 0.21936 0.22411 0.30108 0.31568 0.31716 Eigenvalues --- 0.32459 0.33188 0.34027 0.34162 0.35181 Eigenvalues --- 0.35223 0.35319 0.35539 0.42316 0.43840 Eigenvalues --- 0.47224 0.47993 0.48579 0.874731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.53896216D-07 EMin= 7.66632643D-04 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00247196 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85886 0.00001 0.00000 0.00005 0.00005 2.85890 R2 2.07195 0.00001 -0.00000 -0.00003 -0.00003 2.07192 R3 2.07431 -0.00000 -0.00000 0.00005 0.00005 2.07436 R4 2.06733 -0.00001 0.00000 -0.00003 -0.00003 2.06730 R5 2.66717 0.00001 0.00000 0.00004 0.00004 2.66721 R6 2.64281 0.00004 -0.00000 0.00008 0.00008 2.64290 R7 2.64744 -0.00006 0.00000 -0.00001 -0.00001 2.64742 R8 2.81925 0.00001 -0.00000 -0.00002 -0.00002 2.81923 R9 2.63286 0.00002 -0.00000 0.00003 0.00003 2.63289 R10 2.05303 0.00000 -0.00000 0.00002 0.00002 2.05305 R11 2.63608 0.00001 0.00000 -0.00007 -0.00007 2.63601 R12 2.05286 -0.00000 -0.00000 -0.00001 -0.00001 2.05285 R13 2.63889 0.00001 -0.00000 -0.00007 -0.00007 2.63882 R14 2.05370 0.00000 0.00000 0.00001 0.00001 2.05371 R15 2.05511 -0.00000 -0.00000 -0.00001 -0.00001 2.05509 R16 2.29563 -0.00000 0.00000 0.00002 0.00002 2.29565 R17 2.10287 -0.00002 -0.00000 -0.00007 -0.00007 2.10280 A1 1.95167 -0.00003 0.00000 -0.00001 -0.00001 1.95166 A2 1.95249 0.00003 0.00000 0.00001 0.00001 1.95250 A3 1.93370 -0.00001 -0.00000 -0.00008 -0.00008 1.93362 A4 1.86676 0.00000 0.00000 0.00016 0.00016 1.86692 A5 1.87976 0.00002 -0.00000 0.00011 0.00011 1.87988 A6 1.87561 -0.00001 -0.00000 -0.00019 -0.00019 1.87542 A7 2.12081 0.00013 0.00000 0.00020 0.00020 2.12101 A8 2.10211 -0.00002 -0.00000 -0.00020 -0.00020 2.10192 A9 2.05996 -0.00010 0.00000 -0.00000 -0.00000 2.05996 A10 2.10221 0.00016 -0.00000 -0.00019 -0.00019 2.10202 A11 2.11148 0.00011 0.00000 0.00049 0.00049 2.11197 A12 2.06368 -0.00007 -0.00000 -0.00028 -0.00028 2.06340 A13 2.10458 -0.00006 0.00000 0.00018 0.00018 2.10476 A14 2.07291 0.00002 -0.00000 -0.00014 -0.00014 2.07277 A15 2.10565 0.00004 0.00000 -0.00004 -0.00004 2.10561 A16 2.08316 -0.00001 -0.00000 -0.00003 -0.00003 2.08314 A17 2.09763 -0.00001 0.00000 -0.00010 -0.00010 2.09752 A18 2.10239 0.00002 -0.00000 0.00013 0.00013 2.10253 A19 2.09690 0.00003 0.00000 -0.00009 -0.00009 2.09682 A20 2.09734 -0.00001 -0.00000 0.00005 0.00005 2.09739 A21 2.08893 -0.00001 -0.00000 0.00003 0.00003 2.08896 A22 2.11861 0.00002 0.00000 0.00011 0.00011 2.11872 A23 2.07738 -0.00003 0.00000 -0.00022 -0.00022 2.07715 A24 2.08717 0.00001 -0.00000 0.00011 0.00011 2.08728 A25 2.17032 0.00008 -0.00000 -0.00012 -0.00012 2.17020 A26 2.01390 0.00013 0.00000 0.00036 0.00036 2.01426 A27 2.09810 0.00004 0.00000 -0.00024 -0.00024 2.09785 D1 -1.01919 -0.00003 0.00000 0.00632 0.00632 -1.01287 D2 2.09546 0.00003 0.00000 0.00636 0.00637 2.10182 D3 1.07435 -0.00002 0.00000 0.00652 0.00652 1.08087 D4 -2.09419 0.00004 0.00000 0.00657 0.00657 -2.08762 D5 -3.11638 -0.00003 0.00000 0.00623 0.00624 -3.11014 D6 -0.00173 0.00004 0.00000 0.00628 0.00628 0.00456 D7 -3.11881 -0.00086 0.00000 0.00041 0.00042 -3.11839 D8 -0.09496 0.00120 -0.00001 0.00063 0.00062 -0.09434 D9 0.04910 -0.00092 0.00001 0.00037 0.00038 0.04948 D10 3.07295 0.00114 -0.00001 0.00058 0.00058 3.07353 D11 3.12891 0.00030 -0.00000 -0.00032 -0.00032 3.12859 D12 -0.00450 0.00017 -0.00000 -0.00029 -0.00029 -0.00480 D13 -0.03870 0.00036 -0.00000 -0.00027 -0.00028 -0.03898 D14 3.11107 0.00023 -0.00000 -0.00024 -0.00025 3.11082 D15 -0.03044 0.00094 -0.00001 -0.00030 -0.00030 -0.03075 D16 3.12057 0.00082 -0.00000 0.00008 0.00008 3.12065 D17 -3.05746 -0.00107 0.00001 -0.00056 -0.00055 -3.05801 D18 0.09355 -0.00120 0.00001 -0.00018 -0.00017 0.09338 D19 2.31433 0.00563 0.00001 -0.00021 -0.00020 2.31412 D20 -0.78222 -0.00102 0.00005 -0.00014 -0.00009 -0.78231 D21 -0.94247 0.00766 0.00000 0.00000 -0.00000 -0.94248 D22 2.24417 0.00101 0.00004 0.00007 0.00011 2.24428 D23 -0.00020 -0.00038 0.00000 0.00011 0.00011 -0.00009 D24 3.14021 -0.00025 0.00000 0.00008 0.00008 3.14030 D25 3.13179 -0.00025 0.00000 -0.00028 -0.00028 3.13151 D26 -0.01098 -0.00013 0.00000 -0.00030 -0.00030 -0.01128 D27 0.01095 -0.00019 0.00000 0.00000 0.00000 0.01095 D28 -3.13655 0.00007 -0.00000 0.00013 0.00013 -3.13642 D29 -3.12946 -0.00031 0.00000 0.00002 0.00003 -3.12944 D30 0.00623 -0.00006 0.00000 0.00016 0.00016 0.00638 D31 0.00908 0.00020 -0.00000 0.00009 0.00009 0.00917 D32 -3.14073 0.00033 -0.00000 0.00006 0.00005 -3.14068 D33 -3.12663 -0.00006 0.00000 -0.00004 -0.00004 -3.12668 D34 0.00674 0.00007 -0.00000 -0.00007 -0.00007 0.00666 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010467 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-1.967291D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051340 -0.412562 0.046994 2 6 0 0.002497 -0.140711 1.534434 3 6 0 1.167223 0.178504 2.264944 4 6 0 1.100152 0.398828 3.646841 5 6 0 -0.120910 0.342532 4.315435 6 6 0 -1.282612 0.063837 3.595314 7 6 0 -1.216155 -0.168883 2.220045 8 1 0 -2.127500 -0.384509 1.667205 9 1 0 -2.242785 0.021483 4.102622 10 1 0 -0.164970 0.513280 5.387346 11 1 0 2.016541 0.623421 4.185461 12 6 0 2.512287 0.143557 1.620529 13 8 0 3.342164 1.025320 1.718283 14 1 0 2.713411 -0.746190 0.983251 15 1 0 0.465806 0.436597 -0.509124 16 1 0 0.674508 -1.284869 -0.189001 17 1 0 -0.950870 -0.609635 -0.344796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512867 0.000000 3 C 2.552226 1.411428 0.000000 4 C 3.836308 2.440945 1.400957 0.000000 5 C 4.338137 2.825371 2.427078 1.393263 0.000000 6 C 3.820597 2.437329 2.790112 2.406749 1.394918 7 C 2.527464 1.398560 2.408980 2.779086 2.419042 8 H 2.715366 2.148012 3.395508 3.866564 3.401193 9 H 4.679693 3.415141 3.876838 3.394902 2.156552 10 H 5.424328 3.911609 3.411189 2.154760 1.086319 11 H 4.697040 3.415877 2.146550 1.086426 2.159743 12 C 2.973473 2.527304 1.491875 2.482988 3.773041 13 O 3.961090 3.542147 2.397145 3.022986 4.382269 14 H 2.841568 2.831865 2.210994 3.317888 4.508009 15 H 1.096412 2.173492 2.872986 4.204267 4.861014 16 H 1.097704 2.175069 2.899324 4.210664 4.855005 17 H 1.093966 2.158774 3.452278 4.599658 4.828376 6 7 8 9 10 6 C 0.000000 7 C 1.396402 0.000000 8 H 2.152314 1.087509 0.000000 9 H 1.086779 2.152743 2.471715 0.000000 10 H 2.159283 3.406190 4.300814 2.491927 0.000000 11 H 3.397914 3.865350 4.952839 4.302447 2.493121 12 C 4.278714 3.789237 4.669974 5.365296 4.636088 13 O 5.082937 4.738793 5.648668 6.155032 5.101392 14 H 4.842233 4.159860 4.902349 5.906241 5.409935 15 H 4.476866 3.262509 3.483656 5.364418 5.930609 16 H 4.468822 3.259377 3.479569 5.351185 5.918929 17 H 4.010996 2.615923 2.341643 4.674065 5.893729 11 12 13 14 15 11 H 0.000000 12 C 2.656108 0.000000 13 O 2.829446 1.214807 0.000000 14 H 3.551846 1.112755 2.018378 0.000000 15 H 4.947606 2.968059 3.685291 2.945826 0.000000 16 H 4.957675 2.948259 4.011371 2.412773 1.763372 17 H 5.554204 4.052562 5.035823 3.899911 1.768778 16 17 16 H 0.000000 17 H 1.766937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5568743 1.5140498 0.9742471 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7248647818 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000013 0.000001 0.000079 Rot= 1.000000 -0.000011 -0.000004 -0.000180 Ang= -0.02 deg. 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) = -384.880931266 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004270 0.000002920 -0.000002331 2 6 0.000008560 -0.000001351 -0.000006492 3 6 0.001635766 -0.009558273 0.003939107 4 6 -0.000290315 0.005623491 -0.000909851 5 6 -0.000007686 0.000003983 0.000001628 6 6 0.000003564 -0.000001372 -0.000005485 7 6 -0.000005335 0.000002534 0.000010071 8 1 0.000001948 -0.000001239 -0.000004534 9 1 -0.000000327 -0.000000688 0.000000285 10 1 0.000002784 -0.000002517 0.000000875 11 1 -0.000000931 -0.000000028 0.000000564 12 6 -0.003990812 0.007062234 -0.008724671 13 8 0.002645057 -0.003126682 0.005700229 14 1 -0.000003188 -0.000003290 -0.000000538 15 1 0.000001039 -0.000000723 -0.000000043 16 1 0.000003124 0.000001385 0.000000641 17 1 0.000001024 -0.000000384 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009558273 RMS 0.002556329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007664030 RMS 0.001143305 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 52 out of 61 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 DE= -1.77D-07 DEPred=-1.97D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.57D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00083 0.01213 0.01766 0.01948 0.01987 Eigenvalues --- 0.02171 0.02344 0.02393 0.02596 0.02791 Eigenvalues --- 0.04361 0.06022 0.06470 0.11616 0.12666 Eigenvalues --- 0.13393 0.14097 0.14241 0.15383 0.15641 Eigenvalues --- 0.15744 0.16213 0.20493 0.20719 0.21283 Eigenvalues --- 0.21865 0.22460 0.30110 0.31647 0.31736 Eigenvalues --- 0.32456 0.33189 0.34028 0.34168 0.35181 Eigenvalues --- 0.35222 0.35319 0.35539 0.42316 0.43715 Eigenvalues --- 0.47243 0.47967 0.48575 0.874681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03677395D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85190 0.14810 Iteration 1 RMS(Cart)= 0.00035489 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 0.00000 -0.00001 0.00001 -0.00000 2.85890 R2 2.07192 -0.00000 0.00000 0.00000 0.00001 2.07193 R3 2.07436 0.00000 -0.00001 0.00000 -0.00001 2.07435 R4 2.06730 -0.00000 0.00000 -0.00001 -0.00000 2.06729 R5 2.66721 -0.00005 -0.00001 0.00000 -0.00000 2.66721 R6 2.64290 0.00000 -0.00001 0.00002 0.00001 2.64291 R7 2.64742 -0.00004 0.00000 0.00000 0.00000 2.64743 R8 2.81923 -0.00000 0.00000 -0.00000 -0.00000 2.81923 R9 2.63289 0.00000 -0.00000 0.00000 0.00000 2.63289 R10 2.05305 -0.00000 -0.00000 0.00000 -0.00000 2.05305 R11 2.63601 0.00005 0.00001 -0.00001 0.00000 2.63601 R12 2.05285 0.00000 0.00000 -0.00000 0.00000 2.05285 R13 2.63882 0.00004 0.00001 -0.00002 -0.00001 2.63881 R14 2.05371 0.00000 -0.00000 0.00000 0.00000 2.05371 R15 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05510 R16 2.29565 -0.00000 -0.00000 -0.00000 -0.00001 2.29565 R17 2.10280 0.00000 0.00001 -0.00000 0.00001 2.10281 A1 1.95166 0.00000 0.00000 -0.00002 -0.00002 1.95165 A2 1.95250 -0.00000 -0.00000 0.00001 0.00001 1.95251 A3 1.93362 0.00000 0.00001 -0.00001 0.00001 1.93362 A4 1.86692 -0.00000 -0.00002 -0.00000 -0.00003 1.86689 A5 1.87988 0.00000 -0.00002 0.00002 0.00001 1.87988 A6 1.87542 0.00000 0.00003 -0.00001 0.00002 1.87544 A7 2.12101 0.00006 -0.00003 0.00004 0.00001 2.12102 A8 2.10192 0.00004 0.00003 -0.00004 -0.00001 2.10191 A9 2.05996 -0.00010 0.00000 -0.00001 -0.00001 2.05995 A10 2.10202 0.00021 0.00003 -0.00002 0.00000 2.10202 A11 2.11197 -0.00002 -0.00007 0.00004 -0.00003 2.11194 A12 2.06340 0.00001 0.00004 -0.00001 0.00003 2.06343 A13 2.10476 -0.00010 -0.00003 0.00003 -0.00000 2.10476 A14 2.07277 0.00005 0.00002 -0.00002 0.00000 2.07277 A15 2.10561 0.00005 0.00001 -0.00001 -0.00000 2.10561 A16 2.08314 -0.00001 0.00000 -0.00001 -0.00000 2.08313 A17 2.09752 0.00000 0.00002 -0.00003 -0.00002 2.09750 A18 2.10253 0.00001 -0.00002 0.00004 0.00002 2.10255 A19 2.09682 0.00004 0.00001 -0.00001 0.00000 2.09682 A20 2.09739 -0.00002 -0.00001 0.00000 -0.00001 2.09739 A21 2.08896 -0.00002 -0.00000 0.00001 0.00000 2.08896 A22 2.11872 -0.00000 -0.00002 0.00002 0.00000 2.11873 A23 2.07715 -0.00000 0.00003 -0.00006 -0.00003 2.07713 A24 2.08728 0.00001 -0.00002 0.00004 0.00003 2.08731 A25 2.17020 0.00009 0.00002 -0.00002 0.00000 2.17020 A26 2.01426 0.00008 -0.00005 0.00003 -0.00002 2.01423 A27 2.09785 0.00009 0.00004 -0.00001 0.00002 2.09788 D1 -1.01287 -0.00003 -0.00094 0.00004 -0.00090 -1.01377 D2 2.10182 0.00004 -0.00094 -0.00003 -0.00098 2.10085 D3 1.08087 -0.00004 -0.00097 0.00003 -0.00094 1.07993 D4 -2.08762 0.00003 -0.00097 -0.00004 -0.00102 -2.08863 D5 -3.11014 -0.00004 -0.00092 0.00003 -0.00090 -3.11104 D6 0.00456 0.00003 -0.00093 -0.00004 -0.00098 0.00358 D7 -3.11839 -0.00086 -0.00006 -0.00006 -0.00012 -3.11851 D8 -0.09434 0.00120 -0.00009 0.00001 -0.00009 -0.09442 D9 0.04948 -0.00093 -0.00006 0.00001 -0.00005 0.04943 D10 3.07353 0.00113 -0.00009 0.00008 -0.00001 3.07352 D11 3.12859 0.00030 0.00005 0.00005 0.00010 3.12868 D12 -0.00480 0.00017 0.00004 0.00008 0.00012 -0.00468 D13 -0.03898 0.00037 0.00004 -0.00002 0.00002 -0.03896 D14 3.11082 0.00024 0.00004 0.00001 0.00005 3.11087 D15 -0.03075 0.00095 0.00004 -0.00002 0.00003 -0.03072 D16 3.12065 0.00082 -0.00001 0.00002 0.00000 3.12065 D17 -3.05801 -0.00105 0.00008 -0.00009 -0.00000 -3.05802 D18 0.09338 -0.00119 0.00003 -0.00005 -0.00003 0.09335 D19 2.31412 0.00564 0.00003 -0.00006 -0.00003 2.31409 D20 -0.78231 -0.00101 0.00001 -0.00006 -0.00005 -0.78235 D21 -0.94248 0.00766 0.00000 0.00000 0.00000 -0.94248 D22 2.24428 0.00102 -0.00002 0.00000 -0.00001 2.24427 D23 -0.00009 -0.00038 -0.00002 0.00003 0.00001 -0.00008 D24 3.14030 -0.00026 -0.00001 -0.00006 -0.00007 3.14023 D25 3.13151 -0.00024 0.00004 -0.00000 0.00004 3.13155 D26 -0.01128 -0.00012 0.00004 -0.00009 -0.00005 -0.01133 D27 0.01095 -0.00019 -0.00000 -0.00004 -0.00004 0.01091 D28 -3.13642 0.00007 -0.00002 -0.00003 -0.00005 -3.13647 D29 -3.12944 -0.00031 -0.00000 0.00005 0.00005 -3.12939 D30 0.00638 -0.00006 -0.00002 0.00005 0.00003 0.00641 D31 0.00917 0.00020 -0.00001 0.00003 0.00002 0.00919 D32 -3.14068 0.00033 -0.00001 0.00000 -0.00001 -3.14069 D33 -3.12668 -0.00006 0.00001 0.00003 0.00003 -3.12664 D34 0.00666 0.00007 0.00001 -0.00000 0.00001 0.00667 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.210816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4114 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.401 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4919 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2148 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1128 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8221 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.8699 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7881 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9664 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.709 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5248 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.431 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.027 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4368 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.007 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.2241 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.594 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.761 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.6426 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3549 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1792 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4659 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1387 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1718 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6887 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.394 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0122 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5921 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.3432 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.4084 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.198 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -58.0332 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 120.4257 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.9293 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.6118 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -178.1979 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.261 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.6705 -DE/DX = -0.0009 ! ! D8 D(1,2,3,12) -5.4052 -DE/DX = 0.0012 ! ! D9 D(7,2,3,4) 2.8348 -DE/DX = -0.0009 ! ! D10 D(7,2,3,12) 176.1002 -DE/DX = 0.0011 ! ! D11 D(1,2,7,6) 179.2548 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.2749 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.2334 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.2369 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.7616 -DE/DX = 0.001 ! ! D16 D(2,3,4,11) 178.8 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -175.2112 -DE/DX = -0.001 ! ! D18 D(12,3,4,11) 5.3504 -DE/DX = -0.0012 ! ! D19 D(2,3,12,13) 132.5895 -DE/DX = 0.0056 ! ! D20 D(2,3,12,14) -44.8229 -DE/DX = -0.001 ! ! D21 D(4,3,12,13) -53.9999 -DE/DX = 0.0077 ! ! D22 D(4,3,12,14) 128.5877 -DE/DX = 0.001 ! ! D23 D(3,4,5,6) -0.0052 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.9258 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 179.4226 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.6464 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.6274 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.7035 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.3034 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.3657 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.5254 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9476 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.1453 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.3817 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00964710 RMS(Int)= 0.00772226 Iteration 2 RMS(Cart)= 0.00020526 RMS(Int)= 0.00771945 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00771945 Iteration 1 RMS(Cart)= 0.00405469 RMS(Int)= 0.00327243 Iteration 2 RMS(Cart)= 0.00171389 RMS(Int)= 0.00365005 Iteration 3 RMS(Cart)= 0.00072580 RMS(Int)= 0.00400140 Iteration 4 RMS(Cart)= 0.00030762 RMS(Int)= 0.00417557 Iteration 5 RMS(Cart)= 0.00013043 RMS(Int)= 0.00425330 Iteration 6 RMS(Cart)= 0.00005531 RMS(Int)= 0.00428691 Iteration 7 RMS(Cart)= 0.00002346 RMS(Int)= 0.00430127 Iteration 8 RMS(Cart)= 0.00000995 RMS(Int)= 0.00430739 Iteration 9 RMS(Cart)= 0.00000422 RMS(Int)= 0.00430998 Iteration 10 RMS(Cart)= 0.00000179 RMS(Int)= 0.00431109 Iteration 11 RMS(Cart)= 0.00000076 RMS(Int)= 0.00431155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045438 -0.414736 0.043819 2 6 0 -0.000217 -0.145456 1.531827 3 6 0 1.165614 0.170493 2.261425 4 6 0 1.101607 0.402746 3.641239 5 6 0 -0.117973 0.346265 4.312545 6 6 0 -1.280584 0.061636 3.595656 7 6 0 -1.217194 -0.173688 2.220410 8 1 0 -2.129809 -0.389756 1.669840 9 1 0 -2.239685 0.019871 4.105039 10 1 0 -0.160542 0.522879 5.383567 11 1 0 2.018417 0.634786 4.175976 12 6 0 2.507684 0.154748 1.610027 13 8 0 3.361107 1.003052 1.778191 14 1 0 2.717033 -0.730498 0.969126 15 1 0 0.459030 0.435265 -0.511669 16 1 0 0.667851 -1.286809 -0.195006 17 1 0 -0.957648 -0.610799 -0.346229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512866 0.000000 3 C 2.552462 1.411133 0.000000 4 C 3.837343 2.442163 1.400688 0.000000 5 C 4.339106 2.826313 2.426022 1.393275 0.000000 6 C 3.821100 2.437543 2.788531 2.406921 1.395209 7 C 2.527823 1.398562 2.407886 2.779905 2.419848 8 H 2.715928 2.147997 3.394652 3.867367 3.401926 9 H 4.680189 3.415255 3.875262 3.394986 2.156676 10 H 5.425353 3.912579 3.410371 2.154798 1.086321 11 H 4.697751 3.416897 2.146706 1.086428 2.160106 12 C 2.973209 2.527015 1.491885 2.482817 3.772844 13 O 4.001478 3.560655 2.397261 2.989425 4.354115 14 H 2.844876 2.835905 2.211046 3.321752 4.513881 15 H 1.096416 2.173481 2.873920 4.202453 4.859413 16 H 1.097700 2.175076 2.899233 4.214204 4.858236 17 H 1.093965 2.158776 3.452320 4.600838 4.829617 6 7 8 9 10 6 C 0.000000 7 C 1.396673 0.000000 8 H 2.152604 1.087511 0.000000 9 H 1.086779 2.152854 2.471854 0.000000 10 H 2.159599 3.406946 4.301475 2.492085 0.000000 11 H 3.398335 3.866141 4.953603 4.302857 2.493724 12 C 4.278126 3.788819 4.669732 5.364772 4.636222 13 O 5.072942 4.747748 5.665846 6.144081 5.062738 14 H 4.848410 4.165800 4.909072 5.913210 5.416519 15 H 4.476156 3.262638 3.484499 5.363731 5.928352 16 H 4.470326 3.259857 3.479836 5.352715 5.922979 17 H 4.011847 2.616499 2.342511 4.674949 5.895012 11 12 13 14 15 11 H 0.000000 12 C 2.655921 0.000000 13 O 2.772690 1.215002 0.000000 14 H 3.554708 1.112763 2.018567 0.000000 15 H 4.944240 2.962644 3.740038 2.941145 0.000000 16 H 4.962060 2.953170 4.048530 2.421536 1.763354 17 H 5.555068 4.052347 5.076349 3.904839 1.768784 16 17 16 H 0.000000 17 H 1.766948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5422331 1.5212572 0.9730450 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7381392312 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.016374 0.005271 0.003815 Rot= 0.999997 -0.000803 0.001714 0.001464 Ang= -0.27 deg. 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) = -384.881982583 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036940 -0.000085968 0.000004788 2 6 -0.000364553 -0.000502139 0.000595333 3 6 0.001446628 -0.005947757 0.000256795 4 6 -0.000410663 0.005036055 -0.000433340 5 6 0.000081191 -0.000165457 -0.000199265 6 6 0.000075131 0.000131445 -0.000197735 7 6 -0.000149346 -0.000215356 0.000036316 8 1 -0.000043356 -0.000012324 0.000052095 9 1 -0.000007794 -0.000019150 -0.000003211 10 1 -0.000009877 -0.000022300 -0.000005576 11 1 0.000013052 -0.000072419 -0.000224284 12 6 -0.000289965 0.001626531 0.000170990 13 8 0.001026177 -0.001640349 0.002759098 14 1 -0.001327487 0.001820305 -0.002824915 15 1 -0.000051670 0.000001389 -0.000025487 16 1 -0.000021614 0.000039548 0.000030003 17 1 -0.000002794 0.000027945 0.000008394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947757 RMS 0.001339056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129083 RMS 0.000823413 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.01206 0.01765 0.01947 0.01987 Eigenvalues --- 0.02170 0.02344 0.02393 0.02596 0.02791 Eigenvalues --- 0.04353 0.06022 0.06470 0.11616 0.12668 Eigenvalues --- 0.13393 0.14099 0.14239 0.15389 0.15640 Eigenvalues --- 0.15745 0.16207 0.20493 0.20721 0.21289 Eigenvalues --- 0.21868 0.22462 0.30109 0.31651 0.31738 Eigenvalues --- 0.32456 0.33189 0.34028 0.34168 0.35181 Eigenvalues --- 0.35223 0.35319 0.35539 0.42322 0.43719 Eigenvalues --- 0.47243 0.47968 0.48577 0.874681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.61827972D-04 EMin= 8.30356659D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01944335 RMS(Int)= 0.00089515 Iteration 2 RMS(Cart)= 0.00085916 RMS(Int)= 0.00021976 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00021976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021976 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 -0.00002 0.00000 0.00041 0.00041 2.85931 R2 2.07193 -0.00001 0.00000 -0.00020 -0.00020 2.07173 R3 2.07435 -0.00005 0.00000 -0.00025 -0.00025 2.07410 R4 2.06729 -0.00001 0.00000 0.00001 0.00001 2.06730 R5 2.66666 0.00034 0.00000 0.00169 0.00169 2.66835 R6 2.64290 0.00003 0.00000 0.00011 0.00011 2.64301 R7 2.64692 0.00000 0.00000 0.00167 0.00167 2.64859 R8 2.81925 -0.00060 0.00000 -0.00461 -0.00461 2.81465 R9 2.63291 -0.00012 0.00000 -0.00114 -0.00114 2.63177 R10 2.05305 -0.00011 0.00000 -0.00024 -0.00024 2.05281 R11 2.63656 -0.00001 0.00000 0.00006 0.00005 2.63662 R12 2.05285 -0.00001 0.00000 -0.00003 -0.00003 2.05282 R13 2.63933 -0.00023 0.00000 -0.00052 -0.00053 2.63880 R14 2.05372 0.00001 0.00000 0.00005 0.00005 2.05377 R15 2.05510 0.00001 0.00000 -0.00003 -0.00003 2.05506 R16 2.29602 -0.00004 0.00000 0.00098 0.00098 2.29700 R17 2.10282 -0.00007 0.00000 -0.00108 -0.00108 2.10173 A1 1.95165 0.00005 0.00000 0.00100 0.00100 1.95265 A2 1.95251 -0.00002 0.00000 0.00071 0.00071 1.95322 A3 1.93362 -0.00003 0.00000 -0.00137 -0.00137 1.93225 A4 1.86689 0.00001 0.00000 0.00031 0.00031 1.86720 A5 1.87988 -0.00003 0.00000 -0.00030 -0.00030 1.87958 A6 1.87544 0.00003 0.00000 -0.00038 -0.00038 1.87506 A7 2.12170 0.00003 0.00000 0.00267 0.00266 2.12436 A8 2.10241 -0.00017 0.00000 -0.00317 -0.00318 2.09923 A9 2.05879 0.00015 0.00000 0.00047 0.00048 2.05928 A10 2.10447 -0.00019 0.00000 -0.00257 -0.00263 2.10184 A11 2.11191 0.00094 0.00000 0.00381 0.00372 2.11562 A12 2.06347 -0.00065 0.00000 -0.00302 -0.00311 2.06036 A13 2.10356 -0.00001 0.00000 0.00194 0.00195 2.10551 A14 2.07341 -0.00020 0.00000 -0.00377 -0.00377 2.06964 A15 2.10619 0.00021 0.00000 0.00182 0.00181 2.10800 A16 2.08301 0.00012 0.00000 -0.00062 -0.00063 2.08238 A17 2.09757 -0.00005 0.00000 0.00073 0.00073 2.09829 A18 2.10261 -0.00007 0.00000 -0.00010 -0.00010 2.10251 A19 2.09727 0.00007 0.00000 0.00016 0.00015 2.09743 A20 2.09717 -0.00002 0.00000 0.00008 0.00008 2.09724 A21 2.08874 -0.00004 0.00000 -0.00025 -0.00024 2.08850 A22 2.11869 -0.00012 0.00000 0.00034 0.00034 2.11903 A23 2.07713 0.00013 0.00000 0.00007 0.00007 2.07720 A24 2.08735 -0.00001 0.00000 -0.00042 -0.00042 2.08693 A25 2.17010 -0.00048 0.00000 -0.00050 -0.00161 2.16849 A26 2.01431 0.00030 0.00000 0.00308 0.00196 2.01627 A27 2.09787 0.00019 0.00000 0.00089 -0.00022 2.09765 D1 -1.01425 -0.00009 0.00000 0.01085 0.01085 -1.00340 D2 2.10133 0.00003 0.00000 0.00939 0.00940 2.11073 D3 1.07945 -0.00005 0.00000 0.01244 0.01244 1.09189 D4 -2.08815 0.00006 0.00000 0.01098 0.01098 -2.07717 D5 -3.11152 -0.00005 0.00000 0.01150 0.01149 -3.10003 D6 0.00406 0.00006 0.00000 0.01004 0.01004 0.01410 D7 -3.13023 -0.00061 0.00000 0.00984 0.00983 -3.12040 D8 -0.07799 0.00080 0.00000 -0.01406 -0.01409 -0.09209 D9 0.03674 -0.00072 0.00000 0.01132 0.01131 0.04805 D10 3.08898 0.00070 0.00000 -0.01258 -0.01262 3.07637 D11 3.13272 0.00020 0.00000 -0.00335 -0.00337 3.12935 D12 -0.00243 0.00009 0.00000 -0.00173 -0.00174 -0.00417 D13 -0.03396 0.00030 0.00000 -0.00472 -0.00474 -0.03870 D14 3.11407 0.00020 0.00000 -0.00311 -0.00311 3.11096 D15 -0.01771 0.00074 0.00000 -0.01122 -0.01121 -0.02892 D16 3.13182 0.00058 0.00000 -0.01036 -0.01033 3.12149 D17 -3.07239 -0.00072 0.00000 0.01169 0.01163 -3.06076 D18 0.07714 -0.00087 0.00000 0.01255 0.01251 0.08965 D19 2.39113 0.00248 0.00000 0.02334 0.02337 2.41450 D20 -0.79619 0.00272 0.00000 0.11143 0.11142 -0.68478 D21 -0.83776 0.00389 0.00000 0.00000 0.00001 -0.83776 D22 2.25810 0.00413 0.00000 0.08808 0.08805 2.34615 D23 -0.00527 -0.00032 0.00000 0.00412 0.00412 -0.00115 D24 3.13673 -0.00022 0.00000 0.00192 0.00192 3.13866 D25 3.12823 -0.00016 0.00000 0.00322 0.00320 3.13143 D26 -0.01295 -0.00006 0.00000 0.00102 0.00101 -0.01194 D27 0.00831 -0.00010 0.00000 0.00256 0.00257 0.01088 D28 -3.13556 0.00005 0.00000 -0.00111 -0.00111 -3.13666 D29 -3.13370 -0.00019 0.00000 0.00477 0.00477 -3.12893 D30 0.00562 -0.00005 0.00000 0.00110 0.00110 0.00672 D31 0.01185 0.00010 0.00000 -0.00221 -0.00220 0.00964 D32 -3.13623 0.00020 0.00000 -0.00383 -0.00384 -3.14007 D33 -3.12748 -0.00004 0.00000 0.00145 0.00145 -3.12603 D34 0.00763 0.00006 0.00000 -0.00018 -0.00019 0.00745 Item Value Threshold Converged? Maximum Force 0.003615 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.108789 0.001800 NO RMS Displacement 0.019456 0.001200 NO Predicted change in Energy=-3.387568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047797 -0.422140 0.046490 2 6 0 0.003664 -0.145259 1.533370 3 6 0 1.168341 0.178707 2.263029 4 6 0 1.100388 0.405298 3.644493 5 6 0 -0.119603 0.348741 4.313790 6 6 0 -1.280813 0.064514 3.594420 7 6 0 -1.214497 -0.173132 2.219994 8 1 0 -2.125865 -0.392353 1.668641 9 1 0 -2.240856 0.021501 4.101977 10 1 0 -0.164136 0.522788 5.385138 11 1 0 2.017822 0.633885 4.179384 12 6 0 2.513146 0.149127 1.623439 13 8 0 3.375079 0.986940 1.804084 14 1 0 2.686947 -0.687524 0.911557 15 1 0 0.467704 0.421414 -0.513858 16 1 0 0.662255 -1.300714 -0.188462 17 1 0 -0.957243 -0.611793 -0.341704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513084 0.000000 3 C 2.555324 1.412030 0.000000 4 C 3.839040 2.441876 1.401572 0.000000 5 C 4.339600 2.826653 2.427619 1.392672 0.000000 6 C 3.819665 2.437583 2.789982 2.405984 1.395238 7 C 2.525769 1.398622 2.409058 2.778933 2.419737 8 H 2.712392 2.148080 3.395762 3.866387 3.401635 9 H 4.677790 3.415175 3.876734 3.394186 2.156772 10 H 5.425768 3.912871 3.411957 2.154686 1.086306 11 H 4.698617 3.415449 2.145046 1.086299 2.160545 12 C 2.981788 2.528295 1.489447 2.479147 3.769510 13 O 4.018141 3.566736 2.394486 2.983225 4.349566 14 H 2.789962 2.807261 2.209750 3.343706 4.530536 15 H 1.096310 2.174303 2.874178 4.206237 4.863784 16 H 1.097567 2.175666 2.907682 4.218292 4.858218 17 H 1.093969 2.157985 3.453640 4.599792 4.826790 6 7 8 9 10 6 C 0.000000 7 C 1.396395 0.000000 8 H 2.152084 1.087493 0.000000 9 H 1.086806 2.152476 2.470955 0.000000 10 H 2.159549 3.406713 4.300954 2.492098 0.000000 11 H 3.398140 3.865019 4.952488 4.303178 2.495421 12 C 4.276219 3.788806 4.670725 5.362833 4.632261 13 O 5.072820 4.752153 5.672846 6.144193 5.056226 14 H 4.848343 4.147032 4.880929 5.913099 5.441181 15 H 4.479133 3.264542 3.485989 5.366764 5.933603 16 H 4.466493 3.254889 3.470961 5.346417 5.922254 17 H 4.006889 2.611685 2.335663 4.668514 5.891775 11 12 13 14 15 11 H 0.000000 12 C 2.648244 0.000000 13 O 2.758413 1.215521 0.000000 14 H 3.587833 1.112190 2.018406 0.000000 15 H 4.947174 2.970860 3.761051 2.861222 0.000000 16 H 4.965714 2.968303 4.069769 2.384413 1.763365 17 H 5.553644 4.060097 5.092089 3.854416 1.768510 16 17 16 H 0.000000 17 H 1.766598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5376481 1.5231669 0.9719946 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7489676352 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.016683 -0.001702 0.005285 Rot= 0.999998 0.000242 0.001452 0.001316 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.882317411 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018556 -0.000002408 -0.000012529 2 6 0.000014909 0.000048762 0.000081870 3 6 0.001464848 -0.009594705 0.003681121 4 6 -0.000287441 0.005465628 -0.000930649 5 6 0.000000017 0.000001919 -0.000027105 6 6 -0.000011026 -0.000007485 -0.000018805 7 6 -0.000015698 -0.000014000 0.000011449 8 1 -0.000000201 -0.000004544 0.000006869 9 1 0.000000377 0.000002205 0.000005194 10 1 -0.000001569 0.000009585 -0.000000358 11 1 -0.000002958 -0.000005102 0.000007968 12 6 -0.003620601 0.007712817 -0.008050950 13 8 0.002450597 -0.003641078 0.005261788 14 1 0.000001716 0.000040604 -0.000016332 15 1 -0.000013106 -0.000001518 -0.000000851 16 1 -0.000000746 -0.000016947 0.000004275 17 1 0.000002327 0.000006267 -0.000002956 ------------------------------------------------------------------- Cartesian Forces: Max 0.009594705 RMS 0.002516434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007494847 RMS 0.001118172 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-04 DEPred=-3.39D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 1.2194D+00 4.5276D-01 Trust test= 9.88D-01 RLast= 1.51D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.01225 0.01765 0.01949 0.01986 Eigenvalues --- 0.02172 0.02343 0.02393 0.02595 0.02791 Eigenvalues --- 0.04374 0.06025 0.06465 0.11615 0.12666 Eigenvalues --- 0.13393 0.14097 0.14240 0.15377 0.15638 Eigenvalues --- 0.15739 0.16197 0.20494 0.20718 0.21285 Eigenvalues --- 0.21865 0.22458 0.30120 0.31649 0.31736 Eigenvalues --- 0.32456 0.33191 0.34028 0.34168 0.35181 Eigenvalues --- 0.35222 0.35319 0.35539 0.42317 0.43714 Eigenvalues --- 0.47242 0.47967 0.48574 0.874691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87667493D-07 EMin= 8.31325879D-04 Quartic linear search produced a step of 0.01051. Iteration 1 RMS(Cart)= 0.00112378 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85931 0.00001 0.00000 0.00008 0.00009 2.85940 R2 2.07173 -0.00001 -0.00000 -0.00003 -0.00004 2.07169 R3 2.07410 0.00001 -0.00000 0.00005 0.00005 2.07415 R4 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 R5 2.66835 -0.00008 0.00002 -0.00016 -0.00014 2.66821 R6 2.64301 0.00001 0.00000 0.00004 0.00005 2.64306 R7 2.64859 -0.00006 0.00002 -0.00002 -0.00000 2.64858 R8 2.81465 0.00007 -0.00005 0.00025 0.00020 2.81485 R9 2.63177 0.00000 -0.00001 0.00000 -0.00001 2.63176 R10 2.05281 0.00000 -0.00000 0.00000 -0.00000 2.05281 R11 2.63662 0.00004 0.00000 -0.00001 -0.00000 2.63661 R12 2.05282 0.00000 -0.00000 0.00001 0.00001 2.05283 R13 2.63880 0.00001 -0.00001 -0.00006 -0.00007 2.63874 R14 2.05377 0.00000 0.00000 0.00001 0.00001 2.05377 R15 2.05506 -0.00000 -0.00000 -0.00001 -0.00001 2.05505 R16 2.29700 0.00001 0.00001 -0.00001 -0.00000 2.29700 R17 2.10173 -0.00002 -0.00001 -0.00005 -0.00006 2.10167 A1 1.95265 0.00001 0.00001 0.00016 0.00017 1.95282 A2 1.95322 -0.00001 0.00001 -0.00016 -0.00016 1.95306 A3 1.93225 0.00000 -0.00001 -0.00001 -0.00002 1.93222 A4 1.86720 0.00001 0.00000 0.00016 0.00016 1.86736 A5 1.87958 -0.00001 -0.00000 -0.00010 -0.00010 1.87949 A6 1.87506 0.00000 -0.00000 -0.00005 -0.00005 1.87501 A7 2.12436 0.00004 0.00003 -0.00009 -0.00006 2.12430 A8 2.09923 0.00003 -0.00003 -0.00002 -0.00005 2.09918 A9 2.05928 -0.00006 0.00001 0.00013 0.00013 2.05941 A10 2.10184 0.00018 -0.00003 -0.00006 -0.00009 2.10175 A11 2.11562 0.00007 0.00004 0.00031 0.00035 2.11597 A12 2.06036 -0.00005 -0.00003 -0.00028 -0.00032 2.06004 A13 2.10551 -0.00010 0.00002 -0.00004 -0.00002 2.10550 A14 2.06964 0.00006 -0.00004 0.00011 0.00007 2.06970 A15 2.10800 0.00004 0.00002 -0.00007 -0.00005 2.10795 A16 2.08238 0.00001 -0.00001 0.00008 0.00008 2.08246 A17 2.09829 -0.00001 0.00001 -0.00007 -0.00006 2.09823 A18 2.10251 -0.00000 -0.00000 -0.00001 -0.00002 2.10249 A19 2.09743 0.00002 0.00000 -0.00006 -0.00006 2.09736 A20 2.09724 -0.00002 0.00000 -0.00003 -0.00003 2.09721 A21 2.08850 -0.00000 -0.00000 0.00010 0.00009 2.08859 A22 2.11903 -0.00001 0.00000 -0.00005 -0.00005 2.11898 A23 2.07720 0.00001 0.00000 0.00001 0.00001 2.07721 A24 2.08693 0.00000 -0.00000 0.00004 0.00004 2.08697 A25 2.16849 0.00010 -0.00002 0.00010 0.00007 2.16856 A26 2.01627 0.00009 0.00002 0.00001 0.00002 2.01629 A27 2.09765 0.00005 -0.00000 -0.00010 -0.00012 2.09753 D1 -1.00340 -0.00004 0.00011 0.00229 0.00240 -1.00100 D2 2.11073 0.00004 0.00010 0.00304 0.00313 2.11386 D3 1.09189 -0.00003 0.00013 0.00249 0.00262 1.09451 D4 -2.07717 0.00005 0.00012 0.00323 0.00335 -2.07382 D5 -3.10003 -0.00004 0.00012 0.00231 0.00243 -3.09759 D6 0.01410 0.00004 0.00011 0.00306 0.00316 0.01726 D7 -3.12040 -0.00083 0.00010 0.00091 0.00101 -3.11939 D8 -0.09209 0.00119 -0.00015 0.00053 0.00038 -0.09171 D9 0.04805 -0.00091 0.00012 0.00018 0.00030 0.04835 D10 3.07637 0.00111 -0.00013 -0.00020 -0.00033 3.07603 D11 3.12935 0.00029 -0.00004 -0.00051 -0.00055 3.12880 D12 -0.00417 0.00016 -0.00002 -0.00052 -0.00054 -0.00471 D13 -0.03870 0.00036 -0.00005 0.00021 0.00016 -0.03855 D14 3.11096 0.00024 -0.00003 0.00019 0.00016 3.11112 D15 -0.02892 0.00092 -0.00012 -0.00052 -0.00064 -0.02956 D16 3.12149 0.00080 -0.00011 -0.00020 -0.00031 3.12117 D17 -3.06076 -0.00104 0.00012 -0.00019 -0.00007 -3.06082 D18 0.08965 -0.00116 0.00013 0.00013 0.00026 0.08991 D19 2.41450 0.00551 0.00025 0.00036 0.00060 2.41511 D20 -0.68478 -0.00096 0.00117 0.00026 0.00144 -0.68334 D21 -0.83776 0.00749 0.00000 0.00000 -0.00000 -0.83776 D22 2.34615 0.00102 0.00093 -0.00009 0.00083 2.34698 D23 -0.00115 -0.00036 0.00004 0.00047 0.00051 -0.00064 D24 3.13866 -0.00024 0.00002 0.00046 0.00048 3.13914 D25 3.13143 -0.00023 0.00003 0.00015 0.00018 3.13161 D26 -0.01194 -0.00011 0.00001 0.00014 0.00015 -0.01179 D27 0.01088 -0.00019 0.00003 -0.00008 -0.00006 0.01082 D28 -3.13666 0.00006 -0.00001 -0.00009 -0.00010 -3.13676 D29 -3.12893 -0.00031 0.00005 -0.00008 -0.00003 -3.12896 D30 0.00672 -0.00006 0.00001 -0.00009 -0.00007 0.00664 D31 0.00964 0.00018 -0.00002 -0.00026 -0.00028 0.00936 D32 -3.14007 0.00031 -0.00004 -0.00024 -0.00028 -3.14035 D33 -3.12603 -0.00007 0.00002 -0.00025 -0.00024 -3.12627 D34 0.00745 0.00006 -0.00000 -0.00024 -0.00024 0.00721 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004386 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-1.070815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047772 -0.422425 0.046546 2 6 0 0.003582 -0.144904 1.533352 3 6 0 1.168240 0.179201 2.262832 4 6 0 1.100397 0.405190 3.644399 5 6 0 -0.119584 0.348604 4.313701 6 6 0 -1.280848 0.064359 3.594429 7 6 0 -1.214567 -0.173214 2.220026 8 1 0 -2.125881 -0.392719 1.668711 9 1 0 -2.240824 0.021255 4.102115 10 1 0 -0.164046 0.522633 5.385058 11 1 0 2.017822 0.633636 4.179364 12 6 0 2.513305 0.149768 1.623530 13 8 0 3.375330 0.987364 1.804733 14 1 0 2.686928 -0.686067 0.910699 15 1 0 0.470025 0.419778 -0.514034 16 1 0 0.660033 -1.302777 -0.187611 17 1 0 -0.957553 -0.609683 -0.342068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513130 0.000000 3 C 2.555255 1.411954 0.000000 4 C 3.838946 2.441746 1.401570 0.000000 5 C 4.339482 2.826492 2.427602 1.392667 0.000000 6 C 3.819642 2.437538 2.790049 2.406032 1.395235 7 C 2.525791 1.398646 2.409108 2.778929 2.419660 8 H 2.712391 2.148103 3.395778 3.866377 3.401582 9 H 4.677837 3.415188 3.876806 3.394210 2.156753 10 H 5.425653 3.912716 3.411924 2.154647 1.086310 11 H 4.698568 3.415357 2.145086 1.086298 2.160508 12 C 2.982136 2.528571 1.489555 2.479004 3.769438 13 O 4.018877 3.567122 2.394625 2.983055 4.349409 14 H 2.789518 2.807293 2.209834 3.343806 4.530726 15 H 1.096291 2.174448 2.873390 4.205965 4.864127 16 H 1.097594 2.175618 2.908472 4.218456 4.857641 17 H 1.093967 2.158009 3.453525 4.599678 4.826664 6 7 8 9 10 6 C 0.000000 7 C 1.396359 0.000000 8 H 2.152067 1.087485 0.000000 9 H 1.086810 2.152505 2.471041 0.000000 10 H 2.159540 3.406644 4.300919 2.492054 0.000000 11 H 3.398154 3.865016 4.952480 4.303143 2.495309 12 C 4.276370 3.789084 4.671015 5.362988 4.632098 13 O 5.072962 4.752533 5.673311 6.144307 5.055876 14 H 4.848587 4.147170 4.880959 5.913389 5.441406 15 H 4.480106 3.265666 3.487586 5.368086 5.933963 16 H 4.465413 3.253730 3.469215 5.345070 5.921644 17 H 4.006852 2.611683 2.335657 4.668578 5.891669 11 12 13 14 15 11 H 0.000000 12 C 2.648003 0.000000 13 O 2.758047 1.215520 0.000000 14 H 3.587964 1.112157 2.018307 0.000000 15 H 4.946655 2.969356 3.760270 2.857869 0.000000 16 H 4.966262 2.970646 4.072717 2.386403 1.763477 17 H 5.553561 4.060442 5.092464 3.854543 1.768429 16 17 16 H 0.000000 17 H 1.766584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5375617 1.5231087 0.9719369 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7455265291 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.23D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000216 0.000245 0.000049 Rot= 1.000000 -0.000017 0.000019 -0.000041 Ang= -0.01 deg. 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) = -384.882317515 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005215 0.000006411 -0.000002775 2 6 -0.000004865 0.000004833 0.000003809 3 6 0.001575107 -0.009627967 0.003760716 4 6 -0.000318666 0.005512935 -0.000915931 5 6 0.000009159 -0.000001068 0.000001763 6 6 -0.000006461 -0.000000183 0.000003212 7 6 0.000006844 -0.000002543 -0.000010579 8 1 -0.000002036 -0.000000182 0.000001368 9 1 0.000000718 0.000000059 -0.000001204 10 1 -0.000003535 0.000000429 0.000000305 11 1 -0.000001430 -0.000001533 0.000002280 12 6 -0.003707406 0.007763666 -0.008145865 13 8 0.002443983 -0.003653090 0.005301385 14 1 0.000006046 0.000002451 -0.000000874 15 1 -0.000001848 -0.000002226 0.000001984 16 1 0.000000840 -0.000001136 0.000001071 17 1 -0.000001664 -0.000000855 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627967 RMS 0.002537764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007533483 RMS 0.001123794 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 53 out of 61 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 DE= -1.05D-07 DEPred=-1.07D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 7.52D-03 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00085 0.01245 0.01776 0.01942 0.01957 Eigenvalues --- 0.02172 0.02347 0.02396 0.02590 0.02790 Eigenvalues --- 0.04290 0.06027 0.06456 0.11615 0.12681 Eigenvalues --- 0.13340 0.14199 0.14269 0.15228 0.15672 Eigenvalues --- 0.15744 0.16383 0.20490 0.20712 0.21262 Eigenvalues --- 0.21916 0.22513 0.29886 0.31519 0.31769 Eigenvalues --- 0.32467 0.33139 0.34027 0.34168 0.35182 Eigenvalues --- 0.35224 0.35320 0.35534 0.42350 0.43800 Eigenvalues --- 0.47242 0.48158 0.48563 0.874021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00089823D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88341 0.11659 Iteration 1 RMS(Cart)= 0.00013223 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85940 -0.00000 -0.00001 0.00001 0.00000 2.85940 R2 2.07169 -0.00000 0.00000 -0.00001 -0.00001 2.07168 R3 2.07415 0.00000 -0.00001 0.00001 -0.00000 2.07415 R4 2.06730 0.00000 0.00000 0.00001 0.00001 2.06730 R5 2.66821 -0.00004 0.00002 -0.00002 0.00000 2.66821 R6 2.64306 -0.00001 -0.00001 -0.00001 -0.00001 2.64305 R7 2.64858 -0.00004 0.00000 0.00000 0.00001 2.64859 R8 2.81485 0.00000 -0.00002 0.00004 0.00001 2.81486 R9 2.63176 -0.00000 0.00000 -0.00001 -0.00000 2.63175 R10 2.05281 -0.00000 0.00000 -0.00000 -0.00000 2.05281 R11 2.63661 0.00005 0.00000 0.00001 0.00001 2.63662 R12 2.05283 0.00000 -0.00000 0.00000 0.00000 2.05283 R13 2.63874 0.00005 0.00001 0.00000 0.00001 2.63875 R14 2.05377 -0.00000 -0.00000 -0.00000 -0.00000 2.05377 R15 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R16 2.29700 0.00001 0.00000 0.00001 0.00001 2.29701 R17 2.10167 -0.00000 0.00001 -0.00001 -0.00001 2.10167 A1 1.95282 0.00000 -0.00002 0.00002 -0.00000 1.95282 A2 1.95306 -0.00000 0.00002 -0.00002 -0.00000 1.95306 A3 1.93222 -0.00000 0.00000 -0.00001 -0.00001 1.93222 A4 1.86736 0.00000 -0.00002 0.00002 0.00001 1.86737 A5 1.87949 0.00000 0.00001 -0.00001 0.00000 1.87949 A6 1.87501 0.00000 0.00001 -0.00000 0.00000 1.87501 A7 2.12430 0.00005 0.00001 -0.00001 -0.00001 2.12429 A8 2.09918 0.00004 0.00001 -0.00001 -0.00000 2.09918 A9 2.05941 -0.00009 -0.00002 0.00002 0.00001 2.05942 A10 2.10175 0.00020 0.00001 -0.00001 -0.00000 2.10175 A11 2.11597 -0.00001 -0.00004 0.00003 -0.00001 2.11596 A12 2.06004 0.00001 0.00004 -0.00001 0.00002 2.06007 A13 2.10550 -0.00010 0.00000 -0.00000 -0.00000 2.10549 A14 2.06970 0.00005 -0.00001 0.00002 0.00002 2.06972 A15 2.10795 0.00004 0.00001 -0.00002 -0.00001 2.10794 A16 2.08246 -0.00001 -0.00001 0.00001 0.00000 2.08246 A17 2.09823 0.00001 0.00001 0.00001 0.00002 2.09825 A18 2.10249 0.00000 0.00000 -0.00002 -0.00002 2.10247 A19 2.09736 0.00004 0.00001 -0.00001 -0.00000 2.09736 A20 2.09721 -0.00002 0.00000 -0.00000 -0.00000 2.09721 A21 2.08859 -0.00002 -0.00001 0.00001 0.00000 2.08860 A22 2.11898 -0.00000 0.00001 -0.00001 -0.00000 2.11897 A23 2.07721 0.00000 -0.00000 0.00002 0.00002 2.07723 A24 2.08697 0.00000 -0.00000 -0.00001 -0.00002 2.08695 A25 2.16856 0.00008 -0.00001 -0.00003 -0.00004 2.16852 A26 2.01629 0.00009 -0.00000 0.00007 0.00007 2.01636 A27 2.09753 0.00008 0.00001 -0.00005 -0.00003 2.09750 D1 -1.00100 -0.00004 -0.00028 -0.00010 -0.00038 -1.00138 D2 2.11386 0.00003 -0.00037 0.00000 -0.00036 2.11350 D3 1.09451 -0.00003 -0.00031 -0.00007 -0.00037 1.09414 D4 -2.07382 0.00003 -0.00039 0.00003 -0.00036 -2.07418 D5 -3.09759 -0.00004 -0.00028 -0.00009 -0.00037 -3.09797 D6 0.01726 0.00003 -0.00037 0.00001 -0.00036 0.01690 D7 -3.11939 -0.00084 -0.00012 0.00006 -0.00006 -3.11945 D8 -0.09171 0.00119 -0.00004 0.00011 0.00007 -0.09164 D9 0.04835 -0.00091 -0.00003 -0.00003 -0.00007 0.04828 D10 3.07603 0.00112 0.00004 0.00002 0.00006 3.07609 D11 3.12880 0.00029 0.00006 -0.00002 0.00004 3.12885 D12 -0.00471 0.00016 0.00006 -0.00004 0.00003 -0.00469 D13 -0.03855 0.00036 -0.00002 0.00007 0.00006 -0.03849 D14 3.11112 0.00023 -0.00002 0.00006 0.00004 3.11116 D15 -0.02956 0.00094 0.00007 -0.00003 0.00005 -0.02951 D16 3.12117 0.00080 0.00004 -0.00003 0.00000 3.12118 D17 -3.06082 -0.00103 0.00001 -0.00008 -0.00007 -3.06089 D18 0.08991 -0.00116 -0.00003 -0.00009 -0.00011 0.08979 D19 2.41511 0.00554 -0.00007 -0.00004 -0.00012 2.41499 D20 -0.68334 -0.00100 -0.00017 0.00006 -0.00010 -0.68344 D21 -0.83776 0.00753 0.00000 0.00000 0.00000 -0.83776 D22 2.34698 0.00100 -0.00010 0.00011 0.00002 2.34700 D23 -0.00064 -0.00037 -0.00006 0.00005 -0.00001 -0.00065 D24 3.13914 -0.00025 -0.00006 0.00007 0.00001 3.13916 D25 3.13161 -0.00024 -0.00002 0.00006 0.00003 3.13164 D26 -0.01179 -0.00011 -0.00002 0.00008 0.00006 -0.01173 D27 0.01082 -0.00019 0.00001 -0.00001 -0.00000 0.01082 D28 -3.13676 0.00007 0.00001 -0.00001 -0.00000 -3.13677 D29 -3.12896 -0.00031 0.00000 -0.00003 -0.00003 -3.12899 D30 0.00664 -0.00006 0.00001 -0.00003 -0.00003 0.00662 D31 0.00936 0.00019 0.00003 -0.00005 -0.00002 0.00934 D32 -3.14035 0.00032 0.00003 -0.00004 -0.00000 -3.14036 D33 -3.12627 -0.00006 0.00003 -0.00005 -0.00002 -3.12629 D34 0.00721 0.00007 0.00003 -0.00003 -0.00001 0.00720 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.114920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0976 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.412 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4016 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4896 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3927 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2155 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1122 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8881 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9022 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7083 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.9919 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6866 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7133 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.2741 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9955 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4214 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.2362 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.0318 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6361 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.5852 -DE/DX = 0.0001 ! ! A15 A(5,4,11) 120.7766 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3161 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2199 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4639 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1701 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1614 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6676 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4084 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0154 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5746 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2491 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.5252 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1797 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -57.3531 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.1152 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 62.7106 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.8212 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -177.4791 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.9892 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.728 -DE/DX = -0.0008 ! ! D8 D(1,2,3,12) -5.2545 -DE/DX = 0.0012 ! ! D9 D(7,2,3,4) 2.7702 -DE/DX = -0.0009 ! ! D10 D(7,2,3,12) 176.2437 -DE/DX = 0.0011 ! ! D11 D(1,2,7,6) 179.2671 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.2701 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.2086 -DE/DX = 0.0004 ! ! D14 D(3,2,7,8) 178.2542 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.6934 -DE/DX = 0.0009 ! ! D16 D(2,3,4,11) 178.8301 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -175.3722 -DE/DX = -0.001 ! ! D18 D(12,3,4,11) 5.1514 -DE/DX = -0.0012 ! ! D19 D(2,3,12,13) 138.3754 -DE/DX = 0.0055 ! ! D20 D(2,3,12,14) -39.1525 -DE/DX = -0.001 ! ! D21 D(4,3,12,13) -47.9999 -DE/DX = 0.0075 ! ! D22 D(4,3,12,14) 134.4722 -DE/DX = 0.001 ! ! D23 D(3,4,5,6) -0.0368 -DE/DX = -0.0004 ! ! D24 D(3,4,5,10) 179.8595 -DE/DX = -0.0003 ! ! D25 D(11,4,5,6) 179.4281 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.6756 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.6201 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.7234 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.276 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.3805 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.5363 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9289 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.1219 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.4128 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00948914 RMS(Int)= 0.00772190 Iteration 2 RMS(Cart)= 0.00020669 RMS(Int)= 0.00771917 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00771917 Iteration 1 RMS(Cart)= 0.00398847 RMS(Int)= 0.00327207 Iteration 2 RMS(Cart)= 0.00168594 RMS(Int)= 0.00364964 Iteration 3 RMS(Cart)= 0.00071396 RMS(Int)= 0.00400093 Iteration 4 RMS(Cart)= 0.00030259 RMS(Int)= 0.00417506 Iteration 5 RMS(Cart)= 0.00012829 RMS(Int)= 0.00425276 Iteration 6 RMS(Cart)= 0.00005440 RMS(Int)= 0.00428636 Iteration 7 RMS(Cart)= 0.00002307 RMS(Int)= 0.00430072 Iteration 8 RMS(Cart)= 0.00000978 RMS(Int)= 0.00430683 Iteration 9 RMS(Cart)= 0.00000415 RMS(Int)= 0.00430943 Iteration 10 RMS(Cart)= 0.00000176 RMS(Int)= 0.00431053 Iteration 11 RMS(Cart)= 0.00000075 RMS(Int)= 0.00431100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042401 -0.424182 0.043602 2 6 0 0.001145 -0.149312 1.530986 3 6 0 1.166747 0.172015 2.259643 4 6 0 1.101644 0.409783 3.639102 5 6 0 -0.116877 0.352376 4.311008 6 6 0 -1.278840 0.061716 3.594884 7 6 0 -1.215367 -0.178338 2.220506 8 1 0 -2.127818 -0.398655 1.671398 9 1 0 -2.237771 0.018743 4.104547 10 1 0 -0.160082 0.532233 5.381456 11 1 0 2.019294 0.646025 4.170287 12 6 0 2.508796 0.162543 1.613393 13 8 0 3.392766 0.959632 1.860821 14 1 0 2.690045 -0.668735 0.897141 15 1 0 0.463937 0.418850 -0.516263 16 1 0 0.653850 -1.304367 -0.193291 17 1 0 -0.963742 -0.610328 -0.343436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513131 0.000000 3 C 2.555472 1.411673 0.000000 4 C 3.839936 2.442916 1.401314 0.000000 5 C 4.340411 2.827392 2.426586 1.392676 0.000000 6 C 3.820128 2.437739 2.788535 2.406202 1.395519 7 C 2.526129 1.398636 2.408059 2.779720 2.420442 8 H 2.712973 2.148109 3.394975 3.867151 3.402275 9 H 4.678316 3.415290 3.875294 3.394296 2.156879 10 H 5.426639 3.913645 3.411151 2.154703 1.086312 11 H 4.699252 3.416343 2.145247 1.086301 2.160847 12 C 2.981878 2.528312 1.489572 2.478851 3.769260 13 O 4.054895 3.583524 2.394694 2.951924 4.323167 14 H 2.792553 2.811004 2.209912 3.347323 4.536074 15 H 1.096286 2.174445 2.874113 4.204023 4.862542 16 H 1.097594 2.175616 2.908548 4.222092 4.860815 17 H 1.093971 2.158008 3.453558 4.600767 4.827818 6 7 8 9 10 6 C 0.000000 7 C 1.396628 0.000000 8 H 2.152326 1.087486 0.000000 9 H 1.086808 2.152618 2.471139 0.000000 10 H 2.159825 3.407366 4.301520 2.492180 0.000000 11 H 3.398558 3.865780 4.953216 4.303534 2.495909 12 C 4.275823 3.788691 4.670814 5.362502 4.632265 13 O 5.063312 4.760172 5.688381 6.133720 5.019987 14 H 4.854217 4.152593 4.887149 5.919751 5.447443 15 H 4.479548 3.265976 3.488749 5.367606 5.931724 16 H 4.466737 3.253971 3.469157 5.346354 5.925655 17 H 4.007655 2.612227 2.336543 4.669415 5.892852 11 12 13 14 15 11 H 0.000000 12 C 2.647843 0.000000 13 O 2.705255 1.215720 0.000000 14 H 3.590541 1.112156 2.018434 0.000000 15 H 4.943126 2.963542 3.810646 2.852386 0.000000 16 H 4.970843 2.976031 4.104477 2.395654 1.763477 17 H 5.554333 4.060176 5.128615 3.859093 1.768429 16 17 16 H 0.000000 17 H 1.766588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5251977 1.5298570 0.9708072 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7712356169 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.015389 0.004340 0.003552 Rot= 0.999997 -0.000718 0.001623 0.001638 Ang= -0.28 deg. 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) = -384.883330372 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029717 -0.000081143 -0.000005392 2 6 -0.000311912 -0.000408453 0.000520490 3 6 0.001388792 -0.005730602 0.000305234 4 6 -0.000497778 0.004829572 -0.000410249 5 6 0.000099761 -0.000148849 -0.000198315 6 6 0.000057720 0.000123740 -0.000200661 7 6 -0.000141763 -0.000233869 0.000058709 8 1 -0.000038271 -0.000021021 0.000051295 9 1 -0.000009619 -0.000016611 -0.000005075 10 1 -0.000013695 -0.000016818 -0.000004159 11 1 0.000010566 -0.000088858 -0.000220410 12 6 -0.000187987 0.001418657 0.000382582 13 8 0.000909977 -0.001785631 0.002332918 14 1 -0.001225245 0.002099355 -0.002627153 15 1 -0.000043387 -0.000003885 -0.000017804 16 1 -0.000023031 0.000039350 0.000026000 17 1 -0.000003845 0.000025067 0.000011989 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730602 RMS 0.001282501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071183 RMS 0.000783718 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00085 0.01238 0.01775 0.01940 0.01957 Eigenvalues --- 0.02171 0.02348 0.02395 0.02590 0.02791 Eigenvalues --- 0.04283 0.06027 0.06456 0.11615 0.12683 Eigenvalues --- 0.13340 0.14199 0.14268 0.15233 0.15672 Eigenvalues --- 0.15744 0.16372 0.20491 0.20715 0.21268 Eigenvalues --- 0.21918 0.22515 0.29886 0.31521 0.31771 Eigenvalues --- 0.32467 0.33140 0.34027 0.34168 0.35182 Eigenvalues --- 0.35224 0.35320 0.35534 0.42355 0.43804 Eigenvalues --- 0.47242 0.48159 0.48565 0.874021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.39424129D-04 EMin= 8.54616281D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01893857 RMS(Int)= 0.00086924 Iteration 2 RMS(Cart)= 0.00082470 RMS(Int)= 0.00022004 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00022004 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85940 -0.00001 0.00000 0.00055 0.00055 2.85995 R2 2.07168 -0.00001 0.00000 -0.00053 -0.00053 2.07115 R3 2.07415 -0.00005 0.00000 -0.00018 -0.00018 2.07397 R4 2.06731 -0.00000 0.00000 0.00020 0.00020 2.06750 R5 2.66768 0.00031 0.00000 0.00149 0.00150 2.66917 R6 2.64304 0.00003 0.00000 -0.00012 -0.00012 2.64292 R7 2.64810 0.00002 0.00000 0.00171 0.00172 2.64982 R8 2.81488 -0.00050 0.00000 -0.00355 -0.00355 2.81134 R9 2.63178 -0.00013 0.00000 -0.00131 -0.00131 2.63046 R10 2.05281 -0.00012 0.00000 -0.00025 -0.00025 2.05256 R11 2.63715 -0.00001 0.00000 0.00041 0.00041 2.63756 R12 2.05283 -0.00001 0.00000 0.00003 0.00003 2.05286 R13 2.63925 -0.00023 0.00000 -0.00037 -0.00037 2.63887 R14 2.05377 0.00001 0.00000 -0.00004 -0.00004 2.05373 R15 2.05505 0.00001 0.00000 0.00002 0.00002 2.05507 R16 2.29738 -0.00003 0.00000 0.00120 0.00120 2.29858 R17 2.10167 -0.00008 0.00000 -0.00132 -0.00132 2.10035 A1 1.95282 0.00004 0.00000 0.00122 0.00122 1.95404 A2 1.95306 -0.00001 0.00000 0.00033 0.00033 1.95339 A3 1.93222 -0.00003 0.00000 -0.00153 -0.00153 1.93069 A4 1.86737 0.00001 0.00000 0.00075 0.00075 1.86812 A5 1.87949 -0.00002 0.00000 -0.00033 -0.00032 1.87916 A6 1.87501 0.00002 0.00000 -0.00046 -0.00046 1.87455 A7 2.12494 0.00003 0.00000 0.00248 0.00247 2.12742 A8 2.09966 -0.00017 0.00000 -0.00321 -0.00321 2.09644 A9 2.05831 0.00015 0.00000 0.00075 0.00075 2.05906 A10 2.10410 -0.00020 0.00000 -0.00242 -0.00246 2.10164 A11 2.11593 0.00076 0.00000 0.00285 0.00280 2.11873 A12 2.06011 -0.00046 0.00000 -0.00169 -0.00174 2.05837 A13 2.10434 0.00000 0.00000 0.00171 0.00171 2.10605 A14 2.07033 -0.00021 0.00000 -0.00314 -0.00314 2.06718 A15 2.10850 0.00021 0.00000 0.00143 0.00143 2.10993 A16 2.08234 0.00012 0.00000 -0.00045 -0.00045 2.08189 A17 2.09831 -0.00004 0.00000 0.00118 0.00118 2.09949 A18 2.10254 -0.00007 0.00000 -0.00074 -0.00074 2.10180 A19 2.09780 0.00005 0.00000 0.00008 0.00007 2.09787 A20 2.09700 -0.00002 0.00000 0.00004 0.00004 2.09704 A21 2.08839 -0.00004 0.00000 -0.00013 -0.00013 2.08826 A22 2.11894 -0.00011 0.00000 0.00017 0.00017 2.11911 A23 2.07723 0.00012 0.00000 0.00075 0.00075 2.07798 A24 2.08700 -0.00001 0.00000 -0.00092 -0.00092 2.08607 A25 2.16837 -0.00034 0.00000 -0.00085 -0.00197 2.16640 A26 2.01639 0.00024 0.00000 0.00472 0.00360 2.01998 A27 2.09745 0.00011 0.00000 -0.00023 -0.00135 2.09610 D1 -1.00185 -0.00008 0.00000 0.00547 0.00547 -0.99639 D2 2.11397 0.00003 0.00000 0.00597 0.00597 2.11994 D3 1.09366 -0.00005 0.00000 0.00751 0.00751 1.10117 D4 -2.07370 0.00006 0.00000 0.00801 0.00802 -2.06569 D5 -3.09845 -0.00006 0.00000 0.00611 0.00611 -3.09234 D6 0.01738 0.00006 0.00000 0.00661 0.00661 0.02399 D7 -3.13119 -0.00060 0.00000 0.00855 0.00855 -3.12264 D8 -0.07516 0.00079 0.00000 -0.00923 -0.00925 -0.08440 D9 0.03559 -0.00071 0.00000 0.00812 0.00811 0.04370 D10 3.09162 0.00068 0.00000 -0.00967 -0.00968 3.08194 D11 3.13291 0.00020 0.00000 -0.00232 -0.00233 3.13058 D12 -0.00243 0.00009 0.00000 -0.00158 -0.00159 -0.00402 D13 -0.03349 0.00031 0.00000 -0.00181 -0.00182 -0.03530 D14 3.11436 0.00020 0.00000 -0.00107 -0.00108 3.11329 D15 -0.01650 0.00071 0.00000 -0.00953 -0.00952 -0.02603 D16 3.13234 0.00056 0.00000 -0.00981 -0.00980 3.12254 D17 -3.07521 -0.00069 0.00000 0.00747 0.00744 -3.06777 D18 0.07362 -0.00084 0.00000 0.00719 0.00717 0.08079 D19 2.49202 0.00224 0.00000 0.01739 0.01741 2.50944 D20 -0.69728 0.00271 0.00000 0.10565 0.10564 -0.59165 D21 -0.73304 0.00360 0.00000 0.00000 0.00001 -0.73304 D22 2.36084 0.00407 0.00000 0.08826 0.08823 2.44907 D23 -0.00584 -0.00030 0.00000 0.00435 0.00435 -0.00150 D24 3.13566 -0.00021 0.00000 0.00293 0.00293 3.13859 D25 3.12834 -0.00014 0.00000 0.00462 0.00461 3.13295 D26 -0.01334 -0.00005 0.00000 0.00320 0.00320 -0.01014 D27 0.00821 -0.00010 0.00000 0.00203 0.00203 0.01025 D28 -3.13586 0.00004 0.00000 -0.00133 -0.00133 -3.13718 D29 -3.13329 -0.00019 0.00000 0.00345 0.00345 -3.12984 D30 0.00583 -0.00005 0.00000 0.00009 0.00009 0.00591 D31 0.01199 0.00009 0.00000 -0.00329 -0.00329 0.00870 D32 -3.13589 0.00019 0.00000 -0.00403 -0.00403 -3.13992 D33 -3.12714 -0.00005 0.00000 0.00005 0.00005 -3.12709 D34 0.00817 0.00006 0.00000 -0.00069 -0.00069 0.00748 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.103003 0.001800 NO RMS Displacement 0.018955 0.001200 NO Predicted change in Energy=-3.265050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044715 -0.431638 0.046384 2 6 0 0.004850 -0.149550 1.532750 3 6 0 1.169785 0.176408 2.261949 4 6 0 1.100797 0.409805 3.642888 5 6 0 -0.118476 0.354911 4.312194 6 6 0 -1.279424 0.065718 3.593413 7 6 0 -1.212931 -0.177548 2.219941 8 1 0 -2.124552 -0.400277 1.670406 9 1 0 -2.239440 0.023360 4.101033 10 1 0 -0.164484 0.534008 5.382668 11 1 0 2.019150 0.640454 4.175045 12 6 0 2.514051 0.155322 1.624968 13 8 0 3.403809 0.943575 1.882860 14 1 0 2.665314 -0.619541 0.842634 15 1 0 0.469982 0.405835 -0.518434 16 1 0 0.650109 -1.316931 -0.186547 17 1 0 -0.963124 -0.613912 -0.338370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513421 0.000000 3 C 2.558169 1.412464 0.000000 4 C 3.841637 2.442676 1.402222 0.000000 5 C 4.340786 2.827544 2.427959 1.391981 0.000000 6 C 3.818654 2.437628 2.789924 2.405472 1.395736 7 C 2.524002 1.398573 2.409230 2.779046 2.420509 8 H 2.710009 2.148527 3.396344 3.866497 3.402014 9 H 4.675956 3.415086 3.876657 3.393585 2.157082 10 H 5.426985 3.913796 3.412776 2.154808 1.086328 11 H 4.700384 3.415148 2.143990 1.086168 2.160969 12 C 2.988990 2.529336 1.487696 2.476702 3.767124 13 O 4.067845 3.587537 2.392303 2.947283 4.319107 14 H 2.745333 2.788408 2.210112 3.368782 4.553778 15 H 1.096007 2.175352 2.876264 4.208865 4.866605 16 H 1.097498 2.176033 2.914663 4.224845 4.860499 17 H 1.094075 2.157242 3.454789 4.599803 4.824914 6 7 8 9 10 6 C 0.000000 7 C 1.396432 0.000000 8 H 2.151593 1.087498 0.000000 9 H 1.086786 2.152345 2.469943 0.000000 10 H 2.159588 3.407110 4.300657 2.491745 0.000000 11 H 3.398412 3.864958 4.952434 4.303704 2.497587 12 C 4.274723 3.788824 4.671980 5.361342 4.630148 13 O 5.062538 4.762859 5.693317 6.132972 5.014890 14 H 4.857707 4.139217 4.865809 5.923436 5.472691 15 H 4.481449 3.266685 3.488903 5.369053 5.936496 16 H 4.463509 3.249662 3.462264 5.341275 5.925007 17 H 4.002606 2.607254 2.330179 4.662981 5.889467 11 12 13 14 15 11 H 0.000000 12 C 2.642569 0.000000 13 O 2.695046 1.216356 0.000000 14 H 3.620784 1.111458 2.017617 0.000000 15 H 4.948101 2.972397 3.829193 2.779098 0.000000 16 H 4.972838 2.987205 4.120097 2.367830 1.763666 17 H 5.553224 4.066591 5.140986 3.815804 1.768078 16 17 16 H 0.000000 17 H 1.766297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5214885 1.5314434 0.9699789 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7730445130 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.014648 -0.002867 0.004769 Rot= 0.999998 0.000276 0.001287 0.001372 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.883649306 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108322 -0.000161163 0.000049773 2 6 0.000116152 -0.000083847 -0.000041101 3 6 0.001424487 -0.009194129 0.003264044 4 6 -0.000235667 0.005018956 -0.000941957 5 6 -0.000240893 0.000016309 -0.000062139 6 6 0.000143439 -0.000003644 -0.000078711 7 6 -0.000171195 0.000076443 0.000262772 8 1 0.000055172 0.000002711 -0.000044220 9 1 -0.000025032 -0.000008027 0.000016242 10 1 0.000066303 -0.000020960 -0.000010034 11 1 0.000016413 0.000035562 -0.000038536 12 6 -0.003056324 0.008324585 -0.006969548 13 8 0.002051459 -0.004070781 0.004617963 14 1 -0.000135401 -0.000061112 0.000036771 15 1 0.000047401 0.000078161 -0.000045071 16 1 -0.000008007 0.000028941 -0.000024561 17 1 0.000060015 0.000021994 0.000008312 ------------------------------------------------------------------- Cartesian Forces: Max 0.009194129 RMS 0.002396798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086581 RMS 0.001058840 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-04 DEPred=-3.27D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.2194D+00 4.2789D-01 Trust test= 9.77D-01 RLast= 1.43D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01233 0.01772 0.01949 0.01958 Eigenvalues --- 0.02173 0.02346 0.02394 0.02591 0.02790 Eigenvalues --- 0.04422 0.06031 0.06450 0.11615 0.12681 Eigenvalues --- 0.13347 0.14211 0.14258 0.15237 0.15672 Eigenvalues --- 0.15739 0.16351 0.20492 0.20714 0.21278 Eigenvalues --- 0.21913 0.22508 0.29878 0.31519 0.31769 Eigenvalues --- 0.32468 0.33137 0.34028 0.34168 0.35182 Eigenvalues --- 0.35224 0.35320 0.35534 0.42350 0.43793 Eigenvalues --- 0.47242 0.48155 0.48567 0.874001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94421382D-06 EMin= 8.54871470D-04 Quartic linear search produced a step of -0.00269. Iteration 1 RMS(Cart)= 0.00110686 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 0.00002 -0.00000 0.00002 0.00002 2.85997 R2 2.07115 0.00010 0.00000 0.00031 0.00031 2.07147 R3 2.07397 -0.00002 0.00000 -0.00005 -0.00005 2.07392 R4 2.06750 -0.00006 -0.00000 -0.00018 -0.00018 2.06733 R5 2.66917 -0.00005 -0.00000 -0.00009 -0.00009 2.66908 R6 2.64292 0.00014 0.00000 0.00032 0.00032 2.64324 R7 2.64982 -0.00016 -0.00000 -0.00017 -0.00017 2.64964 R8 2.81134 -0.00010 0.00001 -0.00025 -0.00024 2.81109 R9 2.63046 0.00006 0.00000 0.00012 0.00012 2.63059 R10 2.05256 0.00000 0.00000 -0.00001 -0.00001 2.05255 R11 2.63756 -0.00008 -0.00000 -0.00028 -0.00028 2.63728 R12 2.05286 -0.00002 -0.00000 -0.00004 -0.00004 2.05282 R13 2.63887 -0.00008 0.00000 -0.00027 -0.00027 2.63861 R14 2.05373 0.00003 0.00000 0.00009 0.00009 2.05381 R15 2.05507 -0.00002 -0.00000 -0.00007 -0.00007 2.05500 R16 2.29858 -0.00016 -0.00000 -0.00028 -0.00028 2.29830 R17 2.10035 -0.00000 0.00000 0.00015 0.00016 2.10051 A1 1.95404 -0.00003 -0.00000 -0.00017 -0.00018 1.95386 A2 1.95339 0.00004 -0.00000 0.00021 0.00021 1.95360 A3 1.93069 0.00002 0.00000 0.00017 0.00017 1.93086 A4 1.86812 -0.00002 -0.00000 -0.00012 -0.00012 1.86799 A5 1.87916 -0.00000 0.00000 -0.00014 -0.00014 1.87902 A6 1.87455 -0.00001 0.00000 0.00004 0.00004 1.87459 A7 2.12742 0.00008 -0.00001 0.00006 0.00005 2.12747 A8 2.09644 0.00004 0.00001 0.00005 0.00006 2.09651 A9 2.05906 -0.00012 -0.00000 -0.00013 -0.00013 2.05893 A10 2.10164 0.00016 0.00001 -0.00007 -0.00006 2.10158 A11 2.11873 0.00015 -0.00001 0.00074 0.00073 2.11946 A12 2.05837 -0.00015 0.00000 -0.00095 -0.00094 2.05743 A13 2.10605 -0.00007 -0.00000 0.00006 0.00006 2.10611 A14 2.06718 -0.00000 0.00001 -0.00032 -0.00032 2.06687 A15 2.10993 0.00007 -0.00000 0.00026 0.00025 2.11018 A16 2.08189 0.00001 0.00000 0.00002 0.00003 2.08192 A17 2.09949 -0.00007 -0.00000 -0.00046 -0.00047 2.09903 A18 2.10180 0.00006 0.00000 0.00044 0.00044 2.10224 A19 2.09787 0.00002 -0.00000 -0.00004 -0.00004 2.09783 A20 2.09704 -0.00001 -0.00000 0.00004 0.00004 2.09709 A21 2.08826 -0.00001 0.00000 -0.00000 -0.00000 2.08826 A22 2.11911 0.00001 -0.00000 0.00009 0.00009 2.11920 A23 2.07798 -0.00008 -0.00000 -0.00056 -0.00056 2.07742 A24 2.08607 0.00006 0.00000 0.00047 0.00047 2.08654 A25 2.16640 0.00022 0.00001 0.00113 0.00114 2.16754 A26 2.01998 -0.00016 -0.00001 -0.00175 -0.00176 2.01823 A27 2.09610 0.00016 0.00000 0.00063 0.00064 2.09674 D1 -0.99639 -0.00002 -0.00001 0.00216 0.00215 -0.99424 D2 2.11994 0.00003 -0.00002 0.00162 0.00160 2.12154 D3 1.10117 -0.00004 -0.00002 0.00204 0.00202 1.10319 D4 -2.06569 0.00002 -0.00002 0.00149 0.00147 -2.06422 D5 -3.09234 -0.00001 -0.00002 0.00234 0.00233 -3.09001 D6 0.02399 0.00004 -0.00002 0.00180 0.00178 0.02577 D7 -3.12264 -0.00077 -0.00002 0.00122 0.00119 -3.12145 D8 -0.08440 0.00110 0.00002 -0.00195 -0.00192 -0.08632 D9 0.04370 -0.00082 -0.00002 0.00175 0.00173 0.04542 D10 3.08194 0.00104 0.00003 -0.00141 -0.00139 3.08055 D11 3.13058 0.00026 0.00001 -0.00079 -0.00078 3.12980 D12 -0.00402 0.00015 0.00000 -0.00021 -0.00021 -0.00422 D13 -0.03530 0.00031 0.00000 -0.00131 -0.00131 -0.03661 D14 3.11329 0.00020 0.00000 -0.00073 -0.00073 3.11255 D15 -0.02603 0.00085 0.00003 -0.00131 -0.00129 -0.02731 D16 3.12254 0.00075 0.00003 -0.00010 -0.00007 3.12246 D17 -3.06777 -0.00097 -0.00002 0.00165 0.00162 -3.06615 D18 0.08079 -0.00107 -0.00002 0.00286 0.00284 0.08363 D19 2.50944 0.00525 -0.00005 0.00304 0.00299 2.51242 D20 -0.59165 -0.00094 -0.00028 0.00251 0.00223 -0.58942 D21 -0.73304 0.00709 -0.00000 0.00000 -0.00000 -0.73304 D22 2.44907 0.00090 -0.00024 -0.00053 -0.00076 2.44831 D23 -0.00150 -0.00034 -0.00001 0.00037 0.00035 -0.00114 D24 3.13859 -0.00024 -0.00001 -0.00027 -0.00028 3.13831 D25 3.13295 -0.00024 -0.00001 -0.00088 -0.00089 3.13206 D26 -0.01014 -0.00014 -0.00001 -0.00152 -0.00153 -0.01167 D27 0.01025 -0.00018 -0.00001 0.00009 0.00008 0.01033 D28 -3.13718 0.00006 0.00000 -0.00009 -0.00009 -3.13727 D29 -3.12984 -0.00028 -0.00001 0.00073 0.00072 -3.12912 D30 0.00591 -0.00005 -0.00000 0.00055 0.00055 0.00646 D31 0.00870 0.00019 0.00001 0.00041 0.00042 0.00912 D32 -3.13992 0.00030 0.00001 -0.00018 -0.00017 -3.14009 D33 -3.12709 -0.00004 -0.00000 0.00059 0.00059 -3.12650 D34 0.00748 0.00007 0.00000 0.00001 0.00001 0.00748 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-9.465208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044488 -0.431853 0.046241 2 6 0 0.004731 -0.149241 1.532519 3 6 0 1.169463 0.178067 2.261343 4 6 0 1.100688 0.410476 3.642367 5 6 0 -0.118455 0.354772 4.311979 6 6 0 -1.279340 0.065349 3.593479 7 6 0 -1.213042 -0.177448 2.220058 8 1 0 -2.124363 -0.400580 1.670265 9 1 0 -2.239250 0.022273 4.101337 10 1 0 -0.163701 0.532939 5.382617 11 1 0 2.019083 0.642134 4.174004 12 6 0 2.514220 0.155972 1.625737 13 8 0 3.405339 0.942263 1.884217 14 1 0 2.663800 -0.619586 0.843651 15 1 0 0.470920 0.405161 -0.518701 16 1 0 0.648917 -1.317807 -0.186550 17 1 0 -0.963371 -0.612891 -0.338779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513431 0.000000 3 C 2.558173 1.412414 0.000000 4 C 3.841510 2.442511 1.402131 0.000000 5 C 4.340720 2.827472 2.427975 1.392046 0.000000 6 C 3.818720 2.437712 2.789968 2.405418 1.395587 7 C 2.524200 1.398741 2.409237 2.778842 2.420229 8 H 2.709676 2.148298 3.396100 3.866258 3.401893 9 H 4.676055 3.415215 3.876747 3.393603 2.157011 10 H 5.426884 3.913693 3.412566 2.154564 1.086304 11 H 4.700096 3.414869 2.143709 1.086165 2.161176 12 C 2.989970 2.529700 1.487567 2.475811 3.766483 13 O 4.069604 3.588762 2.392774 2.947084 4.319294 14 H 2.744431 2.786829 2.208879 3.367070 4.551881 15 H 1.096173 2.175361 2.875444 4.208458 4.866762 16 H 1.097470 2.176171 2.915611 4.225123 4.860365 17 H 1.093981 2.157302 3.454740 4.599689 4.824915 6 7 8 9 10 6 C 0.000000 7 C 1.396291 0.000000 8 H 2.151721 1.087459 0.000000 9 H 1.086831 2.152255 2.470246 0.000000 10 H 2.159701 3.406984 4.300838 2.492060 0.000000 11 H 3.398424 3.864745 4.952182 4.303825 2.497442 12 C 4.274496 3.789046 4.672065 5.361152 4.628986 13 O 5.063277 4.764031 5.694437 6.133791 5.014419 14 H 4.855826 4.137619 4.863925 5.921520 5.470401 15 H 4.482064 3.267409 3.489453 5.369951 5.936718 16 H 4.463173 3.249473 3.461236 5.340721 5.924629 17 H 4.002811 2.607604 2.330072 4.663253 5.889548 11 12 13 14 15 11 H 0.000000 12 C 2.641057 0.000000 13 O 2.693494 1.216207 0.000000 14 H 3.619234 1.111541 2.017928 0.000000 15 H 4.947166 2.972505 3.830576 2.777559 0.000000 16 H 4.973244 2.989275 4.122360 2.368244 1.763696 17 H 5.552957 4.067446 5.142553 3.815044 1.768047 16 17 16 H 0.000000 17 H 1.766226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5213991 1.5313074 0.9698179 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7739870459 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.22D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000711 0.000414 0.000014 Rot= 1.000000 -0.000015 0.000060 0.000066 Ang= -0.01 deg. 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) = -384.883650166 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020347 -0.000000371 0.000007220 2 6 0.000014261 0.000006610 -0.000033972 3 6 0.001494373 -0.009251076 0.003449544 4 6 -0.000354398 0.005171292 -0.000877692 5 6 -0.000024014 0.000008164 0.000011141 6 6 0.000009197 -0.000002655 -0.000012723 7 6 -0.000009187 -0.000001937 0.000020865 8 1 0.000005089 -0.000001846 -0.000011294 9 1 -0.000000860 0.000000412 0.000002774 10 1 0.000010008 0.000000082 0.000003186 11 1 0.000006746 -0.000003466 0.000000587 12 6 -0.003242507 0.008016598 -0.007240306 13 8 0.002099327 -0.003943312 0.004677324 14 1 0.000001246 0.000000083 0.000003094 15 1 0.000007121 -0.000006155 0.000002034 16 1 0.000004874 0.000006117 -0.000004856 17 1 -0.000000929 0.000001463 0.000003074 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251076 RMS 0.002410732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007086943 RMS 0.001057202 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 54 out of 61 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 DE= -8.60D-07 DEPred=-9.47D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 8.64D-03 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00085 0.01308 0.01789 0.01945 0.01952 Eigenvalues --- 0.02173 0.02340 0.02402 0.02593 0.02789 Eigenvalues --- 0.04442 0.06017 0.06437 0.11615 0.12585 Eigenvalues --- 0.13362 0.14094 0.14393 0.15167 0.15617 Eigenvalues --- 0.15795 0.16318 0.20542 0.20942 0.21231 Eigenvalues --- 0.22052 0.23218 0.29760 0.31474 0.31840 Eigenvalues --- 0.32506 0.33107 0.34032 0.34163 0.35186 Eigenvalues --- 0.35221 0.35322 0.35529 0.42401 0.43689 Eigenvalues --- 0.47249 0.48175 0.48572 0.870441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.45206901D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98192 0.01808 Iteration 1 RMS(Cart)= 0.00028610 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00001 -0.00000 -0.00002 -0.00002 2.85995 R2 2.07147 -0.00000 -0.00001 -0.00000 -0.00001 2.07146 R3 2.07392 -0.00000 0.00000 0.00000 0.00000 2.07392 R4 2.06733 -0.00000 0.00000 -0.00001 -0.00001 2.06732 R5 2.66908 -0.00003 0.00000 0.00001 0.00001 2.66909 R6 2.64324 0.00001 -0.00001 0.00003 0.00003 2.64326 R7 2.64964 -0.00002 0.00000 0.00001 0.00002 2.64966 R8 2.81109 0.00000 0.00000 0.00001 0.00002 2.81111 R9 2.63059 0.00001 -0.00000 0.00001 0.00001 2.63060 R10 2.05255 0.00001 0.00000 0.00002 0.00002 2.05257 R11 2.63728 0.00004 0.00001 -0.00001 -0.00000 2.63728 R12 2.05282 0.00000 0.00000 0.00001 0.00001 2.05282 R13 2.63861 0.00004 0.00000 -0.00002 -0.00001 2.63859 R14 2.05381 0.00000 -0.00000 0.00001 0.00000 2.05382 R15 2.05500 0.00000 0.00000 0.00000 0.00001 2.05501 R16 2.29830 -0.00002 0.00001 -0.00002 -0.00001 2.29829 R17 2.10051 -0.00000 -0.00000 -0.00002 -0.00002 2.10048 A1 1.95386 -0.00000 0.00000 -0.00002 -0.00001 1.95385 A2 1.95360 0.00001 -0.00000 0.00004 0.00003 1.95364 A3 1.93086 -0.00000 -0.00000 -0.00000 -0.00001 1.93085 A4 1.86799 -0.00001 0.00000 -0.00009 -0.00009 1.86791 A5 1.87902 0.00000 0.00000 0.00004 0.00004 1.87907 A6 1.87459 0.00000 -0.00000 0.00003 0.00003 1.87462 A7 2.12747 0.00007 -0.00000 0.00008 0.00008 2.12755 A8 2.09651 0.00002 -0.00000 -0.00006 -0.00006 2.09645 A9 2.05893 -0.00009 0.00000 -0.00002 -0.00002 2.05891 A10 2.10158 0.00017 0.00000 -0.00003 -0.00003 2.10155 A11 2.11946 -0.00002 -0.00001 -0.00004 -0.00006 2.11940 A12 2.05743 0.00002 0.00002 0.00011 0.00013 2.05755 A13 2.10611 -0.00008 -0.00000 0.00005 0.00005 2.10616 A14 2.06687 0.00004 0.00001 -0.00005 -0.00004 2.06682 A15 2.11018 0.00004 -0.00000 0.00000 -0.00000 2.11018 A16 2.08192 -0.00002 -0.00000 -0.00003 -0.00003 2.08189 A17 2.09903 -0.00000 0.00001 -0.00008 -0.00007 2.09896 A18 2.10224 0.00002 -0.00001 0.00010 0.00010 2.10234 A19 2.09783 0.00004 0.00000 -0.00000 -0.00000 2.09782 A20 2.09709 -0.00002 -0.00000 -0.00001 -0.00001 2.09707 A21 2.08826 -0.00001 0.00000 0.00002 0.00002 2.08827 A22 2.11920 0.00001 -0.00000 0.00004 0.00003 2.11923 A23 2.07742 -0.00002 0.00001 -0.00012 -0.00011 2.07732 A24 2.08654 0.00001 -0.00001 0.00008 0.00007 2.08661 A25 2.16754 0.00001 -0.00002 -0.00028 -0.00030 2.16724 A26 2.01823 0.00010 0.00003 0.00014 0.00017 2.01840 A27 2.09674 0.00010 -0.00001 0.00014 0.00013 2.09686 D1 -0.99424 -0.00003 -0.00004 0.00055 0.00051 -0.99373 D2 2.12154 0.00004 -0.00003 0.00057 0.00054 2.12208 D3 1.10319 -0.00003 -0.00004 0.00045 0.00042 1.10361 D4 -2.06422 0.00003 -0.00003 0.00047 0.00045 -2.06377 D5 -3.09001 -0.00003 -0.00004 0.00051 0.00047 -3.08954 D6 0.02577 0.00003 -0.00003 0.00053 0.00050 0.02627 D7 -3.12145 -0.00080 -0.00002 -0.00011 -0.00013 -3.12157 D8 -0.08632 0.00112 0.00003 0.00032 0.00036 -0.08597 D9 0.04542 -0.00086 -0.00003 -0.00012 -0.00015 0.04527 D10 3.08055 0.00106 0.00003 0.00031 0.00033 3.08088 D11 3.12980 0.00028 0.00001 0.00010 0.00011 3.12991 D12 -0.00422 0.00016 0.00000 0.00004 0.00005 -0.00418 D13 -0.03661 0.00034 0.00002 0.00012 0.00014 -0.03647 D14 3.11255 0.00022 0.00001 0.00006 0.00008 3.11263 D15 -0.02731 0.00088 0.00002 0.00002 0.00005 -0.02727 D16 3.12246 0.00075 0.00000 0.00002 0.00002 3.12248 D17 -3.06615 -0.00097 -0.00003 -0.00038 -0.00041 -3.06656 D18 0.08363 -0.00110 -0.00005 -0.00039 -0.00044 0.08319 D19 2.51242 0.00520 -0.00005 -0.00040 -0.00046 2.51196 D20 -0.58942 -0.00094 -0.00004 -0.00039 -0.00043 -0.58984 D21 -0.73304 0.00709 0.00000 0.00000 0.00000 -0.73304 D22 2.44831 0.00094 0.00001 0.00002 0.00004 2.44834 D23 -0.00114 -0.00035 -0.00001 0.00008 0.00007 -0.00107 D24 3.13831 -0.00024 0.00001 -0.00005 -0.00004 3.13827 D25 3.13206 -0.00022 0.00002 0.00009 0.00010 3.13217 D26 -0.01167 -0.00011 0.00003 -0.00004 -0.00001 -0.01168 D27 0.01033 -0.00018 -0.00000 -0.00008 -0.00008 0.01024 D28 -3.13727 0.00006 0.00000 -0.00007 -0.00007 -3.13734 D29 -3.12912 -0.00029 -0.00001 0.00004 0.00003 -3.12909 D30 0.00646 -0.00005 -0.00001 0.00006 0.00005 0.00651 D31 0.00912 0.00018 -0.00001 -0.00002 -0.00002 0.00909 D32 -3.14009 0.00030 0.00000 0.00004 0.00004 -3.14005 D33 -3.12650 -0.00006 -0.00001 -0.00003 -0.00004 -3.12654 D34 0.00748 0.00007 -0.00000 0.00002 0.00002 0.00751 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-3.513688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4124 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3987 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4876 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0862 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3963 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0868 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2162 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1115 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9478 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9331 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.6299 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0282 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6602 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4063 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8951 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 120.121 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9681 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4116 -DE/DX = 0.0002 ! ! A11 A(2,3,12) 121.4362 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.8819 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6712 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.4227 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.9043 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.285 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2653 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4496 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1967 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1542 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6483 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.421 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0276 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.55 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1908 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.6359 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.1343 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -56.9656 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.5554 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 63.208 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.271 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -177.0445 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.4765 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.8458 -DE/DX = -0.0008 ! ! D8 D(1,2,3,12) -4.946 -DE/DX = 0.0011 ! ! D9 D(7,2,3,4) 2.6026 -DE/DX = -0.0009 ! ! D10 D(7,2,3,12) 176.5024 -DE/DX = 0.0011 ! ! D11 D(1,2,7,6) 179.3241 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.242 -DE/DX = 0.0002 ! ! D13 D(3,2,7,6) -2.0976 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.3363 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.5649 -DE/DX = 0.0009 ! ! D16 D(2,3,4,11) 178.9039 -DE/DX = 0.0008 ! ! D17 D(12,3,4,5) -175.6773 -DE/DX = -0.001 ! ! D18 D(12,3,4,11) 4.7915 -DE/DX = -0.0011 ! ! D19 D(2,3,12,13) 143.9513 -DE/DX = 0.0052 ! ! D20 D(2,3,12,14) -33.7711 -DE/DX = -0.0009 ! ! D21 D(4,3,12,13) -41.9999 -DE/DX = 0.0071 ! ! D22 D(4,3,12,14) 140.2776 -DE/DX = 0.0009 ! ! D23 D(3,4,5,6) -0.0655 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) 179.8121 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.454 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.6684 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.5918 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.7525 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.2855 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.3702 -DE/DX = -0.0001 ! ! D31 D(5,6,7,2) 0.5223 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.9138 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.1351 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.4288 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933628 RMS(Int)= 0.00772154 Iteration 2 RMS(Cart)= 0.00020830 RMS(Int)= 0.00771888 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00771888 Iteration 1 RMS(Cart)= 0.00392531 RMS(Int)= 0.00327178 Iteration 2 RMS(Cart)= 0.00165947 RMS(Int)= 0.00364931 Iteration 3 RMS(Cart)= 0.00070278 RMS(Int)= 0.00400055 Iteration 4 RMS(Cart)= 0.00029785 RMS(Int)= 0.00417465 Iteration 5 RMS(Cart)= 0.00012628 RMS(Int)= 0.00425234 Iteration 6 RMS(Cart)= 0.00005355 RMS(Int)= 0.00428593 Iteration 7 RMS(Cart)= 0.00002271 RMS(Int)= 0.00430028 Iteration 8 RMS(Cart)= 0.00000963 RMS(Int)= 0.00430639 Iteration 9 RMS(Cart)= 0.00000408 RMS(Int)= 0.00430899 Iteration 10 RMS(Cart)= 0.00000173 RMS(Int)= 0.00431009 Iteration 11 RMS(Cart)= 0.00000073 RMS(Int)= 0.00431055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039648 -0.433264 0.043586 2 6 0 0.002674 -0.153428 1.530449 3 6 0 1.168205 0.171498 2.258573 4 6 0 1.101677 0.415610 3.637454 5 6 0 -0.116082 0.358655 4.309510 6 6 0 -1.277399 0.062326 3.594032 7 6 0 -1.213553 -0.182896 2.220687 8 1 0 -2.125770 -0.407199 1.672852 9 1 0 -2.236325 0.018969 4.103728 10 1 0 -0.160184 0.542571 5.379228 11 1 0 2.020114 0.655358 4.165444 12 6 0 2.509857 0.170245 1.616013 13 8 0 3.421061 0.909824 1.935923 14 1 0 2.666404 -0.600738 0.830787 15 1 0 0.465886 0.404431 -0.520485 16 1 0 0.642942 -1.319269 -0.191951 17 1 0 -0.969024 -0.612693 -0.340048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513419 0.000000 3 C 2.558426 1.412163 0.000000 4 C 3.842444 2.443580 1.401902 0.000000 5 C 4.341600 2.828341 2.427090 1.392064 0.000000 6 C 3.819147 2.437932 2.788610 2.405556 1.395843 7 C 2.524473 1.398751 2.408277 2.779519 2.420930 8 H 2.710022 2.148243 3.395324 3.866922 3.402549 9 H 4.676464 3.415348 3.875395 3.393670 2.157119 10 H 5.427822 3.914592 3.411861 2.154574 1.086308 11 H 4.700751 3.415757 2.143835 1.086177 2.161510 12 C 2.989763 2.529437 1.487587 2.475762 3.766429 13 O 4.101070 3.602816 2.392611 2.918732 4.295239 14 H 2.747286 2.790174 2.208964 3.370269 4.556773 15 H 1.096169 2.175340 2.875877 4.206282 4.865145 16 H 1.097473 2.176187 2.916052 4.229017 4.863610 17 H 1.093979 2.157285 3.454784 4.600623 4.825911 6 7 8 9 10 6 C 0.000000 7 C 1.396526 0.000000 8 H 2.152003 1.087462 0.000000 9 H 1.086834 2.152360 2.470424 0.000000 10 H 2.160030 3.407678 4.301489 2.492273 0.000000 11 H 3.398793 3.865405 4.952817 4.304193 2.497937 12 C 4.274051 3.788683 4.671799 5.360770 4.629204 13 O 5.054018 4.770196 5.707108 6.123644 4.981619 14 H 4.860942 4.142521 4.869441 5.927304 5.475862 15 H 4.481666 3.267949 3.490867 5.369718 5.934446 16 H 4.464323 3.249421 3.460510 5.341714 5.928701 17 H 4.003464 2.608042 2.330677 4.663924 5.890583 11 12 13 14 15 11 H 0.000000 12 C 2.640981 0.000000 13 O 2.645405 1.216393 0.000000 14 H 3.621519 1.111531 2.018075 0.000000 15 H 4.943331 2.966021 3.875877 2.771025 0.000000 16 H 4.978217 2.995456 4.149054 2.378378 1.763640 17 H 5.553590 4.067159 5.174065 3.819337 1.768069 16 17 16 H 0.000000 17 H 1.766243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5110865 1.5375279 0.9688186 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8098308561 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.19D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.014248 0.003385 0.003276 Rot= 0.999997 -0.000632 0.001514 0.001773 Ang= -0.28 deg. 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) = -384.884569228 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019471 -0.000076156 -0.000008530 2 6 -0.000247308 -0.000321560 0.000433141 3 6 0.001223820 -0.005097264 0.000238553 4 6 -0.000556961 0.004411683 -0.000365021 5 6 0.000106874 -0.000138687 -0.000189071 6 6 0.000041558 0.000111264 -0.000202878 7 6 -0.000136513 -0.000248607 0.000083871 8 1 -0.000031778 -0.000029350 0.000047172 9 1 -0.000011933 -0.000011490 -0.000005738 10 1 -0.000012814 -0.000008706 -0.000003616 11 1 0.000007621 -0.000102201 -0.000211107 12 6 0.000052129 0.000808193 0.000856871 13 8 0.000726397 -0.001693780 0.001720578 14 1 -0.001120491 0.002345412 -0.002417513 15 1 -0.000035504 -0.000009196 -0.000012543 16 1 -0.000020402 0.000037856 0.000021111 17 1 -0.000004169 0.000022589 0.000014721 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097264 RMS 0.001158285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003978420 RMS 0.000718297 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00085 0.01303 0.01788 0.01945 0.01951 Eigenvalues --- 0.02173 0.02340 0.02401 0.02593 0.02790 Eigenvalues --- 0.04439 0.06017 0.06437 0.11615 0.12586 Eigenvalues --- 0.13363 0.14093 0.14392 0.15172 0.15616 Eigenvalues --- 0.15795 0.16308 0.20544 0.20942 0.21236 Eigenvalues --- 0.22053 0.23222 0.29760 0.31476 0.31844 Eigenvalues --- 0.32506 0.33107 0.34032 0.34163 0.35186 Eigenvalues --- 0.35221 0.35322 0.35529 0.42407 0.43692 Eigenvalues --- 0.47249 0.48175 0.48573 0.870441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.07716968D-04 EMin= 8.49526132D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01828754 RMS(Int)= 0.00080897 Iteration 2 RMS(Cart)= 0.00076959 RMS(Int)= 0.00020635 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00020635 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 -0.00001 0.00000 0.00050 0.00050 2.86045 R2 2.07146 -0.00001 0.00000 -0.00024 -0.00024 2.07122 R3 2.07392 -0.00005 0.00000 -0.00025 -0.00025 2.07367 R4 2.06732 -0.00000 0.00000 0.00004 0.00004 2.06736 R5 2.66860 0.00028 0.00000 0.00141 0.00142 2.67002 R6 2.64326 0.00004 0.00000 0.00022 0.00022 2.64348 R7 2.64921 0.00003 0.00000 0.00146 0.00146 2.65067 R8 2.81113 -0.00038 0.00000 -0.00326 -0.00326 2.80787 R9 2.63062 -0.00013 0.00000 -0.00121 -0.00121 2.62941 R10 2.05258 -0.00012 0.00000 -0.00023 -0.00023 2.05235 R11 2.63776 -0.00000 0.00000 0.00025 0.00024 2.63800 R12 2.05283 -0.00000 0.00000 -0.00001 -0.00001 2.05282 R13 2.63905 -0.00023 0.00000 -0.00061 -0.00061 2.63844 R14 2.05382 0.00001 0.00000 0.00004 0.00004 2.05386 R15 2.05501 0.00001 0.00000 -0.00003 -0.00003 2.05498 R16 2.29865 -0.00003 0.00000 0.00087 0.00087 2.29952 R17 2.10049 -0.00008 0.00000 -0.00115 -0.00115 2.09934 A1 1.95385 0.00004 0.00000 0.00094 0.00094 1.95478 A2 1.95364 -0.00001 0.00000 0.00061 0.00061 1.95424 A3 1.93085 -0.00004 0.00000 -0.00134 -0.00134 1.92951 A4 1.86791 0.00001 0.00000 0.00052 0.00052 1.86843 A5 1.87907 -0.00002 0.00000 -0.00038 -0.00038 1.87869 A6 1.87462 0.00002 0.00000 -0.00038 -0.00038 1.87424 A7 2.12815 0.00003 0.00000 0.00264 0.00264 2.13079 A8 2.09689 -0.00017 0.00000 -0.00309 -0.00309 2.09380 A9 2.05789 0.00015 0.00000 0.00045 0.00046 2.05835 A10 2.10370 -0.00020 0.00000 -0.00220 -0.00223 2.10147 A11 2.11937 0.00057 0.00000 0.00240 0.00236 2.12173 A12 2.05760 -0.00029 0.00000 -0.00126 -0.00130 2.05630 A13 2.10510 0.00001 0.00000 0.00167 0.00167 2.10677 A14 2.06738 -0.00020 0.00000 -0.00335 -0.00335 2.06403 A15 2.11069 0.00019 0.00000 0.00168 0.00168 2.11237 A16 2.08178 0.00011 0.00000 -0.00044 -0.00044 2.08134 A17 2.09901 -0.00004 0.00000 0.00072 0.00072 2.09973 A18 2.10240 -0.00007 0.00000 -0.00028 -0.00028 2.10212 A19 2.09822 0.00004 0.00000 0.00006 0.00006 2.09828 A20 2.09688 -0.00001 0.00000 0.00011 0.00011 2.09699 A21 2.08808 -0.00003 0.00000 -0.00018 -0.00018 2.08790 A22 2.11920 -0.00010 0.00000 0.00031 0.00031 2.11952 A23 2.07732 0.00010 0.00000 0.00017 0.00017 2.07748 A24 2.08665 -0.00001 0.00000 -0.00048 -0.00048 2.08617 A25 2.16699 -0.00016 0.00000 0.00051 -0.00054 2.16645 A26 2.01834 0.00018 0.00000 0.00297 0.00192 2.02025 A27 2.09673 0.00003 0.00000 0.00029 -0.00076 2.09597 D1 -0.99420 -0.00008 0.00000 0.00579 0.00579 -0.98841 D2 2.12255 0.00004 0.00000 0.00611 0.00611 2.12867 D3 1.10313 -0.00005 0.00000 0.00754 0.00754 1.11067 D4 -2.06330 0.00006 0.00000 0.00786 0.00786 -2.05544 D5 -3.09001 -0.00006 0.00000 0.00655 0.00655 -3.08346 D6 0.02674 0.00006 0.00000 0.00688 0.00688 0.03362 D7 -3.13333 -0.00055 0.00000 0.00797 0.00796 -3.12537 D8 -0.06943 0.00072 0.00000 -0.00848 -0.00849 -0.07792 D9 0.03257 -0.00066 0.00000 0.00770 0.00770 0.04027 D10 3.09647 0.00061 0.00000 -0.00874 -0.00875 3.08771 D11 3.13399 0.00019 0.00000 -0.00206 -0.00207 3.13192 D12 -0.00191 0.00009 0.00000 -0.00127 -0.00128 -0.00318 D13 -0.03146 0.00030 0.00000 -0.00172 -0.00172 -0.03318 D14 3.11583 0.00020 0.00000 -0.00093 -0.00093 3.11490 D15 -0.01425 0.00065 0.00000 -0.00917 -0.00917 -0.02342 D16 3.13363 0.00050 0.00000 -0.00887 -0.00886 3.12477 D17 -3.08084 -0.00061 0.00000 0.00654 0.00652 -3.07432 D18 0.06704 -0.00076 0.00000 0.00684 0.00682 0.07387 D19 2.58899 0.00178 0.00000 0.01607 0.01609 2.60508 D20 -0.60369 0.00274 0.00000 0.10156 0.10155 -0.50214 D21 -0.62832 0.00302 0.00000 0.00000 0.00001 -0.62832 D22 2.46219 0.00398 0.00000 0.08549 0.08547 2.54765 D23 -0.00626 -0.00026 0.00000 0.00436 0.00436 -0.00190 D24 3.13477 -0.00019 0.00000 0.00252 0.00252 3.13729 D25 3.12889 -0.00011 0.00000 0.00403 0.00403 3.13291 D26 -0.01327 -0.00004 0.00000 0.00219 0.00219 -0.01108 D27 0.00764 -0.00009 0.00000 0.00169 0.00169 0.00933 D28 -3.13643 0.00003 0.00000 -0.00146 -0.00146 -3.13789 D29 -3.13339 -0.00017 0.00000 0.00354 0.00354 -3.12985 D30 0.00572 -0.00005 0.00000 0.00039 0.00039 0.00611 D31 0.01174 0.00007 0.00000 -0.00301 -0.00300 0.00873 D32 -3.13558 0.00017 0.00000 -0.00379 -0.00380 -3.13938 D33 -3.12739 -0.00005 0.00000 0.00013 0.00013 -3.12726 D34 0.00848 0.00005 0.00000 -0.00066 -0.00066 0.00781 Item Value Threshold Converged? Maximum Force 0.003579 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.099404 0.001800 NO RMS Displacement 0.018305 0.001200 NO Predicted change in Energy=-3.098533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041597 -0.440868 0.046182 2 6 0 0.006239 -0.154137 1.532042 3 6 0 1.171110 0.174891 2.260832 4 6 0 1.100872 0.415021 3.641014 5 6 0 -0.117690 0.361079 4.310533 6 6 0 -1.278025 0.066327 3.592563 7 6 0 -1.211306 -0.182094 2.220257 8 1 0 -2.122513 -0.408553 1.671658 9 1 0 -2.238084 0.023840 4.100238 10 1 0 -0.163962 0.544234 5.380285 11 1 0 2.020165 0.649602 4.169585 12 6 0 2.514794 0.162575 1.626677 13 8 0 3.431417 0.892441 1.955046 14 1 0 2.643667 -0.548135 0.782618 15 1 0 0.472161 0.391343 -0.522457 16 1 0 0.638392 -1.332015 -0.185873 17 1 0 -0.968703 -0.615552 -0.335418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513685 0.000000 3 C 2.561177 1.412912 0.000000 4 C 3.844142 2.443344 1.402676 0.000000 5 C 4.342024 2.828572 2.428363 1.391424 0.000000 6 C 3.817782 2.437967 2.789903 2.404805 1.395972 7 C 2.522564 1.398870 2.409355 2.778716 2.420802 8 H 2.706767 2.148442 3.396393 3.866116 3.402250 9 H 4.674213 3.415303 3.876704 3.393013 2.157319 10 H 5.428198 3.914801 3.413184 2.154429 1.086304 11 H 4.701734 3.414459 2.142332 1.086055 2.161837 12 C 2.996466 2.530239 1.485863 2.473956 3.764633 13 O 4.112463 3.606398 2.391102 2.915794 4.292648 14 H 2.706402 2.770000 2.208236 3.387967 4.571428 15 H 1.096043 2.176143 2.877860 4.210740 4.868945 16 H 1.097341 2.176751 2.922485 4.232150 4.863732 17 H 1.094002 2.156576 3.456026 4.599700 4.823162 6 7 8 9 10 6 C 0.000000 7 C 1.396204 0.000000 8 H 2.151405 1.087448 0.000000 9 H 1.086854 2.151978 2.469478 0.000000 10 H 2.159973 3.407382 4.300888 2.492250 0.000000 11 H 3.398709 3.864454 4.951880 4.304541 2.499462 12 C 4.273107 3.788793 4.672561 5.359813 4.627199 13 O 5.053985 4.772823 5.711308 6.123688 4.977978 14 H 4.863438 4.130570 4.850397 5.930030 5.496781 15 H 4.483545 3.268848 3.490889 5.371200 5.938888 16 H 4.461456 3.245484 3.453376 5.336966 5.928423 17 H 3.998708 2.603501 2.324324 4.657810 5.887442 11 12 13 14 15 11 H 0.000000 12 C 2.635951 0.000000 13 O 2.637193 1.216852 0.000000 14 H 3.646214 1.110924 2.017523 0.000000 15 H 4.947553 2.973795 3.891827 2.702088 0.000000 16 H 4.980574 3.006662 4.163259 2.360841 1.763770 17 H 5.552387 4.073088 5.184720 3.782032 1.767741 16 17 16 H 0.000000 17 H 1.765910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5081012 1.5385935 0.9679847 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8062228569 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.013326 -0.003711 0.004222 Rot= 0.999998 0.000315 0.001166 0.001441 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.884876951 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008911 -0.000031072 0.000002372 2 6 0.000045630 0.000035610 0.000049570 3 6 0.001184098 -0.008453937 0.002885395 4 6 -0.000274086 0.004577228 -0.000871499 5 6 -0.000072511 -0.000002060 -0.000026405 6 6 0.000020004 -0.000009989 -0.000022851 7 6 -0.000041241 0.000006850 0.000059369 8 1 0.000011984 -0.000005722 -0.000007436 9 1 -0.000000813 0.000003550 0.000008370 10 1 0.000014516 0.000006924 -0.000001121 11 1 -0.000002689 0.000003033 0.000008807 12 6 -0.002608267 0.007815314 -0.005868729 13 8 0.001739045 -0.003989118 0.003808207 14 1 -0.000024833 0.000031258 -0.000019335 15 1 -0.000004455 0.000009976 -0.000008070 16 1 0.000012301 -0.000004014 0.000002300 17 1 0.000010224 0.000006170 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.008453937 RMS 0.002163732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006337455 RMS 0.000945536 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-04 DEPred=-3.10D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.2194D+00 4.1190D-01 Trust test= 9.93D-01 RLast= 1.37D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01310 0.01786 0.01945 0.01951 Eigenvalues --- 0.02174 0.02339 0.02402 0.02592 0.02789 Eigenvalues --- 0.04461 0.06020 0.06432 0.11615 0.12584 Eigenvalues --- 0.13362 0.14093 0.14396 0.15167 0.15615 Eigenvalues --- 0.15793 0.16306 0.20543 0.20941 0.21235 Eigenvalues --- 0.22053 0.23217 0.29767 0.31475 0.31842 Eigenvalues --- 0.32506 0.33107 0.34032 0.34163 0.35186 Eigenvalues --- 0.35221 0.35322 0.35529 0.42403 0.43689 Eigenvalues --- 0.47250 0.48176 0.48571 0.870431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70757126D-07 EMin= 8.50416476D-04 Quartic linear search produced a step of 0.01274. Iteration 1 RMS(Cart)= 0.00147790 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86045 0.00001 0.00001 0.00003 0.00003 2.86048 R2 2.07122 0.00001 -0.00000 0.00007 0.00007 2.07129 R3 2.07367 0.00001 -0.00000 -0.00001 -0.00002 2.07366 R4 2.06736 -0.00001 0.00000 -0.00003 -0.00003 2.06734 R5 2.67002 -0.00008 0.00002 -0.00019 -0.00017 2.66985 R6 2.64348 0.00003 0.00000 0.00009 0.00009 2.64357 R7 2.65067 -0.00008 0.00002 -0.00007 -0.00005 2.65063 R8 2.80787 0.00005 -0.00004 0.00022 0.00018 2.80806 R9 2.62941 0.00003 -0.00002 0.00008 0.00006 2.62947 R10 2.05235 0.00000 -0.00000 0.00001 0.00000 2.05235 R11 2.63800 -0.00000 0.00000 -0.00008 -0.00007 2.63793 R12 2.05282 -0.00000 -0.00000 0.00001 0.00001 2.05282 R13 2.63844 -0.00001 -0.00001 -0.00008 -0.00009 2.63835 R14 2.05386 0.00000 0.00000 0.00001 0.00002 2.05387 R15 2.05498 -0.00001 -0.00000 -0.00002 -0.00002 2.05496 R16 2.29952 -0.00006 0.00001 -0.00010 -0.00009 2.29943 R17 2.09934 -0.00001 -0.00001 -0.00002 -0.00003 2.09931 A1 1.95478 0.00000 0.00001 -0.00003 -0.00002 1.95477 A2 1.95424 -0.00001 0.00001 0.00002 0.00003 1.95427 A3 1.92951 0.00000 -0.00002 0.00005 0.00003 1.92954 A4 1.86843 0.00000 0.00001 -0.00005 -0.00005 1.86838 A5 1.87869 -0.00001 -0.00000 -0.00012 -0.00012 1.87856 A6 1.87424 0.00001 -0.00000 0.00013 0.00012 1.87437 A7 2.13079 0.00002 0.00003 -0.00005 -0.00001 2.13078 A8 2.09380 0.00003 -0.00004 -0.00004 -0.00008 2.09372 A9 2.05835 -0.00005 0.00001 0.00009 0.00009 2.05845 A10 2.10147 0.00013 -0.00003 -0.00003 -0.00006 2.10141 A11 2.12173 0.00006 0.00003 0.00043 0.00046 2.12219 A12 2.05630 -0.00006 -0.00002 -0.00045 -0.00046 2.05583 A13 2.10677 -0.00007 0.00002 -0.00005 -0.00003 2.10674 A14 2.06403 0.00005 -0.00004 0.00013 0.00009 2.06412 A15 2.11237 0.00003 0.00002 -0.00009 -0.00007 2.11231 A16 2.08134 0.00001 -0.00001 0.00008 0.00008 2.08141 A17 2.09973 -0.00002 0.00001 -0.00019 -0.00018 2.09955 A18 2.10212 0.00001 -0.00000 0.00011 0.00010 2.10222 A19 2.09828 0.00001 0.00000 -0.00006 -0.00006 2.09822 A20 2.09699 -0.00001 0.00000 -0.00005 -0.00005 2.09694 A21 2.08790 0.00000 -0.00000 0.00011 0.00011 2.08801 A22 2.11952 -0.00001 0.00000 -0.00003 -0.00003 2.11949 A23 2.07748 -0.00001 0.00000 -0.00013 -0.00012 2.07736 A24 2.08617 0.00002 -0.00001 0.00016 0.00015 2.08632 A25 2.16645 0.00008 -0.00001 0.00008 0.00006 2.16652 A26 2.02025 0.00003 0.00002 -0.00014 -0.00013 2.02013 A27 2.09597 0.00005 -0.00001 0.00006 0.00004 2.09601 D1 -0.98841 -0.00004 0.00007 -0.00399 -0.00391 -0.99232 D2 2.12867 0.00003 0.00008 -0.00373 -0.00365 2.12501 D3 1.11067 -0.00004 0.00010 -0.00406 -0.00396 1.10671 D4 -2.05544 0.00003 0.00010 -0.00380 -0.00370 -2.05914 D5 -3.08346 -0.00003 0.00008 -0.00385 -0.00376 -3.08722 D6 0.03362 0.00003 0.00009 -0.00359 -0.00350 0.03011 D7 -3.12537 -0.00070 0.00010 0.00060 0.00070 -3.12467 D8 -0.07792 0.00101 -0.00011 -0.00013 -0.00024 -0.07816 D9 0.04027 -0.00076 0.00010 0.00035 0.00045 0.04072 D10 3.08771 0.00094 -0.00011 -0.00038 -0.00049 3.08722 D11 3.13192 0.00024 -0.00003 -0.00016 -0.00019 3.13173 D12 -0.00318 0.00013 -0.00002 0.00000 -0.00002 -0.00320 D13 -0.03318 0.00031 -0.00002 0.00008 0.00006 -0.03312 D14 3.11490 0.00020 -0.00001 0.00024 0.00023 3.11513 D15 -0.02342 0.00078 -0.00012 -0.00065 -0.00077 -0.02419 D16 3.12477 0.00067 -0.00011 -0.00027 -0.00038 3.12439 D17 -3.07432 -0.00087 0.00008 0.00000 0.00009 -3.07423 D18 0.07387 -0.00097 0.00009 0.00039 0.00048 0.07434 D19 2.60508 0.00467 0.00020 0.00069 0.00090 2.60597 D20 -0.50214 -0.00079 0.00129 0.00052 0.00181 -0.50033 D21 -0.62832 0.00634 0.00000 0.00000 -0.00000 -0.62832 D22 2.54765 0.00088 0.00109 -0.00017 0.00091 2.54857 D23 -0.00190 -0.00030 0.00006 0.00051 0.00057 -0.00133 D24 3.13729 -0.00020 0.00003 0.00037 0.00040 3.13769 D25 3.13291 -0.00020 0.00005 0.00012 0.00017 3.13308 D26 -0.01108 -0.00010 0.00003 -0.00003 -0.00000 -0.01108 D27 0.00933 -0.00016 0.00002 -0.00008 -0.00006 0.00927 D28 -3.13789 0.00005 -0.00002 -0.00016 -0.00018 -3.13807 D29 -3.12985 -0.00026 0.00005 0.00007 0.00011 -3.12974 D30 0.00611 -0.00005 0.00000 -0.00001 -0.00001 0.00610 D31 0.00873 0.00016 -0.00004 -0.00022 -0.00025 0.00848 D32 -3.13938 0.00026 -0.00005 -0.00038 -0.00043 -3.13981 D33 -3.12726 -0.00006 0.00000 -0.00014 -0.00014 -3.12739 D34 0.00781 0.00005 -0.00001 -0.00030 -0.00031 0.00751 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006840 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-1.707694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041436 -0.440900 0.046168 2 6 0 0.006153 -0.153834 1.531982 3 6 0 1.171045 0.175027 2.260640 4 6 0 1.100939 0.414637 3.640893 5 6 0 -0.117718 0.361203 4.310353 6 6 0 -1.278140 0.066831 3.592442 7 6 0 -1.211453 -0.181658 2.220196 8 1 0 -2.122564 -0.408238 1.671512 9 1 0 -2.238170 0.024607 4.100212 10 1 0 -0.163777 0.544341 5.380120 11 1 0 2.020272 0.648779 4.169594 12 6 0 2.515119 0.162114 1.627096 13 8 0 3.432068 0.891178 1.956173 14 1 0 2.643537 -0.547688 0.782226 15 1 0 0.468612 0.392709 -0.523050 16 1 0 0.641275 -1.329937 -0.186094 17 1 0 -0.968505 -0.619171 -0.334683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513702 0.000000 3 C 2.561107 1.412822 0.000000 4 C 3.844027 2.443199 1.402650 0.000000 5 C 4.341886 2.828419 2.428352 1.391458 0.000000 6 C 3.817739 2.437949 2.789966 2.404856 1.395933 7 C 2.522565 1.398919 2.409389 2.778687 2.420684 8 H 2.706604 2.148401 3.396341 3.866077 3.402195 9 H 4.674245 3.415352 3.876777 3.393043 2.157261 10 H 5.428062 3.914651 3.413107 2.154353 1.086307 11 H 4.701684 3.414361 2.142366 1.086057 2.161830 12 C 2.997010 2.530569 1.485960 2.473672 3.764483 13 O 4.113263 3.606783 2.391191 2.915396 4.292320 14 H 2.706311 2.770027 2.208225 3.387869 4.571465 15 H 1.096081 2.176175 2.879188 4.211739 4.868938 16 H 1.097333 2.176782 2.920972 4.230917 4.863544 17 H 1.093987 2.156602 3.456028 4.599626 4.823000 6 7 8 9 10 6 C 0.000000 7 C 1.396157 0.000000 8 H 2.151445 1.087436 0.000000 9 H 1.086862 2.152011 2.469676 0.000000 10 H 2.160003 3.407318 4.300933 2.492267 0.000000 11 H 3.398718 3.864430 4.951847 4.304501 2.499270 12 C 4.273228 3.789100 4.672834 5.359940 4.626853 13 O 5.054006 4.773150 5.711694 6.123678 4.977329 14 H 4.863589 4.130700 4.850361 5.930228 5.496742 15 H 4.482702 3.267708 3.488813 5.369983 5.938883 16 H 4.462337 3.246748 3.455291 5.338390 5.928218 17 H 3.998598 2.603430 2.324041 4.657766 5.887302 11 12 13 14 15 11 H 0.000000 12 C 2.635529 0.000000 13 O 2.636505 1.216807 0.000000 14 H 3.646129 1.110908 2.017490 0.000000 15 H 4.949154 2.977329 3.895778 2.705253 0.000000 16 H 4.978852 3.004191 4.160670 2.357671 1.763763 17 H 5.552386 4.073649 5.185963 3.781461 1.767680 16 17 16 H 0.000000 17 H 1.765972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5080152 1.5385837 0.9679417 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8059449603 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000541 0.000296 0.000035 Rot= 1.000000 -0.000016 0.000058 0.000135 Ang= -0.02 deg. 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) = -384.884877103 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001151 -0.000006104 -0.000001822 2 6 -0.000007029 0.000002633 -0.000015789 3 6 0.001319157 -0.008505586 0.002971457 4 6 -0.000348092 0.004634177 -0.000825730 5 6 0.000003619 0.000000169 0.000003673 6 6 -0.000004900 -0.000001684 -0.000001802 7 6 0.000003004 0.000002228 0.000008669 8 1 -0.000000078 -0.000000339 -0.000001849 9 1 -0.000000053 0.000000280 -0.000001417 10 1 -0.000000816 -0.000000057 -0.000000551 11 1 -0.000002572 0.000000728 0.000000759 12 6 -0.002754568 0.007851015 -0.005989643 13 8 0.001783692 -0.003978556 0.003851362 14 1 0.000003899 -0.000000690 -0.000003018 15 1 0.000003450 0.000003545 0.000005004 16 1 -0.000002558 -0.000000880 -0.000000637 17 1 0.000002696 -0.000000880 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.008505586 RMS 0.002187931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006380732 RMS 0.000951779 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 55 out of 61 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 DE= -1.52D-07 DEPred=-1.71D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 9.65D-03 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00096 0.01324 0.01724 0.01934 0.01949 Eigenvalues --- 0.02173 0.02333 0.02393 0.02587 0.02783 Eigenvalues --- 0.04392 0.06017 0.06432 0.11621 0.12573 Eigenvalues --- 0.13349 0.14095 0.14318 0.15211 0.15675 Eigenvalues --- 0.15869 0.16846 0.20545 0.20992 0.21220 Eigenvalues --- 0.22050 0.23220 0.29547 0.31411 0.31887 Eigenvalues --- 0.32516 0.33108 0.34032 0.34155 0.35184 Eigenvalues --- 0.35221 0.35321 0.35528 0.42394 0.43668 Eigenvalues --- 0.47277 0.47971 0.48577 0.870451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.44407085D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70863 0.29137 Iteration 1 RMS(Cart)= 0.00046545 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86048 -0.00000 -0.00001 0.00000 -0.00000 2.86048 R2 2.07129 0.00000 -0.00002 0.00001 -0.00001 2.07128 R3 2.07366 -0.00000 0.00000 0.00000 0.00001 2.07367 R4 2.06734 -0.00000 0.00001 -0.00001 -0.00001 2.06733 R5 2.66985 -0.00003 0.00005 -0.00003 0.00002 2.66987 R6 2.64357 0.00000 -0.00003 0.00003 -0.00000 2.64357 R7 2.65063 -0.00003 0.00001 -0.00003 -0.00002 2.65061 R8 2.80806 0.00000 -0.00005 0.00007 0.00001 2.80807 R9 2.62947 0.00000 -0.00002 0.00002 0.00000 2.62948 R10 2.05235 -0.00000 -0.00000 -0.00000 -0.00000 2.05235 R11 2.63793 0.00003 0.00002 -0.00002 0.00000 2.63794 R12 2.05282 -0.00000 -0.00000 -0.00000 -0.00000 2.05282 R13 2.63835 0.00003 0.00003 -0.00003 -0.00000 2.63835 R14 2.05387 -0.00000 -0.00000 0.00000 -0.00000 2.05387 R15 2.05496 0.00000 0.00001 -0.00000 0.00000 2.05496 R16 2.29943 0.00000 0.00002 -0.00003 -0.00000 2.29943 R17 2.09931 0.00000 0.00001 0.00000 0.00001 2.09932 A1 1.95477 -0.00001 0.00000 -0.00003 -0.00002 1.95474 A2 1.95427 0.00000 -0.00001 -0.00001 -0.00002 1.95425 A3 1.92954 0.00000 -0.00001 0.00001 0.00000 1.92955 A4 1.86838 0.00000 0.00001 0.00003 0.00004 1.86842 A5 1.87856 0.00000 0.00004 -0.00000 0.00003 1.87860 A6 1.87437 -0.00000 -0.00004 0.00001 -0.00003 1.87434 A7 2.13078 0.00003 0.00000 -0.00003 -0.00002 2.13075 A8 2.09372 0.00004 0.00002 0.00002 0.00004 2.09376 A9 2.05845 -0.00007 -0.00003 0.00001 -0.00001 2.05843 A10 2.10141 0.00014 0.00002 -0.00002 -0.00000 2.10141 A11 2.12219 -0.00002 -0.00013 0.00005 -0.00009 2.12210 A12 2.05583 0.00002 0.00014 -0.00004 0.00009 2.05592 A13 2.10674 -0.00007 0.00001 0.00000 0.00001 2.10675 A14 2.06412 0.00004 -0.00003 0.00004 0.00001 2.06413 A15 2.11231 0.00003 0.00002 -0.00004 -0.00002 2.11229 A16 2.08141 -0.00001 -0.00002 0.00002 -0.00000 2.08141 A17 2.09955 0.00000 0.00005 -0.00005 -0.00000 2.09955 A18 2.10222 0.00000 -0.00003 0.00003 0.00000 2.10222 A19 2.09822 0.00002 0.00002 -0.00003 -0.00001 2.09821 A20 2.09694 -0.00001 0.00001 -0.00000 0.00001 2.09695 A21 2.08801 -0.00001 -0.00003 0.00003 -0.00000 2.08801 A22 2.11949 0.00000 0.00001 0.00001 0.00002 2.11950 A23 2.07736 -0.00000 0.00004 -0.00005 -0.00002 2.07734 A24 2.08632 0.00000 -0.00004 0.00004 0.00000 2.08632 A25 2.16652 0.00006 -0.00002 0.00005 0.00004 2.16655 A26 2.02013 0.00006 0.00004 -0.00005 -0.00001 2.02012 A27 2.09601 0.00005 -0.00001 -0.00002 -0.00003 2.09598 D1 -0.99232 -0.00003 0.00114 0.00001 0.00115 -0.99117 D2 2.12501 0.00003 0.00106 0.00021 0.00127 2.12629 D3 1.10671 -0.00003 0.00115 0.00002 0.00117 1.10788 D4 -2.05914 0.00003 0.00108 0.00021 0.00129 -2.05785 D5 -3.08722 -0.00003 0.00110 0.00003 0.00112 -3.08610 D6 0.03011 0.00003 0.00102 0.00022 0.00125 0.03136 D7 -3.12467 -0.00072 -0.00020 0.00037 0.00017 -3.12450 D8 -0.07816 0.00101 0.00007 0.00013 0.00020 -0.07796 D9 0.04072 -0.00077 -0.00013 0.00017 0.00005 0.04076 D10 3.08722 0.00095 0.00014 -0.00006 0.00008 3.08730 D11 3.13173 0.00025 0.00005 -0.00020 -0.00015 3.13159 D12 -0.00320 0.00014 0.00000 -0.00015 -0.00015 -0.00334 D13 -0.03312 0.00031 -0.00002 -0.00001 -0.00003 -0.03315 D14 3.11513 0.00019 -0.00007 0.00004 -0.00003 3.11510 D15 -0.02419 0.00079 0.00022 -0.00025 -0.00003 -0.02422 D16 3.12439 0.00068 0.00011 -0.00008 0.00003 3.12442 D17 -3.07423 -0.00087 -0.00003 -0.00003 -0.00005 -3.07429 D18 0.07434 -0.00098 -0.00014 0.00014 0.00000 0.07435 D19 2.60597 0.00469 -0.00026 0.00024 -0.00003 2.60595 D20 -0.50033 -0.00084 -0.00053 0.00055 0.00002 -0.50030 D21 -0.62832 0.00638 0.00000 0.00000 0.00000 -0.62832 D22 2.54857 0.00085 -0.00027 0.00032 0.00005 2.54862 D23 -0.00133 -0.00032 -0.00017 0.00016 -0.00001 -0.00133 D24 3.13769 -0.00021 -0.00012 0.00015 0.00003 3.13772 D25 3.13308 -0.00020 -0.00005 -0.00001 -0.00006 3.13302 D26 -0.01108 -0.00010 0.00000 -0.00003 -0.00002 -0.01111 D27 0.00927 -0.00016 0.00002 0.00000 0.00002 0.00929 D28 -3.13807 0.00006 0.00005 -0.00000 0.00005 -3.13802 D29 -3.12974 -0.00026 -0.00003 0.00002 -0.00002 -3.12976 D30 0.00610 -0.00005 0.00000 0.00001 0.00001 0.00611 D31 0.00848 0.00016 0.00007 -0.00008 -0.00000 0.00848 D32 -3.13981 0.00027 0.00013 -0.00013 -0.00000 -3.13981 D33 -3.12739 -0.00005 0.00004 -0.00007 -0.00003 -3.12742 D34 0.00751 0.00006 0.00009 -0.00012 -0.00003 0.00748 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002210 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.504330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041508 -0.440991 0.046208 2 6 0 0.006149 -0.153805 1.531995 3 6 0 1.171034 0.175116 2.260662 4 6 0 1.100919 0.414647 3.640921 5 6 0 -0.117727 0.361116 4.310394 6 6 0 -1.278145 0.066727 3.592480 7 6 0 -1.211445 -0.181704 2.220225 8 1 0 -2.122547 -0.408300 1.671529 9 1 0 -2.238177 0.024469 4.100239 10 1 0 -0.163785 0.544225 5.380166 11 1 0 2.020228 0.648861 4.169630 12 6 0 2.515050 0.162348 1.626977 13 8 0 3.431995 0.891458 1.955962 14 1 0 2.643419 -0.547379 0.782028 15 1 0 0.469782 0.392115 -0.522915 16 1 0 0.640395 -1.330735 -0.185818 17 1 0 -0.968523 -0.618169 -0.334903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513700 0.000000 3 C 2.561098 1.412834 0.000000 4 C 3.844012 2.443200 1.402642 0.000000 5 C 4.341890 2.828426 2.428354 1.391459 0.000000 6 C 3.817761 2.437959 2.789975 2.404858 1.395935 7 C 2.522592 1.398919 2.409390 2.778675 2.420677 8 H 2.706634 2.148392 3.396340 3.866068 3.402193 9 H 4.674268 3.415356 3.876784 3.393048 2.157268 10 H 5.428066 3.914657 3.413105 2.154354 1.086306 11 H 4.701672 3.414367 2.142364 1.086056 2.161819 12 C 2.996875 2.530525 1.485968 2.473740 3.764539 13 O 4.113147 3.606763 2.391220 2.915536 4.292452 14 H 2.706048 2.769936 2.208229 3.387930 4.571505 15 H 1.096077 2.176152 2.878740 4.211457 4.868984 16 H 1.097337 2.176767 2.921375 4.231119 4.863438 17 H 1.093984 2.156601 3.456004 4.599617 4.823032 6 7 8 9 10 6 C 0.000000 7 C 1.396155 0.000000 8 H 2.151445 1.087438 0.000000 9 H 1.086861 2.152008 2.469674 0.000000 10 H 2.160006 3.407314 4.300935 2.492280 0.000000 11 H 3.398712 3.864417 4.951836 4.304496 2.499251 12 C 4.273251 3.789073 4.672786 5.359963 4.626922 13 O 5.054086 4.773158 5.711673 6.123760 4.977487 14 H 4.863582 4.130630 4.850257 5.930221 5.496805 15 H 4.483034 3.268120 3.489472 5.370452 5.938931 16 H 4.461976 3.246325 3.454631 5.337887 5.928099 17 H 3.998660 2.603496 2.324131 4.657841 5.887340 11 12 13 14 15 11 H 0.000000 12 C 2.635646 0.000000 13 O 2.636715 1.216807 0.000000 14 H 3.646259 1.110914 2.017479 0.000000 15 H 4.948715 2.976231 3.894724 2.703743 0.000000 16 H 4.979223 3.004971 4.161537 2.358491 1.763790 17 H 5.552370 4.073508 5.185710 3.781359 1.767694 16 17 16 H 0.000000 17 H 1.765955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5080778 1.5385479 0.9679375 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8055546133 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.21D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000105 -0.000021 -0.000001 Rot= 1.000000 0.000001 -0.000012 -0.000032 Ang= 0.00 deg. 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) = -384.884877116 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000421 0.000002512 -0.000000793 2 6 0.000001401 -0.000000446 -0.000000290 3 6 0.001312445 -0.008510320 0.002956319 4 6 -0.000343216 0.004639916 -0.000822821 5 6 0.000000545 0.000000102 0.000000923 6 6 0.000000060 0.000000036 -0.000000582 7 6 -0.000000165 -0.000000083 -0.000001106 8 1 -0.000000121 -0.000000096 -0.000000615 9 1 -0.000000278 -0.000000441 -0.000000486 10 1 -0.000000603 -0.000000625 -0.000000007 11 1 -0.000000383 -0.000000343 0.000000765 12 6 -0.002751748 0.007847703 -0.005989004 13 8 0.001780710 -0.003976885 0.003856464 14 1 0.000001000 -0.000000397 0.000001203 15 1 -0.000000119 -0.000000874 -0.000000251 16 1 0.000000915 0.000000282 0.000000090 17 1 -0.000000023 -0.000000039 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510320 RMS 0.002187743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006381506 RMS 0.000951889 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 55 out of 61 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= -1.38D-08 DEPred=-1.50D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 3.00D-03 DXMaxT set to 7.25D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00111 0.01307 0.01764 0.01942 0.01949 Eigenvalues --- 0.02172 0.02336 0.02410 0.02592 0.02786 Eigenvalues --- 0.04412 0.06020 0.06432 0.11620 0.12557 Eigenvalues --- 0.13328 0.14092 0.14366 0.15211 0.15775 Eigenvalues --- 0.15832 0.16961 0.20537 0.21038 0.21260 Eigenvalues --- 0.22084 0.23213 0.29612 0.31437 0.31905 Eigenvalues --- 0.32506 0.33117 0.34034 0.34175 0.35191 Eigenvalues --- 0.35221 0.35326 0.35529 0.42387 0.43670 Eigenvalues --- 0.47243 0.47928 0.48588 0.870301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.08525783D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74770 0.22719 0.02510 Iteration 1 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86048 0.00000 0.00000 -0.00000 -0.00000 2.86048 R2 2.07128 -0.00000 0.00000 -0.00000 -0.00000 2.07128 R3 2.07367 0.00000 -0.00000 0.00000 -0.00000 2.07366 R4 2.06733 0.00000 0.00000 -0.00000 0.00000 2.06733 R5 2.66987 -0.00003 -0.00000 0.00000 -0.00000 2.66987 R6 2.64357 -0.00000 -0.00000 0.00000 0.00000 2.64357 R7 2.65061 -0.00003 0.00001 -0.00000 0.00000 2.65061 R8 2.80807 -0.00000 -0.00001 0.00000 -0.00000 2.80807 R9 2.62948 0.00000 -0.00000 0.00000 -0.00000 2.62948 R10 2.05235 0.00000 0.00000 -0.00000 -0.00000 2.05235 R11 2.63794 0.00003 0.00000 0.00000 0.00000 2.63794 R12 2.05282 -0.00000 0.00000 -0.00000 -0.00000 2.05282 R13 2.63835 0.00003 0.00000 -0.00000 0.00000 2.63835 R14 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R15 2.05496 0.00000 -0.00000 0.00000 0.00000 2.05496 R16 2.29943 0.00000 0.00000 -0.00000 0.00000 2.29943 R17 2.09932 -0.00000 -0.00000 0.00000 -0.00000 2.09932 A1 1.95474 0.00000 0.00001 -0.00000 0.00000 1.95475 A2 1.95425 -0.00000 0.00001 -0.00000 0.00000 1.95426 A3 1.92955 -0.00000 -0.00000 -0.00000 -0.00001 1.92954 A4 1.86842 -0.00000 -0.00001 0.00000 -0.00001 1.86842 A5 1.87860 -0.00000 -0.00000 0.00001 0.00000 1.87860 A6 1.87434 0.00000 0.00000 -0.00000 0.00000 1.87434 A7 2.13075 0.00004 0.00001 0.00000 0.00001 2.13076 A8 2.09376 0.00003 -0.00001 0.00000 -0.00001 2.09375 A9 2.05843 -0.00007 0.00000 -0.00000 -0.00000 2.05843 A10 2.10141 0.00014 0.00000 0.00000 0.00000 2.10141 A11 2.12210 -0.00000 0.00001 -0.00000 0.00001 2.12211 A12 2.05592 -0.00000 -0.00001 0.00000 -0.00001 2.05591 A13 2.10675 -0.00007 -0.00000 0.00000 -0.00000 2.10675 A14 2.06413 0.00004 -0.00000 0.00001 0.00000 2.06413 A15 2.11229 0.00003 0.00001 -0.00001 -0.00000 2.11228 A16 2.08141 -0.00001 -0.00000 -0.00000 -0.00000 2.08141 A17 2.09955 0.00000 0.00000 -0.00000 0.00000 2.09955 A18 2.10222 0.00000 -0.00000 0.00000 -0.00000 2.10222 A19 2.09821 0.00003 0.00000 -0.00000 0.00000 2.09821 A20 2.09695 -0.00001 -0.00000 0.00000 -0.00000 2.09695 A21 2.08801 -0.00001 -0.00000 0.00000 -0.00000 2.08801 A22 2.11950 -0.00000 -0.00000 0.00000 -0.00000 2.11950 A23 2.07734 0.00000 0.00001 -0.00001 0.00000 2.07735 A24 2.08632 0.00000 -0.00000 0.00000 -0.00000 2.08632 A25 2.16655 0.00006 -0.00001 0.00000 -0.00001 2.16655 A26 2.02012 0.00006 0.00001 0.00000 0.00001 2.02013 A27 2.09598 0.00006 0.00001 -0.00001 -0.00000 2.09598 D1 -0.99117 -0.00003 -0.00019 -0.00001 -0.00020 -0.99137 D2 2.12629 0.00003 -0.00023 0.00000 -0.00023 2.12606 D3 1.10788 -0.00003 -0.00020 -0.00001 -0.00020 1.10768 D4 -2.05785 0.00003 -0.00023 0.00000 -0.00023 -2.05808 D5 -3.08610 -0.00003 -0.00019 -0.00001 -0.00020 -3.08629 D6 0.03136 0.00003 -0.00023 0.00000 -0.00022 0.03114 D7 -3.12450 -0.00072 -0.00006 0.00001 -0.00005 -3.12455 D8 -0.07796 0.00101 -0.00004 0.00004 -0.00001 -0.07797 D9 0.04076 -0.00077 -0.00002 -0.00000 -0.00002 0.04074 D10 3.08730 0.00095 -0.00001 0.00003 0.00002 3.08731 D11 3.13159 0.00025 0.00004 -0.00001 0.00003 3.13162 D12 -0.00334 0.00014 0.00004 -0.00001 0.00003 -0.00332 D13 -0.03315 0.00031 0.00001 0.00000 0.00001 -0.03315 D14 3.11510 0.00020 0.00000 0.00000 0.00000 3.11510 D15 -0.02422 0.00079 0.00003 0.00000 0.00003 -0.02419 D16 3.12442 0.00068 0.00000 0.00000 0.00001 3.12442 D17 -3.07429 -0.00087 0.00001 -0.00002 -0.00001 -3.07430 D18 0.07435 -0.00098 -0.00001 -0.00002 -0.00003 0.07432 D19 2.60595 0.00469 -0.00002 -0.00002 -0.00004 2.60591 D20 -0.50030 -0.00085 -0.00005 -0.00002 -0.00007 -0.50037 D21 -0.62832 0.00638 -0.00000 0.00000 0.00000 -0.62832 D22 2.54862 0.00084 -0.00004 0.00001 -0.00003 2.54859 D23 -0.00133 -0.00032 -0.00001 -0.00000 -0.00002 -0.00135 D24 3.13772 -0.00021 -0.00002 -0.00000 -0.00002 3.13770 D25 3.13302 -0.00020 0.00001 -0.00001 0.00001 3.13303 D26 -0.01111 -0.00010 0.00001 -0.00000 0.00000 -0.01111 D27 0.00929 -0.00016 -0.00000 0.00000 -0.00000 0.00929 D28 -3.13802 0.00006 -0.00001 0.00000 -0.00000 -3.13803 D29 -3.12976 -0.00026 0.00000 0.00000 0.00000 -3.12976 D30 0.00611 -0.00005 -0.00000 0.00000 -0.00000 0.00611 D31 0.00848 0.00016 0.00001 -0.00000 0.00001 0.00848 D32 -3.13981 0.00027 0.00001 -0.00000 0.00001 -3.13980 D33 -3.12742 -0.00005 0.00001 -0.00000 0.00001 -3.12742 D34 0.00748 0.00006 0.00002 -0.00001 0.00001 0.00748 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.563103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4128 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3989 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4026 -DE/DX = 0.0 ! ! R8 R(3,12) 1.486 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2168 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.9986 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.9704 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.555 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0526 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6356 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3917 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0831 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.9635 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9396 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 120.4018 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.5875 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7957 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7079 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.2658 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.025 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2561 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2952 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4485 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2184 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1465 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6343 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4386 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.023 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5373 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1343 -DE/DX = 0.0001 ! ! A26 A(3,12,14) 115.7442 -DE/DX = 0.0001 ! ! A27 A(13,12,14) 120.0907 -DE/DX = 0.0001 ! ! D1 D(15,1,2,3) -56.7898 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.8272 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 63.477 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -117.906 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -176.8202 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.7968 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.0208 -DE/DX = -0.0007 ! ! D8 D(1,2,3,12) -4.467 -DE/DX = 0.001 ! ! D9 D(7,2,3,4) 2.3354 -DE/DX = -0.0008 ! ! D10 D(7,2,3,12) 176.8891 -DE/DX = 0.001 ! ! D11 D(1,2,7,6) 179.4268 -DE/DX = 0.0003 ! ! D12 D(1,2,7,8) -0.1916 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.8995 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.482 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.3876 -DE/DX = 0.0008 ! ! D16 D(2,3,4,11) 179.0159 -DE/DX = 0.0007 ! ! D17 D(12,3,4,5) -176.1436 -DE/DX = -0.0009 ! ! D18 D(12,3,4,11) 4.2599 -DE/DX = -0.001 ! ! D19 D(2,3,12,13) 149.3098 -DE/DX = 0.0047 ! ! D20 D(2,3,12,14) -28.6653 -DE/DX = -0.0008 ! ! D21 D(4,3,12,13) -35.9999 -DE/DX = 0.0064 ! ! D22 D(4,3,12,14) 146.0249 -DE/DX = 0.0008 ! ! D23 D(3,4,5,6) -0.0763 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) 179.7782 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.509 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.6365 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.5323 -DE/DX = -0.0002 ! ! D28 D(4,5,6,9) -179.7956 -DE/DX = 0.0001 ! ! D29 D(10,5,6,7) -179.322 -DE/DX = -0.0003 ! ! D30 D(10,5,6,9) 0.3501 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.4857 -DE/DX = 0.0002 ! ! D32 D(5,6,7,8) -179.8978 -DE/DX = 0.0003 ! ! D33 D(9,6,7,2) -179.1882 -DE/DX = -0.0001 ! ! D34 D(9,6,7,8) 0.4283 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00918952 RMS(Int)= 0.00772122 Iteration 2 RMS(Cart)= 0.00020990 RMS(Int)= 0.00771861 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00771861 Iteration 1 RMS(Cart)= 0.00386566 RMS(Int)= 0.00327157 Iteration 2 RMS(Cart)= 0.00163466 RMS(Int)= 0.00364907 Iteration 3 RMS(Cart)= 0.00069234 RMS(Int)= 0.00400027 Iteration 4 RMS(Cart)= 0.00029344 RMS(Int)= 0.00417436 Iteration 5 RMS(Cart)= 0.00012441 RMS(Int)= 0.00425203 Iteration 6 RMS(Cart)= 0.00005275 RMS(Int)= 0.00428561 Iteration 7 RMS(Cart)= 0.00002237 RMS(Int)= 0.00429997 Iteration 8 RMS(Cart)= 0.00000949 RMS(Int)= 0.00430607 Iteration 9 RMS(Cart)= 0.00000402 RMS(Int)= 0.00430867 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00430977 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00431023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037318 -0.441910 0.043836 2 6 0 0.004383 -0.157600 1.530232 3 6 0 1.169926 0.169447 2.258248 4 6 0 1.101636 0.420474 3.636344 5 6 0 -0.115676 0.365029 4.308106 6 6 0 -1.276301 0.063361 3.593114 7 6 0 -1.211755 -0.187308 2.220947 8 1 0 -2.123621 -0.415401 1.674141 9 1 0 -2.235394 0.020357 4.102582 10 1 0 -0.160891 0.553752 5.376938 11 1 0 2.020753 0.663150 4.161563 12 6 0 2.510856 0.177733 1.617961 13 8 0 3.446801 0.853729 2.002819 14 1 0 2.644942 -0.527552 0.770183 15 1 0 0.464420 0.392401 -0.524400 16 1 0 0.636044 -1.331047 -0.190917 17 1 0 -0.973310 -0.618613 -0.335914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513700 0.000000 3 C 2.561285 1.412607 0.000000 4 C 3.844813 2.444144 1.402435 0.000000 5 C 4.342643 2.829159 2.427538 1.391469 0.000000 6 C 3.818149 2.438126 2.788754 2.404991 1.396162 7 C 2.522859 1.398915 2.408542 2.779303 2.421300 8 H 2.707074 2.148388 3.395686 3.866679 3.402747 9 H 4.674647 3.415444 3.875565 3.393117 2.157370 10 H 5.428867 3.915417 3.412476 2.154392 1.086307 11 H 4.702217 3.415155 2.142488 1.086059 2.162101 12 C 2.996701 2.530326 1.485978 2.473599 3.764390 13 O 4.140153 3.618890 2.391159 2.890659 4.271348 14 H 2.708250 2.772560 2.208125 3.390490 4.575435 15 H 1.096077 2.176154 2.879336 4.209349 4.867275 16 H 1.097336 2.176769 2.921459 4.234681 4.866514 17 H 1.093984 2.156598 3.456034 4.600427 4.823899 6 7 8 9 10 6 C 0.000000 7 C 1.396367 0.000000 8 H 2.151655 1.087439 0.000000 9 H 1.086861 2.152094 2.469758 0.000000 10 H 2.160244 3.407897 4.301427 2.492400 0.000000 11 H 3.399036 3.865020 4.952411 4.304817 2.499735 12 C 4.272806 3.788757 4.672616 5.359571 4.627043 13 O 5.045930 4.778439 5.722615 6.114806 4.948748 14 H 4.867675 4.134561 4.854782 5.934877 5.501282 15 H 4.482443 3.268418 3.490570 5.369951 5.936568 16 H 4.463219 3.246473 3.454359 5.339062 5.931996 17 H 3.999268 2.603923 2.324829 4.658474 5.888220 11 12 13 14 15 11 H 0.000000 12 C 2.635478 0.000000 13 O 2.594245 1.216996 0.000000 14 H 3.648128 1.110915 2.017500 0.000000 15 H 4.945071 2.970470 3.936274 2.697580 0.000000 16 H 4.983806 3.010544 4.181636 2.367486 1.763786 17 H 5.552893 4.073230 5.212949 3.784638 1.767695 16 17 16 H 0.000000 17 H 1.765957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4997898 1.5439765 0.9670264 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8444747469 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.013207 0.002660 0.002913 Rot= 0.999997 -0.000560 0.001404 0.001975 Ang= -0.28 deg. 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) = -384.885658587 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015978 -0.000076041 -0.000013262 2 6 -0.000194108 -0.000241212 0.000358509 3 6 0.000988062 -0.004113647 0.000074983 4 6 -0.000585118 0.003827801 -0.000308172 5 6 0.000118219 -0.000128395 -0.000176802 6 6 0.000020910 0.000099222 -0.000188430 7 6 -0.000119888 -0.000259515 0.000094552 8 1 -0.000025381 -0.000037092 0.000043493 9 1 -0.000012943 -0.000006618 -0.000007655 10 1 -0.000014588 -0.000001077 -0.000002634 11 1 0.000004932 -0.000111548 -0.000193887 12 6 0.000366377 -0.000210348 0.001463371 13 8 0.000505500 -0.001349400 0.001028805 14 1 -0.001015148 0.002564293 -0.002197374 15 1 -0.000028490 -0.000009166 -0.000007323 16 1 -0.000020651 0.000034103 0.000016890 17 1 -0.000003663 0.000018641 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113647 RMS 0.001003615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003860781 RMS 0.000643294 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00111 0.01303 0.01763 0.01942 0.01948 Eigenvalues --- 0.02171 0.02336 0.02410 0.02591 0.02786 Eigenvalues --- 0.04411 0.06020 0.06432 0.11620 0.12558 Eigenvalues --- 0.13328 0.14091 0.14366 0.15214 0.15775 Eigenvalues --- 0.15831 0.16947 0.20539 0.21041 0.21263 Eigenvalues --- 0.22084 0.23215 0.29612 0.31439 0.31908 Eigenvalues --- 0.32506 0.33118 0.34034 0.34176 0.35191 Eigenvalues --- 0.35221 0.35326 0.35529 0.42392 0.43672 Eigenvalues --- 0.47243 0.47929 0.48589 0.870301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.92621058D-04 EMin= 1.11460279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01798135 RMS(Int)= 0.00079042 Iteration 2 RMS(Cart)= 0.00074971 RMS(Int)= 0.00020431 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00020431 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86048 -0.00001 0.00000 0.00048 0.00048 2.86096 R2 2.07128 -0.00001 0.00000 -0.00019 -0.00019 2.07109 R3 2.07366 -0.00004 0.00000 -0.00026 -0.00026 2.07340 R4 2.06733 -0.00000 0.00000 -0.00002 -0.00002 2.06731 R5 2.66944 0.00025 0.00000 0.00123 0.00124 2.67068 R6 2.64357 0.00004 0.00000 0.00039 0.00039 2.64395 R7 2.65022 0.00004 0.00000 0.00119 0.00119 2.65141 R8 2.80809 -0.00025 0.00000 -0.00252 -0.00252 2.80557 R9 2.62950 -0.00012 0.00000 -0.00113 -0.00113 2.62837 R10 2.05235 -0.00011 0.00000 -0.00022 -0.00022 2.05213 R11 2.63836 0.00000 0.00000 0.00030 0.00030 2.63866 R12 2.05282 -0.00000 0.00000 -0.00002 -0.00002 2.05280 R13 2.63875 -0.00022 0.00000 -0.00072 -0.00072 2.63803 R14 2.05387 0.00001 0.00000 0.00003 0.00003 2.05390 R15 2.05496 0.00001 0.00000 0.00000 0.00000 2.05496 R16 2.29979 -0.00004 0.00000 0.00074 0.00074 2.30053 R17 2.09933 -0.00007 0.00000 -0.00108 -0.00108 2.09825 A1 1.95475 0.00003 0.00000 0.00079 0.00079 1.95554 A2 1.95426 -0.00000 0.00000 0.00059 0.00059 1.95485 A3 1.92954 -0.00003 0.00000 -0.00140 -0.00140 1.92814 A4 1.86842 0.00000 0.00000 0.00059 0.00059 1.86900 A5 1.87860 -0.00001 0.00000 -0.00030 -0.00030 1.87830 A6 1.87434 0.00002 0.00000 -0.00028 -0.00028 1.87406 A7 2.13129 0.00002 0.00000 0.00279 0.00279 2.13408 A8 2.09413 -0.00017 0.00000 -0.00302 -0.00302 2.09111 A9 2.05754 0.00015 0.00000 0.00026 0.00026 2.05780 A10 2.10330 -0.00021 0.00000 -0.00187 -0.00189 2.10141 A11 2.12209 0.00040 0.00000 0.00192 0.00189 2.12398 A12 2.05596 -0.00013 0.00000 -0.00079 -0.00082 2.05514 A13 2.10582 0.00002 0.00000 0.00152 0.00152 2.10734 A14 2.06462 -0.00019 0.00000 -0.00288 -0.00288 2.06174 A15 2.11274 0.00017 0.00000 0.00136 0.00136 2.11409 A16 2.08131 0.00011 0.00000 -0.00040 -0.00041 2.08090 A17 2.09959 -0.00004 0.00000 0.00058 0.00058 2.10018 A18 2.10228 -0.00007 0.00000 -0.00018 -0.00018 2.10210 A19 2.09856 0.00003 0.00000 0.00001 0.00001 2.09857 A20 2.09678 0.00000 0.00000 0.00014 0.00014 2.09692 A21 2.08784 -0.00003 0.00000 -0.00016 -0.00016 2.08768 A22 2.11948 -0.00008 0.00000 0.00040 0.00039 2.11988 A23 2.07734 0.00009 0.00000 -0.00008 -0.00008 2.07727 A24 2.08635 -0.00001 0.00000 -0.00032 -0.00032 2.08603 A25 2.16618 0.00001 0.00000 0.00144 0.00040 2.16658 A26 2.01995 0.00012 0.00000 0.00272 0.00168 2.02163 A27 2.09573 -0.00006 0.00000 -0.00009 -0.00113 2.09460 D1 -0.99184 -0.00007 0.00000 0.00074 0.00074 -0.99110 D2 2.12653 0.00004 0.00000 0.00190 0.00190 2.12843 D3 1.10721 -0.00005 0.00000 0.00246 0.00246 1.10968 D4 -2.05761 0.00006 0.00000 0.00362 0.00363 -2.05398 D5 -3.08676 -0.00005 0.00000 0.00155 0.00155 -3.08521 D6 0.03160 0.00006 0.00000 0.00271 0.00271 0.03431 D7 -3.13632 -0.00047 0.00000 0.00757 0.00756 -3.12876 D8 -0.06140 0.00062 0.00000 -0.00583 -0.00584 -0.06724 D9 0.02803 -0.00058 0.00000 0.00647 0.00647 0.03450 D10 3.10295 0.00051 0.00000 -0.00693 -0.00694 3.09601 D11 3.13572 0.00017 0.00000 -0.00187 -0.00187 3.13385 D12 -0.00104 0.00007 0.00000 -0.00116 -0.00116 -0.00219 D13 -0.02813 0.00028 0.00000 -0.00072 -0.00073 -0.02886 D14 3.11830 0.00018 0.00000 -0.00001 -0.00001 3.11829 D15 -0.01117 0.00056 0.00000 -0.00843 -0.00843 -0.01960 D16 3.13558 0.00042 0.00000 -0.00822 -0.00822 3.12736 D17 -3.08856 -0.00051 0.00000 0.00437 0.00435 -3.08420 D18 0.05819 -0.00065 0.00000 0.00458 0.00457 0.06275 D19 2.68293 0.00116 0.00000 0.01309 0.01311 2.69604 D20 -0.51422 0.00281 0.00000 0.09820 0.09819 -0.41603 D21 -0.52360 0.00221 0.00000 0.00000 0.00001 -0.52360 D22 2.56244 0.00386 0.00000 0.08510 0.08508 2.64752 D23 -0.00653 -0.00022 0.00000 0.00438 0.00438 -0.00215 D24 3.13420 -0.00016 0.00000 0.00264 0.00265 3.13685 D25 3.12976 -0.00008 0.00000 0.00415 0.00415 3.13391 D26 -0.01269 -0.00002 0.00000 0.00242 0.00241 -0.01027 D27 0.00668 -0.00008 0.00000 0.00142 0.00143 0.00810 D28 -3.13712 0.00002 0.00000 -0.00146 -0.00146 -3.13859 D29 -3.13405 -0.00014 0.00000 0.00316 0.00316 -3.13089 D30 0.00533 -0.00004 0.00000 0.00027 0.00027 0.00560 D31 0.01112 0.00005 0.00000 -0.00326 -0.00326 0.00787 D32 -3.13533 0.00014 0.00000 -0.00397 -0.00397 -3.13931 D33 -3.12827 -0.00006 0.00000 -0.00039 -0.00038 -3.12866 D34 0.00846 0.00004 0.00000 -0.00110 -0.00110 0.00736 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.107060 0.001800 NO RMS Displacement 0.017998 0.001200 NO Predicted change in Energy=-3.017827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038947 -0.449723 0.046314 2 6 0 0.007762 -0.158558 1.531679 3 6 0 1.172805 0.170751 2.260746 4 6 0 1.101066 0.418319 3.639931 5 6 0 -0.117244 0.367336 4.308995 6 6 0 -1.277130 0.068167 3.591453 7 6 0 -1.209779 -0.185892 2.220434 8 1 0 -2.120668 -0.415590 1.672670 9 1 0 -2.237474 0.027164 4.098766 10 1 0 -0.164466 0.555822 5.377771 11 1 0 2.021045 0.654999 4.166135 12 6 0 2.515692 0.169031 1.627643 13 8 0 3.456306 0.835460 2.018982 14 1 0 2.625066 -0.470899 0.726871 15 1 0 0.467128 0.380613 -0.526717 16 1 0 0.634049 -1.341938 -0.185307 17 1 0 -0.972974 -0.625063 -0.330583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513955 0.000000 3 C 2.564046 1.413261 0.000000 4 C 3.846515 2.443936 1.403063 0.000000 5 C 4.343090 2.829430 2.428620 1.390873 0.000000 6 C 3.816841 2.438241 2.789890 2.404324 1.396318 7 C 2.521055 1.399120 2.409466 2.778497 2.421112 8 H 2.703726 2.148524 3.396556 3.865888 3.402483 9 H 4.672460 3.415481 3.876717 3.392548 2.157611 10 H 5.429266 3.915664 3.413563 2.154197 1.086296 11 H 4.703408 3.414021 2.141148 1.085941 2.162276 12 C 3.002953 2.531055 1.484644 2.472370 3.763154 13 O 4.149874 3.621877 2.390537 2.889401 4.270078 14 H 2.674251 2.756004 2.207612 3.405760 4.588520 15 H 1.095975 2.176860 2.883049 4.214766 4.870912 16 H 1.097198 2.177307 2.926032 4.236633 4.866705 17 H 1.093974 2.155804 3.457264 4.599486 4.821080 6 7 8 9 10 6 C 0.000000 7 C 1.395986 0.000000 8 H 2.151117 1.087439 0.000000 9 H 1.086880 2.151670 2.468930 0.000000 10 H 2.160269 3.407579 4.300946 2.492527 0.000000 11 H 3.398910 3.864074 4.951495 4.305077 2.500871 12 C 4.272262 3.788998 4.673290 5.359026 4.625615 13 O 5.046467 4.780805 5.726054 6.115388 4.946681 14 H 4.870684 4.125288 4.839379 5.938185 5.519648 15 H 4.483234 3.267994 3.488256 5.369813 5.940757 16 H 4.461493 3.244030 3.449444 5.336044 5.931860 17 H 3.994427 2.599353 2.318211 4.652257 5.885022 11 12 13 14 15 11 H 0.000000 12 C 2.631498 0.000000 13 O 2.588978 1.217386 0.000000 14 H 3.668927 1.110344 2.016701 0.000000 15 H 4.951041 2.980377 3.952550 2.636902 0.000000 16 H 4.984633 3.018344 4.191072 2.356890 1.763974 17 H 5.551863 4.078729 5.222270 3.753382 1.767412 16 17 16 H 0.000000 17 H 1.765655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4973451 1.5445033 0.9662096 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8271944244 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.012056 -0.004386 0.003669 Rot= 0.999998 0.000340 0.001052 0.001556 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.885957568 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022016 -0.000037604 0.000031488 2 6 0.000009006 0.000024106 0.000100236 3 6 0.001072857 -0.007338302 0.002335640 4 6 -0.000305974 0.003910937 -0.000718560 5 6 -0.000062688 -0.000012340 -0.000047456 6 6 0.000013424 0.000001077 0.000028551 7 6 -0.000005758 -0.000013915 -0.000026764 8 1 0.000008938 0.000000446 0.000011655 9 1 0.000000121 0.000002425 0.000010033 10 1 0.000002484 0.000012625 0.000004160 11 1 0.000010311 0.000003906 -0.000003881 12 6 -0.002046246 0.007170119 -0.004671489 13 8 0.001318611 -0.003759157 0.002995368 14 1 -0.000046170 0.000011006 -0.000013025 15 1 -0.000004711 0.000010129 -0.000016087 16 1 0.000015176 0.000005948 0.000001142 17 1 -0.000001397 0.000008594 -0.000021012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338302 RMS 0.001871621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005454008 RMS 0.000813816 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-04 DEPred=-3.02D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.2194D+00 3.9801D-01 Trust test= 9.91D-01 RLast= 1.33D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.01303 0.01761 0.01940 0.01950 Eigenvalues --- 0.02173 0.02336 0.02410 0.02591 0.02786 Eigenvalues --- 0.04464 0.06023 0.06428 0.11620 0.12557 Eigenvalues --- 0.13329 0.14091 0.14370 0.15212 0.15774 Eigenvalues --- 0.15832 0.16951 0.20538 0.21033 0.21260 Eigenvalues --- 0.22086 0.23218 0.29613 0.31438 0.31907 Eigenvalues --- 0.32506 0.33118 0.34034 0.34175 0.35191 Eigenvalues --- 0.35221 0.35326 0.35529 0.42389 0.43674 Eigenvalues --- 0.47248 0.47929 0.48590 0.870291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.71770471D-07 EMin= 1.11483949D-03 Quartic linear search produced a step of 0.00971. Iteration 1 RMS(Cart)= 0.00128304 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86096 0.00001 0.00000 0.00004 0.00004 2.86100 R2 2.07109 0.00001 -0.00000 0.00008 0.00008 2.07117 R3 2.07340 0.00000 -0.00000 -0.00003 -0.00003 2.07337 R4 2.06731 0.00001 -0.00000 0.00002 0.00002 2.06733 R5 2.67068 -0.00009 0.00001 -0.00015 -0.00014 2.67054 R6 2.64395 -0.00000 0.00000 -0.00002 -0.00001 2.64394 R7 2.65141 -0.00003 0.00001 0.00000 0.00001 2.65142 R8 2.80557 0.00002 -0.00002 0.00014 0.00012 2.80569 R9 2.62837 0.00003 -0.00001 0.00008 0.00007 2.62843 R10 2.05213 0.00001 -0.00000 0.00002 0.00002 2.05215 R11 2.63866 -0.00001 0.00000 -0.00010 -0.00009 2.63856 R12 2.05280 0.00001 -0.00000 0.00003 0.00003 2.05283 R13 2.63803 0.00003 -0.00001 0.00002 0.00002 2.63805 R14 2.05390 0.00000 0.00000 0.00001 0.00001 2.05392 R15 2.05496 -0.00001 0.00000 -0.00005 -0.00005 2.05492 R16 2.30053 -0.00008 0.00001 -0.00011 -0.00011 2.30042 R17 2.09825 0.00000 -0.00001 0.00001 -0.00000 2.09824 A1 1.95554 0.00001 0.00001 -0.00008 -0.00007 1.95546 A2 1.95485 -0.00001 0.00001 0.00003 0.00003 1.95488 A3 1.92814 0.00003 -0.00001 0.00022 0.00021 1.92835 A4 1.86900 -0.00000 0.00001 -0.00011 -0.00010 1.86890 A5 1.87830 -0.00002 -0.00000 -0.00020 -0.00021 1.87809 A6 1.87406 0.00000 -0.00000 0.00013 0.00013 1.87419 A7 2.13408 -0.00005 0.00003 -0.00031 -0.00028 2.13380 A8 2.09111 0.00006 -0.00003 0.00012 0.00009 2.09119 A9 2.05780 -0.00001 0.00000 0.00020 0.00020 2.05800 A10 2.10141 0.00009 -0.00002 -0.00012 -0.00014 2.10127 A11 2.12398 0.00001 0.00002 0.00015 0.00017 2.12415 A12 2.05514 0.00000 -0.00001 -0.00013 -0.00014 2.05500 A13 2.10734 -0.00006 0.00001 -0.00005 -0.00004 2.10731 A14 2.06174 0.00002 -0.00003 0.00001 -0.00002 2.06172 A15 2.11409 0.00004 0.00001 0.00004 0.00005 2.11414 A16 2.08090 0.00002 -0.00000 0.00013 0.00012 2.08103 A17 2.10018 -0.00001 0.00001 -0.00013 -0.00012 2.10005 A18 2.10210 -0.00000 -0.00000 0.00000 0.00000 2.10210 A19 2.09857 -0.00000 0.00000 -0.00008 -0.00008 2.09848 A20 2.09692 -0.00001 0.00000 -0.00005 -0.00005 2.09687 A21 2.08768 0.00001 -0.00000 0.00014 0.00013 2.08782 A22 2.11988 -0.00002 0.00000 -0.00008 -0.00008 2.11980 A23 2.07727 0.00001 -0.00000 0.00003 0.00003 2.07729 A24 2.08603 0.00000 -0.00000 0.00005 0.00005 2.08608 A25 2.16658 -0.00000 0.00000 -0.00011 -0.00012 2.16646 A26 2.02163 0.00002 0.00002 -0.00021 -0.00021 2.02142 A27 2.09460 0.00010 -0.00001 0.00033 0.00031 2.09491 D1 -0.99110 -0.00003 0.00001 -0.00308 -0.00307 -0.99417 D2 2.12843 0.00003 0.00002 -0.00283 -0.00281 2.12562 D3 1.10968 -0.00004 0.00002 -0.00326 -0.00323 1.10644 D4 -2.05398 0.00002 0.00004 -0.00300 -0.00297 -2.05695 D5 -3.08521 -0.00003 0.00002 -0.00292 -0.00290 -3.08812 D6 0.03431 0.00003 0.00003 -0.00267 -0.00264 0.03167 D7 -3.12876 -0.00059 0.00007 0.00074 0.00082 -3.12794 D8 -0.06724 0.00086 -0.00006 -0.00072 -0.00078 -0.06802 D9 0.03450 -0.00065 0.00006 0.00050 0.00056 0.03506 D10 3.09601 0.00080 -0.00007 -0.00097 -0.00103 3.09498 D11 3.13385 0.00021 -0.00002 -0.00015 -0.00017 3.13368 D12 -0.00219 0.00011 -0.00001 -0.00008 -0.00009 -0.00229 D13 -0.02886 0.00026 -0.00001 0.00008 0.00008 -0.02878 D14 3.11829 0.00017 -0.00000 0.00015 0.00015 3.11844 D15 -0.01960 0.00066 -0.00008 -0.00089 -0.00097 -0.02057 D16 3.12736 0.00057 -0.00008 -0.00040 -0.00048 3.12688 D17 -3.08420 -0.00074 0.00004 0.00050 0.00054 -3.08366 D18 0.06275 -0.00082 0.00004 0.00099 0.00104 0.06379 D19 2.69604 0.00403 0.00013 0.00143 0.00155 2.69759 D20 -0.41603 -0.00068 0.00095 0.00114 0.00209 -0.41394 D21 -0.52360 0.00545 0.00000 0.00000 -0.00000 -0.52360 D22 2.64752 0.00074 0.00083 -0.00029 0.00054 2.64806 D23 -0.00215 -0.00026 0.00004 0.00069 0.00073 -0.00142 D24 3.13685 -0.00017 0.00003 0.00060 0.00063 3.13748 D25 3.13391 -0.00017 0.00004 0.00018 0.00022 3.13414 D26 -0.01027 -0.00008 0.00002 0.00010 0.00012 -0.01015 D27 0.00810 -0.00014 0.00001 -0.00010 -0.00009 0.00802 D28 -3.13859 0.00004 -0.00001 -0.00022 -0.00023 -3.13882 D29 -3.13089 -0.00023 0.00003 -0.00002 0.00001 -3.13088 D30 0.00560 -0.00004 0.00000 -0.00014 -0.00013 0.00547 D31 0.00787 0.00013 -0.00003 -0.00029 -0.00032 0.00755 D32 -3.13931 0.00023 -0.00004 -0.00036 -0.00039 -3.13970 D33 -3.12866 -0.00005 -0.00000 -0.00017 -0.00017 -3.12883 D34 0.00736 0.00005 -0.00001 -0.00024 -0.00025 0.00711 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005538 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-2.020416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039035 -0.449618 0.046390 2 6 0 0.007605 -0.158159 1.531714 3 6 0 1.172683 0.171270 2.260532 4 6 0 1.101078 0.418179 3.639849 5 6 0 -0.117315 0.367506 4.308860 6 6 0 -1.277262 0.068486 3.591452 7 6 0 -1.209941 -0.185667 2.220440 8 1 0 -2.120763 -0.415625 1.672723 9 1 0 -2.237536 0.027557 4.098917 10 1 0 -0.164424 0.556067 5.377642 11 1 0 2.021132 0.654550 4.166077 12 6 0 2.515772 0.168480 1.627712 13 8 0 3.456869 0.833728 2.019720 14 1 0 2.624317 -0.470724 0.726327 15 1 0 0.464474 0.381936 -0.526995 16 1 0 0.636859 -1.339973 -0.185306 17 1 0 -0.972453 -0.627994 -0.330272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513977 0.000000 3 C 2.563803 1.413190 0.000000 4 C 3.846292 2.443784 1.403071 0.000000 5 C 4.342901 2.829216 2.428631 1.390907 0.000000 6 C 3.816875 2.438190 2.790007 2.404398 1.396268 7 C 2.521132 1.399113 2.409545 2.778517 2.421018 8 H 2.703857 2.148517 3.396579 3.865886 3.402398 9 H 4.672628 3.415506 3.876842 3.392590 2.157540 10 H 5.429093 3.915465 3.413546 2.154166 1.086310 11 H 4.703161 3.413892 2.141151 1.085950 2.162345 12 C 3.002807 2.531167 1.484708 2.472328 3.763152 13 O 4.150013 3.622073 2.390471 2.889161 4.269931 14 H 2.673284 2.755636 2.207529 3.405733 4.588433 15 H 1.096016 2.176860 2.883791 4.215350 4.870748 16 H 1.097182 2.177339 2.924566 4.235376 4.866394 17 H 1.093983 2.155981 3.457267 4.599551 4.821185 6 7 8 9 10 6 C 0.000000 7 C 1.395994 0.000000 8 H 2.151134 1.087415 0.000000 9 H 1.086886 2.151765 2.469102 0.000000 10 H 2.160235 3.407520 4.300915 2.492439 0.000000 11 H 3.398981 3.864104 4.951504 4.305100 2.500849 12 C 4.272397 3.789153 4.673399 5.359165 4.625543 13 O 5.046576 4.781064 5.726367 6.115490 4.946362 14 H 4.870525 4.124944 4.838852 5.938035 5.519611 15 H 4.482578 3.267146 3.486878 5.368940 5.940587 16 H 4.462232 3.245105 3.451257 5.337308 5.931560 17 H 3.994735 2.599651 2.318557 4.652730 5.885167 11 12 13 14 15 11 H 0.000000 12 C 2.631394 0.000000 13 O 2.588492 1.217329 0.000000 14 H 3.669054 1.110341 2.016830 0.000000 15 H 4.952013 2.982641 3.955288 2.638705 0.000000 16 H 4.982858 3.015423 4.188027 2.353010 1.763927 17 H 5.551904 4.078699 5.222834 3.752052 1.767320 16 17 16 H 0.000000 17 H 1.765734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4975662 1.5444730 0.9661937 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8308578200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.20D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000331 0.000243 0.000013 Rot= 1.000000 -0.000011 0.000040 0.000145 Ang= -0.02 deg. 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) = -384.885957761 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005593 -0.000001669 0.000005794 2 6 -0.000010744 -0.000001188 0.000005304 3 6 0.001132929 -0.007451455 0.002430613 4 6 -0.000340674 0.003981541 -0.000725132 5 6 0.000005603 -0.000000935 -0.000000557 6 6 -0.000000637 0.000000180 0.000005944 7 6 0.000005218 -0.000001598 -0.000015887 8 1 -0.000002232 0.000000125 0.000002079 9 1 0.000000393 -0.000000281 -0.000002066 10 1 -0.000001077 0.000000171 -0.000000679 11 1 0.000001996 -0.000001095 -0.000001499 12 6 -0.002195415 0.007218999 -0.004704070 13 8 0.001400050 -0.003747940 0.003000113 14 1 0.000002994 0.000003040 0.000004480 15 1 0.000000474 0.000002537 -0.000001825 16 1 -0.000003463 0.000000018 -0.000000879 17 1 -0.000001008 -0.000000451 -0.000001732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007451455 RMS 0.001895716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005487761 RMS 0.000818555 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 56 out of 61 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 DE= -1.93D-07 DEPred=-2.02D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 8.14D-03 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00116 0.01323 0.01762 0.01931 0.01952 Eigenvalues --- 0.02174 0.02336 0.02409 0.02596 0.02784 Eigenvalues --- 0.04456 0.06025 0.06436 0.11624 0.12575 Eigenvalues --- 0.13323 0.14092 0.14546 0.15188 0.15623 Eigenvalues --- 0.15866 0.16761 0.20542 0.20802 0.21289 Eigenvalues --- 0.22033 0.23145 0.29641 0.31435 0.31941 Eigenvalues --- 0.32502 0.33115 0.34029 0.34178 0.35197 Eigenvalues --- 0.35226 0.35326 0.35526 0.42389 0.43634 Eigenvalues --- 0.47257 0.48185 0.48688 0.869581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.45923520D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86372 0.13628 Iteration 1 RMS(Cart)= 0.00019266 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00000 -0.00001 0.00000 -0.00000 2.86100 R2 2.07117 0.00000 -0.00001 0.00001 0.00000 2.07117 R3 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 R4 2.06733 0.00000 -0.00000 0.00001 0.00001 2.06734 R5 2.67054 -0.00002 0.00002 -0.00001 0.00000 2.67055 R6 2.64394 -0.00001 0.00000 -0.00002 -0.00002 2.64392 R7 2.65142 -0.00002 -0.00000 0.00000 -0.00000 2.65142 R8 2.80569 0.00000 -0.00002 0.00002 0.00001 2.80570 R9 2.62843 -0.00000 -0.00001 0.00000 -0.00001 2.62843 R10 2.05215 0.00000 -0.00000 0.00000 0.00000 2.05215 R11 2.63856 0.00002 0.00001 -0.00001 -0.00000 2.63856 R12 2.05283 -0.00000 -0.00000 0.00000 -0.00000 2.05283 R13 2.63805 0.00003 -0.00000 0.00002 0.00002 2.63806 R14 2.05392 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R15 2.05492 0.00000 0.00001 -0.00000 0.00000 2.05492 R16 2.30042 0.00000 0.00001 -0.00001 0.00000 2.30042 R17 2.09824 -0.00000 0.00000 -0.00002 -0.00002 2.09822 A1 1.95546 0.00000 0.00001 0.00001 0.00002 1.95548 A2 1.95488 0.00000 -0.00000 0.00001 0.00000 1.95488 A3 1.92835 0.00000 -0.00003 0.00003 -0.00000 1.92835 A4 1.86890 0.00000 0.00001 0.00000 0.00002 1.86891 A5 1.87809 -0.00000 0.00003 -0.00004 -0.00001 1.87808 A6 1.87419 -0.00000 -0.00002 -0.00001 -0.00003 1.87417 A7 2.13380 0.00003 0.00004 -0.00005 -0.00001 2.13379 A8 2.09119 0.00002 -0.00001 0.00001 0.00000 2.09119 A9 2.05800 -0.00005 -0.00003 0.00003 0.00001 2.05801 A10 2.10127 0.00010 0.00002 -0.00002 0.00000 2.10127 A11 2.12415 0.00000 -0.00002 0.00006 0.00003 2.12418 A12 2.05500 -0.00001 0.00002 -0.00005 -0.00003 2.05497 A13 2.10731 -0.00005 0.00001 -0.00001 -0.00000 2.10730 A14 2.06172 0.00002 0.00000 -0.00002 -0.00001 2.06171 A15 2.11414 0.00003 -0.00001 0.00002 0.00002 2.11416 A16 2.08103 -0.00001 -0.00002 0.00001 -0.00000 2.08102 A17 2.10005 0.00000 0.00002 -0.00001 0.00001 2.10006 A18 2.10210 0.00000 -0.00000 -0.00000 -0.00000 2.10210 A19 2.09848 0.00002 0.00001 -0.00000 0.00001 2.09849 A20 2.09687 -0.00001 0.00001 -0.00000 0.00000 2.09688 A21 2.08782 -0.00001 -0.00002 0.00001 -0.00001 2.08781 A22 2.11980 -0.00000 0.00001 -0.00002 -0.00001 2.11979 A23 2.07729 0.00000 -0.00000 0.00003 0.00003 2.07732 A24 2.08608 -0.00000 -0.00001 -0.00001 -0.00002 2.08606 A25 2.16646 0.00003 0.00002 -0.00008 -0.00006 2.16640 A26 2.02142 0.00005 0.00003 0.00002 0.00005 2.02147 A27 2.09491 0.00004 -0.00004 0.00005 0.00001 2.09492 D1 -0.99417 -0.00002 0.00042 0.00005 0.00046 -0.99371 D2 2.12562 0.00002 0.00038 0.00010 0.00048 2.12610 D3 1.10644 -0.00002 0.00044 0.00006 0.00050 1.10694 D4 -2.05695 0.00003 0.00040 0.00011 0.00052 -2.05643 D5 -3.08812 -0.00002 0.00040 0.00007 0.00047 -3.08765 D6 0.03167 0.00002 0.00036 0.00013 0.00049 0.03216 D7 -3.12794 -0.00062 -0.00011 0.00013 0.00001 -3.12792 D8 -0.06802 0.00087 0.00011 -0.00003 0.00007 -0.06795 D9 0.03506 -0.00067 -0.00008 0.00007 -0.00000 0.03506 D10 3.09498 0.00082 0.00014 -0.00009 0.00005 3.09504 D11 3.13368 0.00022 0.00002 -0.00006 -0.00003 3.13364 D12 -0.00229 0.00012 0.00001 -0.00005 -0.00003 -0.00232 D13 -0.02878 0.00026 -0.00001 -0.00001 -0.00002 -0.02880 D14 3.11844 0.00017 -0.00002 0.00001 -0.00001 3.11842 D15 -0.02057 0.00068 0.00013 -0.00011 0.00003 -0.02055 D16 3.12688 0.00058 0.00007 -0.00007 -0.00001 3.12687 D17 -3.08366 -0.00075 -0.00007 0.00004 -0.00003 -3.08369 D18 0.06379 -0.00085 -0.00014 0.00007 -0.00007 0.06372 D19 2.69759 0.00403 -0.00021 0.00016 -0.00006 2.69753 D20 -0.41394 -0.00073 -0.00028 0.00022 -0.00006 -0.41400 D21 -0.52360 0.00549 0.00000 0.00000 0.00000 -0.52360 D22 2.64806 0.00073 -0.00007 0.00007 -0.00000 2.64805 D23 -0.00142 -0.00027 -0.00010 0.00007 -0.00002 -0.00145 D24 3.13748 -0.00018 -0.00009 0.00008 -0.00001 3.13747 D25 3.13414 -0.00017 -0.00003 0.00004 0.00001 3.13414 D26 -0.01015 -0.00008 -0.00002 0.00004 0.00003 -0.01013 D27 0.00802 -0.00014 0.00001 -0.00001 0.00000 0.00802 D28 -3.13882 0.00005 0.00003 -0.00001 0.00002 -3.13880 D29 -3.13088 -0.00023 -0.00000 -0.00001 -0.00001 -3.13089 D30 0.00547 -0.00004 0.00002 -0.00002 0.00000 0.00547 D31 0.00755 0.00014 0.00004 -0.00003 0.00002 0.00756 D32 -3.13970 0.00023 0.00005 -0.00004 0.00001 -3.13969 D33 -3.12883 -0.00004 0.00002 -0.00002 0.00000 -3.12883 D34 0.00711 0.00005 0.00003 -0.00003 0.00000 0.00711 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-7.865534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,15) 1.096 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4132 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3991 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4031 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.396 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2173 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1103 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0398 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0064 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.4862 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.0799 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6068 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3833 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2576 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.8165 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9146 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3939 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.7046 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.743 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7397 -DE/DX = -0.0001 ! ! A14 A(3,4,11) 118.1278 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.1316 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2341 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3242 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4416 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2342 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1419 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6232 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4555 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0202 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5235 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1292 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.819 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.0295 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -56.9618 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.7889 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 63.3946 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -117.8547 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -176.9362 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.8146 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.2177 -DE/DX = -0.0006 ! ! D8 D(1,2,3,12) -3.8972 -DE/DX = 0.0009 ! ! D9 D(7,2,3,4) 2.0089 -DE/DX = -0.0007 ! ! D10 D(7,2,3,12) 177.3294 -DE/DX = 0.0008 ! ! D11 D(1,2,7,6) 179.5465 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -0.1311 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.6491 -DE/DX = 0.0003 ! ! D14 D(3,2,7,8) 178.6733 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -1.1786 -DE/DX = 0.0007 ! ! D16 D(2,3,4,11) 179.1569 -DE/DX = 0.0006 ! ! D17 D(12,3,4,5) -176.6807 -DE/DX = -0.0007 ! ! D18 D(12,3,4,11) 3.6549 -DE/DX = -0.0008 ! ! D19 D(2,3,12,13) 154.5605 -DE/DX = 0.004 ! ! D20 D(2,3,12,14) -23.7171 -DE/DX = -0.0007 ! ! D21 D(4,3,12,13) -30.0 -DE/DX = 0.0055 ! ! D22 D(4,3,12,14) 151.7225 -DE/DX = 0.0007 ! ! D23 D(3,4,5,6) -0.0816 -DE/DX = -0.0003 ! ! D24 D(3,4,5,10) 179.7641 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) 179.5727 -DE/DX = -0.0002 ! ! D26 D(11,4,5,10) -0.5816 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.4594 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.8411 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.3861 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.3134 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.4324 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.8916 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.2687 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.4073 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905272 RMS(Int)= 0.00772100 Iteration 2 RMS(Cart)= 0.00021138 RMS(Int)= 0.00771845 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00771845 Iteration 1 RMS(Cart)= 0.00381101 RMS(Int)= 0.00327136 Iteration 2 RMS(Cart)= 0.00161213 RMS(Int)= 0.00364883 Iteration 3 RMS(Cart)= 0.00068290 RMS(Int)= 0.00400001 Iteration 4 RMS(Cart)= 0.00028946 RMS(Int)= 0.00417407 Iteration 5 RMS(Cart)= 0.00012272 RMS(Int)= 0.00425174 Iteration 6 RMS(Cart)= 0.00005204 RMS(Int)= 0.00428532 Iteration 7 RMS(Cart)= 0.00002207 RMS(Int)= 0.00429967 Iteration 8 RMS(Cart)= 0.00000936 RMS(Int)= 0.00430578 Iteration 9 RMS(Cart)= 0.00000397 RMS(Int)= 0.00430837 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00430947 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00430994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035509 -0.450212 0.044375 2 6 0 0.006189 -0.161674 1.530312 3 6 0 1.171821 0.166258 2.258556 4 6 0 1.101496 0.424502 3.635688 5 6 0 -0.115648 0.371422 4.306794 6 6 0 -1.275549 0.064767 3.592175 7 6 0 -1.210016 -0.191486 2.221280 8 1 0 -2.121421 -0.423224 1.675283 9 1 0 -2.234959 0.022716 4.101178 10 1 0 -0.162156 0.565507 5.374613 11 1 0 2.021154 0.669609 4.158611 12 6 0 2.511775 0.185082 1.619357 13 8 0 3.470321 0.791932 2.061247 14 1 0 2.625027 -0.449682 0.715426 15 1 0 0.460188 0.382434 -0.527991 16 1 0 0.632924 -1.340165 -0.189911 17 1 0 -0.976524 -0.627787 -0.331210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513976 0.000000 3 C 2.563950 1.413003 0.000000 4 C 3.846944 2.444567 1.402899 0.000000 5 C 4.343518 2.829821 2.427951 1.390914 0.000000 6 C 3.817193 2.438320 2.788989 2.404506 1.396456 7 C 2.521346 1.399099 2.408842 2.779043 2.421544 8 H 2.704243 2.148522 3.396048 3.866396 3.402857 9 H 4.672936 3.415566 3.875824 3.392646 2.157627 10 H 5.429751 3.916093 3.413020 2.154197 1.086310 11 H 4.703587 3.414538 2.141247 1.085954 2.162590 12 C 3.002675 2.531033 1.484724 2.472205 3.763030 13 O 4.172365 3.632006 2.390292 2.867961 4.251880 14 H 2.675054 2.757771 2.207360 3.407825 4.591670 15 H 1.096018 2.176875 2.884095 4.212988 4.868969 16 H 1.097183 2.177339 2.924844 4.238964 4.869317 17 H 1.093987 2.155980 3.457280 4.600191 4.821889 6 7 8 9 10 6 C 0.000000 7 C 1.396178 0.000000 8 H 2.151304 1.087416 0.000000 9 H 1.086885 2.151838 2.469154 0.000000 10 H 2.160433 3.408014 4.301319 2.492543 0.000000 11 H 3.399255 3.864608 4.951982 4.305376 2.501268 12 C 4.272038 3.788910 4.673292 5.358850 4.625644 13 O 5.039424 4.785214 5.735254 6.107637 4.921845 14 H 4.873894 4.128174 4.842602 5.941880 5.523317 15 H 4.482128 3.267639 3.488296 5.368652 5.938146 16 H 4.463214 3.244955 3.450528 5.338131 5.935290 17 H 3.995247 2.600017 2.319192 4.653265 5.885879 11 12 13 14 15 11 H 0.000000 12 C 2.631215 0.000000 13 O 2.552251 1.217516 0.000000 14 H 3.670558 1.110334 2.016769 0.000000 15 H 4.948063 2.976417 3.991584 2.631545 0.000000 16 H 4.987587 3.021574 4.202900 2.362429 1.763939 17 H 5.552279 4.078443 5.245367 3.754776 1.767318 16 17 16 H 0.000000 17 H 1.765721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4910366 1.5491060 0.9654349 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8707678335 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.17D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.011932 0.001903 0.002556 Rot= 0.999997 -0.000490 0.001271 0.002097 Ang= -0.29 deg. 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) = -384.886570625 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014235 -0.000075566 -0.000011747 2 6 -0.000142868 -0.000174317 0.000281114 3 6 0.000698860 -0.002848325 -0.000131682 4 6 -0.000571434 0.003134917 -0.000236863 5 6 0.000122102 -0.000125948 -0.000155370 6 6 0.000003855 0.000085543 -0.000168539 7 6 -0.000100336 -0.000268330 0.000097281 8 1 -0.000019470 -0.000043447 0.000039383 9 1 -0.000013719 0.000000239 -0.000009094 10 1 -0.000014440 0.000008523 -0.000003051 11 1 0.000003738 -0.000117516 -0.000171064 12 6 0.000695076 -0.001595169 0.002061722 13 8 0.000277673 -0.000773519 0.000356490 14 1 -0.000907749 0.002756754 -0.001970286 15 1 -0.000023079 -0.000008698 -0.000004736 16 1 -0.000019092 0.000029478 0.000012990 17 1 -0.000003350 0.000015381 0.000013452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134917 RMS 0.000880994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725299 RMS 0.000578722 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00116 0.01320 0.01761 0.01931 0.01952 Eigenvalues --- 0.02174 0.02336 0.02408 0.02596 0.02785 Eigenvalues --- 0.04457 0.06025 0.06435 0.11624 0.12575 Eigenvalues --- 0.13324 0.14090 0.14546 0.15191 0.15622 Eigenvalues --- 0.15865 0.16746 0.20543 0.20803 0.21290 Eigenvalues --- 0.22032 0.23145 0.29641 0.31436 0.31943 Eigenvalues --- 0.32502 0.33115 0.34029 0.34178 0.35197 Eigenvalues --- 0.35226 0.35326 0.35526 0.42392 0.43636 Eigenvalues --- 0.47257 0.48185 0.48690 0.869581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80867548D-04 EMin= 1.16314619D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01796241 RMS(Int)= 0.00077583 Iteration 2 RMS(Cart)= 0.00073738 RMS(Int)= 0.00020030 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00020030 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00000 0.00000 0.00048 0.00048 2.86148 R2 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R3 2.07337 -0.00004 0.00000 -0.00031 -0.00031 2.07306 R4 2.06734 -0.00000 0.00000 0.00011 0.00011 2.06745 R5 2.67019 0.00021 0.00000 0.00106 0.00106 2.67125 R6 2.64391 0.00004 0.00000 0.00009 0.00010 2.64401 R7 2.65110 0.00005 0.00000 0.00107 0.00107 2.65217 R8 2.80572 -0.00013 0.00000 -0.00176 -0.00176 2.80397 R9 2.62845 -0.00011 0.00000 -0.00109 -0.00109 2.62735 R10 2.05216 -0.00011 0.00000 -0.00015 -0.00015 2.05201 R11 2.63892 0.00001 0.00000 0.00024 0.00023 2.63915 R12 2.05283 -0.00000 0.00000 -0.00000 -0.00000 2.05283 R13 2.63839 -0.00020 0.00000 -0.00038 -0.00038 2.63801 R14 2.05391 0.00001 0.00000 0.00000 0.00000 2.05392 R15 2.05492 0.00001 0.00000 -0.00004 -0.00004 2.05488 R16 2.30077 -0.00004 0.00000 0.00056 0.00056 2.30133 R17 2.09823 -0.00006 0.00000 -0.00126 -0.00126 2.09696 A1 1.95548 0.00002 0.00000 0.00092 0.00092 1.95640 A2 1.95488 -0.00000 0.00000 0.00065 0.00065 1.95553 A3 1.92835 -0.00003 0.00000 -0.00108 -0.00108 1.92726 A4 1.86891 0.00000 0.00000 0.00068 0.00068 1.86959 A5 1.87808 -0.00001 0.00000 -0.00075 -0.00074 1.87734 A6 1.87417 0.00002 0.00000 -0.00048 -0.00048 1.87369 A7 2.13424 0.00001 0.00000 0.00226 0.00226 2.13649 A8 2.09150 -0.00015 0.00000 -0.00267 -0.00267 2.08883 A9 2.05727 0.00014 0.00000 0.00045 0.00045 2.05772 A10 2.10283 -0.00021 0.00000 -0.00166 -0.00168 2.10115 A11 2.12416 0.00025 0.00000 0.00180 0.00178 2.12594 A12 2.05501 -0.00001 0.00000 -0.00069 -0.00072 2.05430 A13 2.10653 0.00003 0.00000 0.00126 0.00126 2.10779 A14 2.06211 -0.00018 0.00000 -0.00289 -0.00289 2.05922 A15 2.11454 0.00015 0.00000 0.00164 0.00164 2.11617 A16 2.08094 0.00010 0.00000 -0.00028 -0.00028 2.08066 A17 2.10009 -0.00004 0.00000 0.00052 0.00052 2.10062 A18 2.10215 -0.00006 0.00000 -0.00025 -0.00025 2.10190 A19 2.09878 0.00001 0.00000 0.00005 0.00005 2.09882 A20 2.09674 0.00001 0.00000 0.00015 0.00016 2.09689 A21 2.08767 -0.00002 0.00000 -0.00021 -0.00021 2.08746 A22 2.11977 -0.00007 0.00000 0.00014 0.00013 2.11991 A23 2.07732 0.00008 0.00000 0.00044 0.00044 2.07776 A24 2.08609 -0.00001 0.00000 -0.00058 -0.00057 2.08551 A25 2.16590 0.00017 0.00000 0.00112 0.00010 2.16600 A26 2.02116 0.00009 0.00000 0.00295 0.00193 2.02309 A27 2.09453 -0.00013 0.00000 0.00035 -0.00068 2.09386 D1 -0.99417 -0.00007 0.00000 0.00200 0.00200 -0.99217 D2 2.12657 0.00004 0.00000 0.00409 0.00409 2.13066 D3 1.10648 -0.00005 0.00000 0.00398 0.00398 1.11046 D4 -2.05597 0.00006 0.00000 0.00608 0.00608 -2.04989 D5 -3.08812 -0.00005 0.00000 0.00307 0.00307 -3.08504 D6 0.03262 0.00006 0.00000 0.00517 0.00517 0.03779 D7 -3.13971 -0.00037 0.00000 0.00800 0.00800 -3.13171 D8 -0.05135 0.00048 0.00000 -0.00458 -0.00458 -0.05593 D9 0.02235 -0.00047 0.00000 0.00598 0.00598 0.02832 D10 3.11071 0.00037 0.00000 -0.00660 -0.00660 3.10411 D11 3.13776 0.00014 0.00000 -0.00216 -0.00216 3.13559 D12 -0.00003 0.00006 0.00000 -0.00157 -0.00157 -0.00160 D13 -0.02378 0.00025 0.00000 -0.00013 -0.00014 -0.02392 D14 3.12161 0.00016 0.00000 0.00046 0.00046 3.12207 D15 -0.00751 0.00044 0.00000 -0.00841 -0.00841 -0.01592 D16 3.13803 0.00032 0.00000 -0.00830 -0.00829 3.12973 D17 -3.09794 -0.00038 0.00000 0.00360 0.00359 -3.09435 D18 0.04760 -0.00050 0.00000 0.00371 0.00370 0.05130 D19 2.77454 0.00043 0.00000 0.01228 0.01229 2.78683 D20 -0.42786 0.00290 0.00000 0.09658 0.09658 -0.33128 D21 -0.41888 0.00125 0.00000 0.00000 0.00000 -0.41888 D22 2.66191 0.00373 0.00000 0.08430 0.08429 2.74620 D23 -0.00663 -0.00017 0.00000 0.00475 0.00475 -0.00189 D24 3.13396 -0.00012 0.00000 0.00342 0.00342 3.13738 D25 3.13089 -0.00004 0.00000 0.00463 0.00462 3.13551 D26 -0.01170 0.00000 0.00000 0.00330 0.00330 -0.00840 D27 0.00541 -0.00006 0.00000 0.00114 0.00114 0.00655 D28 -3.13790 0.00001 0.00000 -0.00141 -0.00140 -3.13930 D29 -3.13519 -0.00011 0.00000 0.00247 0.00247 -3.13271 D30 0.00469 -0.00003 0.00000 -0.00008 -0.00008 0.00461 D31 0.01020 0.00002 0.00000 -0.00346 -0.00346 0.00674 D32 -3.13521 0.00010 0.00000 -0.00406 -0.00406 -3.13927 D33 -3.12968 -0.00006 0.00000 -0.00093 -0.00093 -3.13061 D34 0.00809 0.00003 0.00000 -0.00152 -0.00153 0.00656 Item Value Threshold Converged? Maximum Force 0.003559 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.115175 0.001800 NO RMS Displacement 0.017983 0.001200 NO Predicted change in Energy=-2.957136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036969 -0.458326 0.046815 2 6 0 0.008936 -0.162640 1.531632 3 6 0 1.174281 0.166909 2.260695 4 6 0 1.101150 0.421652 3.638911 5 6 0 -0.116958 0.373500 4.307437 6 6 0 -1.276343 0.069502 3.590608 7 6 0 -1.208467 -0.190204 2.220682 8 1 0 -2.119222 -0.423465 1.674287 9 1 0 -2.236903 0.029897 4.097637 10 1 0 -0.165309 0.567988 5.375101 11 1 0 2.022035 0.660191 4.162547 12 6 0 2.516287 0.176087 1.627777 13 8 0 3.478421 0.773306 2.075761 14 1 0 2.607949 -0.388733 0.677023 15 1 0 0.464659 0.369442 -0.530350 16 1 0 0.629027 -1.352602 -0.183805 17 1 0 -0.976382 -0.632504 -0.326976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514231 0.000000 3 C 2.566254 1.413564 0.000000 4 C 3.848376 2.444372 1.403468 0.000000 5 C 4.343792 2.829910 2.428813 1.390336 0.000000 6 C 3.816000 2.438281 2.789931 2.403917 1.396579 7 C 2.519662 1.399150 2.409692 2.778502 2.421508 8 H 2.701674 2.148823 3.396995 3.865846 3.402601 9 H 4.670975 3.415442 3.876764 3.392123 2.157833 10 H 5.429997 3.916176 3.413926 2.153993 1.086310 11 H 4.704340 3.413405 2.139873 1.085875 2.162979 12 C 3.008145 2.531953 1.483795 2.471350 3.762117 13 O 4.180565 3.634473 2.389765 2.866795 4.250526 14 H 2.648007 2.745240 2.207297 3.420519 4.602828 15 H 1.096010 2.177743 2.886955 4.217888 4.872625 16 H 1.097017 2.177899 2.929470 4.240759 4.869001 17 H 1.094047 2.155470 3.458389 4.599527 4.819590 6 7 8 9 10 6 C 0.000000 7 C 1.395976 0.000000 8 H 2.150755 1.087398 0.000000 9 H 1.086886 2.151530 2.468199 0.000000 10 H 2.160394 3.407843 4.300789 2.492581 0.000000 11 H 3.399313 3.863956 4.951340 4.305814 2.502651 12 C 4.271780 3.789392 4.674352 5.358580 4.624605 13 O 5.039631 4.787094 5.738210 6.107828 4.919813 14 H 4.877159 4.121569 4.831345 5.945455 5.538792 15 H 4.483675 3.268139 3.487918 5.369542 5.942275 16 H 4.460830 3.241775 3.445094 5.334378 5.934734 17 H 3.991272 2.596162 2.314052 4.648106 5.883257 11 12 13 14 15 11 H 0.000000 12 C 2.627489 0.000000 13 O 2.547259 1.217810 0.000000 14 H 3.686790 1.109666 2.016067 0.000000 15 H 4.953104 2.983970 4.004707 2.574154 0.000000 16 H 4.988244 3.029929 4.212382 2.363514 1.764241 17 H 5.551341 4.083334 5.253067 3.730264 1.766878 16 17 16 H 0.000000 17 H 1.765326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4889742 1.5495180 0.9647484 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8529200817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.010745 -0.004879 0.003203 Rot= 0.999998 0.000349 0.000952 0.001558 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.886863278 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049418 0.000024547 -0.000059809 2 6 0.000112898 0.000028887 -0.000067564 3 6 0.000833666 -0.006139280 0.001847659 4 6 -0.000222044 0.003161024 -0.000701279 5 6 -0.000084075 0.000003071 0.000005743 6 6 0.000002035 -0.000011956 -0.000077701 7 6 -0.000063275 0.000020739 0.000204438 8 1 0.000025397 -0.000005960 -0.000031472 9 1 -0.000006841 0.000003683 0.000017022 10 1 0.000008796 -0.000000323 0.000003242 11 1 -0.000034408 0.000017438 0.000025446 12 6 -0.001613439 0.006265972 -0.003212599 13 8 0.001053052 -0.003316134 0.002065334 14 1 -0.000037194 -0.000022217 -0.000085215 15 1 -0.000006922 -0.000028110 0.000027410 16 1 0.000060637 -0.000005255 0.000017683 17 1 0.000021133 0.000003873 0.000021662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265972 RMS 0.001540274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004435487 RMS 0.000662788 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-04 DEPred=-2.96D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.2194D+00 3.9330D-01 Trust test= 9.90D-01 RLast= 1.31D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01320 0.01760 0.01933 0.01954 Eigenvalues --- 0.02176 0.02336 0.02410 0.02595 0.02784 Eigenvalues --- 0.04486 0.06028 0.06429 0.11624 0.12575 Eigenvalues --- 0.13324 0.14091 0.14556 0.15189 0.15624 Eigenvalues --- 0.15865 0.16757 0.20541 0.20809 0.21286 Eigenvalues --- 0.22034 0.23138 0.29642 0.31435 0.31944 Eigenvalues --- 0.32503 0.33117 0.34029 0.34178 0.35197 Eigenvalues --- 0.35226 0.35326 0.35525 0.42390 0.43635 Eigenvalues --- 0.47257 0.48187 0.48696 0.869581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.24815122D-06 EMin= 1.16459574D-03 Quartic linear search produced a step of 0.00848. Iteration 1 RMS(Cart)= 0.00347816 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86148 -0.00001 0.00000 -0.00005 -0.00005 2.86143 R2 2.07116 -0.00004 -0.00000 -0.00002 -0.00002 2.07114 R3 2.07306 0.00003 -0.00000 -0.00001 -0.00001 2.07305 R4 2.06745 -0.00003 0.00000 -0.00009 -0.00009 2.06736 R5 2.67125 -0.00011 0.00001 -0.00005 -0.00004 2.67121 R6 2.64401 0.00009 0.00000 0.00021 0.00021 2.64422 R7 2.65217 -0.00005 0.00001 -0.00008 -0.00007 2.65210 R8 2.80397 0.00000 -0.00001 0.00001 -0.00001 2.80396 R9 2.62735 0.00007 -0.00001 0.00010 0.00009 2.62745 R10 2.05201 -0.00001 -0.00000 -0.00003 -0.00003 2.05198 R11 2.63915 -0.00001 0.00000 -0.00001 -0.00001 2.63915 R12 2.05283 0.00000 -0.00000 0.00000 0.00000 2.05283 R13 2.63801 -0.00007 -0.00000 -0.00021 -0.00021 2.63780 R14 2.05392 0.00001 0.00000 0.00003 0.00003 2.05395 R15 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R16 2.30133 -0.00003 0.00000 -0.00007 -0.00007 2.30126 R17 2.09696 0.00008 -0.00001 0.00028 0.00027 2.09724 A1 1.95640 -0.00001 0.00001 -0.00035 -0.00034 1.95606 A2 1.95553 -0.00004 0.00001 -0.00002 -0.00002 1.95552 A3 1.92726 -0.00000 -0.00001 0.00008 0.00007 1.92733 A4 1.86959 0.00000 0.00001 -0.00018 -0.00018 1.86941 A5 1.87734 0.00001 -0.00001 0.00012 0.00011 1.87745 A6 1.87369 0.00004 -0.00000 0.00038 0.00038 1.87407 A7 2.13649 -0.00003 0.00002 -0.00007 -0.00005 2.13644 A8 2.08883 0.00007 -0.00002 0.00011 0.00009 2.08892 A9 2.05772 -0.00004 0.00000 -0.00004 -0.00004 2.05768 A10 2.10115 0.00007 -0.00001 -0.00003 -0.00004 2.10111 A11 2.12594 -0.00010 0.00002 -0.00043 -0.00042 2.12552 A12 2.05430 0.00010 -0.00001 0.00041 0.00040 2.05470 A13 2.10779 -0.00004 0.00001 -0.00000 0.00001 2.10780 A14 2.05922 0.00006 -0.00002 0.00027 0.00024 2.05946 A15 2.11617 -0.00002 0.00001 -0.00027 -0.00025 2.11592 A16 2.08066 0.00001 -0.00000 0.00007 0.00007 2.08074 A17 2.10062 -0.00001 0.00000 -0.00010 -0.00010 2.10052 A18 2.10190 0.00001 -0.00000 0.00003 0.00003 2.10193 A19 2.09882 -0.00002 0.00000 -0.00011 -0.00011 2.09871 A20 2.09689 -0.00001 0.00000 -0.00003 -0.00003 2.09686 A21 2.08746 0.00002 -0.00000 0.00015 0.00015 2.08761 A22 2.11991 0.00002 0.00000 0.00011 0.00011 2.12002 A23 2.07776 -0.00005 0.00000 -0.00034 -0.00033 2.07743 A24 2.08551 0.00003 -0.00000 0.00023 0.00022 2.08573 A25 2.16600 0.00018 0.00000 0.00082 0.00081 2.16681 A26 2.02309 -0.00009 0.00002 -0.00066 -0.00065 2.02244 A27 2.09386 -0.00001 -0.00001 -0.00016 -0.00017 2.09368 D1 -0.99217 -0.00002 0.00002 -0.00882 -0.00880 -1.00097 D2 2.13066 0.00003 0.00003 -0.00899 -0.00895 2.12171 D3 1.11046 -0.00006 0.00003 -0.00932 -0.00928 1.10118 D4 -2.04989 -0.00000 0.00005 -0.00949 -0.00943 -2.05933 D5 -3.08504 -0.00004 0.00003 -0.00879 -0.00876 -3.09381 D6 0.03779 0.00002 0.00004 -0.00896 -0.00892 0.02887 D7 -3.13171 -0.00049 0.00007 -0.00005 0.00002 -3.13169 D8 -0.05593 0.00071 -0.00004 -0.00093 -0.00097 -0.05690 D9 0.02832 -0.00054 0.00005 0.00012 0.00017 0.02849 D10 3.10411 0.00065 -0.00006 -0.00077 -0.00082 3.10328 D11 3.13559 0.00017 -0.00002 0.00038 0.00036 3.13596 D12 -0.00160 0.00009 -0.00001 0.00041 0.00040 -0.00120 D13 -0.02392 0.00022 -0.00000 0.00022 0.00022 -0.02370 D14 3.12207 0.00014 0.00000 0.00025 0.00026 3.12233 D15 -0.01592 0.00054 -0.00007 -0.00041 -0.00048 -0.01640 D16 3.12973 0.00048 -0.00007 0.00006 -0.00001 3.12972 D17 -3.09435 -0.00060 0.00003 0.00047 0.00050 -3.09384 D18 0.05130 -0.00066 0.00003 0.00094 0.00097 0.05228 D19 2.78683 0.00327 0.00010 0.00088 0.00098 2.78781 D20 -0.33128 -0.00055 0.00082 0.00087 0.00169 -0.32959 D21 -0.41888 0.00444 0.00000 0.00000 -0.00000 -0.41888 D22 2.74620 0.00061 0.00071 -0.00001 0.00071 2.74691 D23 -0.00189 -0.00021 0.00004 0.00035 0.00039 -0.00149 D24 3.13738 -0.00014 0.00003 0.00022 0.00025 3.13763 D25 3.13551 -0.00014 0.00004 -0.00013 -0.00009 3.13542 D26 -0.00840 -0.00007 0.00003 -0.00026 -0.00023 -0.00864 D27 0.00655 -0.00011 0.00001 -0.00001 -0.00000 0.00655 D28 -3.13930 0.00003 -0.00001 -0.00016 -0.00017 -3.13947 D29 -3.13271 -0.00018 0.00002 0.00012 0.00014 -3.13257 D30 0.00461 -0.00003 -0.00000 -0.00003 -0.00003 0.00459 D31 0.00674 0.00010 -0.00003 -0.00028 -0.00031 0.00643 D32 -3.13927 0.00019 -0.00003 -0.00031 -0.00035 -3.13962 D33 -3.13061 -0.00004 -0.00001 -0.00013 -0.00014 -3.13075 D34 0.00656 0.00004 -0.00001 -0.00017 -0.00018 0.00638 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015078 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-6.410473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037200 -0.457808 0.046879 2 6 0 0.009020 -0.162353 1.531713 3 6 0 1.174352 0.166824 2.260923 4 6 0 1.101096 0.421336 3.639137 5 6 0 -0.117227 0.373874 4.307426 6 6 0 -1.276654 0.070345 3.590471 7 6 0 -1.208550 -0.189562 2.220708 8 1 0 -2.119102 -0.422804 1.673970 9 1 0 -2.237285 0.031154 4.097430 10 1 0 -0.165592 0.568427 5.375079 11 1 0 2.021815 0.659607 4.163153 12 6 0 2.516310 0.174451 1.627894 13 8 0 3.479745 0.770051 2.075138 14 1 0 2.606327 -0.389979 0.676581 15 1 0 0.457044 0.373706 -0.530639 16 1 0 0.636801 -1.346788 -0.184703 17 1 0 -0.975169 -0.640483 -0.325378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514206 0.000000 3 C 2.566179 1.413543 0.000000 4 C 3.848258 2.444291 1.403430 0.000000 5 C 4.343709 2.829852 2.428830 1.390386 0.000000 6 C 3.816046 2.438358 2.790060 2.404008 1.396576 7 C 2.519799 1.399261 2.409741 2.778417 2.421330 8 H 2.701535 2.148715 3.396913 3.865763 3.402541 9 H 4.671116 3.415587 3.876909 3.392206 2.157823 10 H 5.429917 3.916120 3.413898 2.153980 1.086312 11 H 4.704362 3.413421 2.139978 1.085859 2.162859 12 C 3.007548 2.531638 1.483791 2.471615 3.762337 13 O 4.180022 3.634642 2.390238 2.868043 4.251855 14 H 2.646042 2.743914 2.206971 3.420627 4.602635 15 H 1.095998 2.177471 2.889663 4.219491 4.872028 16 H 1.097012 2.177861 2.925931 4.238347 4.869133 17 H 1.094000 2.155463 3.458488 4.599534 4.819528 6 7 8 9 10 6 C 0.000000 7 C 1.395865 0.000000 8 H 2.150788 1.087395 0.000000 9 H 1.086901 2.151532 2.468441 0.000000 10 H 2.160409 3.407692 4.300807 2.492581 0.000000 11 H 3.399278 3.863863 4.951246 4.305718 2.502365 12 C 4.271899 3.789264 4.673958 5.358713 4.624847 13 O 5.040749 4.787710 5.738548 6.109015 4.921255 14 H 4.876493 4.120411 4.829652 5.944756 5.538769 15 H 4.481214 3.265178 3.482996 5.366169 5.941641 16 H 4.463352 3.245073 3.450133 5.338141 5.934902 17 H 3.991245 2.596219 2.313733 4.648145 5.883204 11 12 13 14 15 11 H 0.000000 12 C 2.628201 0.000000 13 O 2.549032 1.217774 0.000000 14 H 3.687745 1.109811 2.016057 0.000000 15 H 4.955999 2.989907 4.010472 2.580700 0.000000 16 H 4.984750 3.021959 4.203596 2.352940 1.764111 17 H 5.551491 4.082868 5.253412 3.727437 1.766903 16 17 16 H 0.000000 17 H 1.765532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4895856 1.5490990 0.9646493 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8483902550 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.18D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000301 0.000129 -0.000097 Rot= 1.000000 0.000003 0.000023 0.000299 Ang= 0.03 deg. 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) = -384.886863863 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016194 -0.000018985 -0.000012994 2 6 0.000029065 0.000020837 0.000000371 3 6 0.000891648 -0.006185406 0.001861233 4 6 -0.000274262 0.003218822 -0.000648797 5 6 -0.000030170 0.000007762 0.000007398 6 6 0.000008957 -0.000000169 -0.000011406 7 6 -0.000011395 0.000007165 0.000034644 8 1 0.000007762 -0.000003250 -0.000010657 9 1 0.000000311 -0.000001226 0.000004773 10 1 0.000004621 -0.000000492 0.000002109 11 1 -0.000003240 0.000000064 0.000014538 12 6 -0.001629140 0.006243220 -0.003413877 13 8 0.001015731 -0.003293678 0.002165310 14 1 -0.000005205 0.000000860 0.000002270 15 1 0.000007655 0.000000998 0.000001289 16 1 0.000000402 0.000002668 -0.000002779 17 1 0.000003454 0.000000810 0.000006576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243220 RMS 0.001554474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004469056 RMS 0.000666646 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 57 out of 61 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 DE= -5.86D-07 DEPred=-6.41D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 2.24D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00122 0.01371 0.01718 0.01928 0.01962 Eigenvalues --- 0.02175 0.02333 0.02411 0.02588 0.02783 Eigenvalues --- 0.04469 0.06024 0.06405 0.11613 0.12470 Eigenvalues --- 0.13273 0.14088 0.14301 0.15183 0.15612 Eigenvalues --- 0.15906 0.17491 0.20576 0.20705 0.21828 Eigenvalues --- 0.22121 0.23120 0.29770 0.31458 0.32131 Eigenvalues --- 0.32506 0.33108 0.34027 0.34187 0.35198 Eigenvalues --- 0.35221 0.35336 0.35544 0.42390 0.43633 Eigenvalues --- 0.47229 0.47489 0.48609 0.869291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.55251443D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92366 0.07634 Iteration 1 RMS(Cart)= 0.00038374 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86143 0.00001 0.00000 0.00003 0.00004 2.86147 R2 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R3 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 R4 2.06736 -0.00001 0.00001 -0.00002 -0.00002 2.06734 R5 2.67121 -0.00003 0.00000 -0.00008 -0.00008 2.67113 R6 2.64422 0.00001 -0.00002 0.00006 0.00004 2.64427 R7 2.65210 -0.00002 0.00001 -0.00002 -0.00002 2.65208 R8 2.80396 -0.00001 0.00000 -0.00001 -0.00001 2.80395 R9 2.62745 0.00002 -0.00001 0.00005 0.00004 2.62749 R10 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R11 2.63915 0.00000 0.00000 -0.00003 -0.00002 2.63912 R12 2.05283 0.00000 -0.00000 0.00000 0.00000 2.05284 R13 2.63780 0.00001 0.00002 -0.00005 -0.00004 2.63777 R14 2.05395 0.00000 -0.00000 0.00001 0.00001 2.05395 R15 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R16 2.30126 -0.00001 0.00001 -0.00002 -0.00002 2.30124 R17 2.09724 -0.00000 -0.00002 0.00002 -0.00001 2.09723 A1 1.95606 -0.00000 0.00003 -0.00002 0.00000 1.95606 A2 1.95552 0.00001 0.00000 -0.00003 -0.00003 1.95549 A3 1.92733 -0.00001 -0.00001 -0.00002 -0.00003 1.92730 A4 1.86941 -0.00000 0.00001 -0.00003 -0.00002 1.86939 A5 1.87745 0.00001 -0.00001 0.00006 0.00005 1.87750 A6 1.87407 0.00000 -0.00003 0.00006 0.00003 1.87410 A7 2.13644 0.00004 0.00000 0.00006 0.00006 2.13650 A8 2.08892 0.00000 -0.00001 -0.00002 -0.00003 2.08889 A9 2.05768 -0.00004 0.00000 -0.00003 -0.00003 2.05765 A10 2.10111 0.00007 0.00000 0.00001 0.00001 2.10112 A11 2.12552 0.00003 0.00003 0.00012 0.00016 2.12568 A12 2.05470 -0.00003 -0.00003 -0.00013 -0.00016 2.05454 A13 2.10780 -0.00003 -0.00000 0.00001 0.00001 2.10781 A14 2.05946 0.00003 -0.00002 0.00012 0.00010 2.05956 A15 2.11592 0.00000 0.00002 -0.00013 -0.00011 2.11581 A16 2.08074 -0.00001 -0.00001 -0.00001 -0.00001 2.08072 A17 2.10052 -0.00000 0.00001 -0.00005 -0.00005 2.10047 A18 2.10193 0.00001 -0.00000 0.00006 0.00006 2.10199 A19 2.09871 0.00001 0.00001 -0.00003 -0.00002 2.09868 A20 2.09686 -0.00001 0.00000 -0.00003 -0.00002 2.09684 A21 2.08761 0.00000 -0.00001 0.00006 0.00005 2.08765 A22 2.12002 0.00001 -0.00001 0.00005 0.00004 2.12006 A23 2.07743 -0.00002 0.00003 -0.00016 -0.00013 2.07729 A24 2.08573 0.00001 -0.00002 0.00011 0.00009 2.08582 A25 2.16681 0.00000 -0.00006 -0.00006 -0.00013 2.16668 A26 2.02244 0.00003 0.00005 -0.00001 0.00004 2.02247 A27 2.09368 0.00004 0.00001 0.00008 0.00009 2.09377 D1 -1.00097 -0.00002 0.00067 -0.00009 0.00058 -1.00039 D2 2.12171 0.00002 0.00068 0.00015 0.00084 2.12255 D3 1.10118 -0.00002 0.00071 -0.00017 0.00054 1.10171 D4 -2.05933 0.00002 0.00072 0.00007 0.00079 -2.05853 D5 -3.09381 -0.00002 0.00067 -0.00013 0.00054 -3.09327 D6 0.02887 0.00002 0.00068 0.00011 0.00079 0.02967 D7 -3.13169 -0.00050 -0.00000 0.00036 0.00036 -3.13133 D8 -0.05690 0.00072 0.00007 0.00046 0.00053 -0.05637 D9 0.02849 -0.00054 -0.00001 0.00012 0.00011 0.02860 D10 3.10328 0.00067 0.00006 0.00021 0.00028 3.10356 D11 3.13596 0.00017 -0.00003 -0.00021 -0.00024 3.13572 D12 -0.00120 0.00010 -0.00003 -0.00014 -0.00017 -0.00137 D13 -0.02370 0.00021 -0.00002 0.00002 0.00001 -0.02369 D14 3.12233 0.00014 -0.00002 0.00009 0.00008 3.12240 D15 -0.01640 0.00055 0.00004 -0.00021 -0.00018 -0.01658 D16 3.12972 0.00047 0.00000 -0.00007 -0.00007 3.12965 D17 -3.09384 -0.00062 -0.00004 -0.00031 -0.00035 -3.09420 D18 0.05228 -0.00069 -0.00007 -0.00017 -0.00024 0.05203 D19 2.78781 0.00328 -0.00008 -0.00009 -0.00017 2.78764 D20 -0.32959 -0.00059 -0.00013 0.00006 -0.00007 -0.32966 D21 -0.41888 0.00447 0.00000 0.00000 0.00000 -0.41888 D22 2.74691 0.00059 -0.00005 0.00016 0.00010 2.74701 D23 -0.00149 -0.00022 -0.00003 0.00016 0.00013 -0.00137 D24 3.13763 -0.00015 -0.00002 0.00003 0.00001 3.13764 D25 3.13542 -0.00014 0.00001 0.00001 0.00001 3.13544 D26 -0.00864 -0.00007 0.00002 -0.00012 -0.00010 -0.00874 D27 0.00655 -0.00011 0.00000 -0.00001 -0.00001 0.00654 D28 -3.13947 0.00004 0.00001 -0.00009 -0.00007 -3.13955 D29 -3.13257 -0.00018 -0.00001 0.00012 0.00010 -3.13247 D30 0.00459 -0.00003 0.00000 0.00004 0.00004 0.00463 D31 0.00643 0.00011 0.00002 -0.00008 -0.00006 0.00638 D32 -3.13962 0.00019 0.00003 -0.00015 -0.00013 -3.13974 D33 -3.13075 -0.00004 0.00001 -0.00000 0.00001 -3.13074 D34 0.00638 0.00004 0.00001 -0.00007 -0.00006 0.00632 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.990834D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,15) 1.096 -DE/DX = 0.0 ! ! R3 R(1,16) 1.097 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4135 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3993 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4838 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2178 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1098 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0741 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0428 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.428 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1094 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5699 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3763 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.4093 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6861 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8961 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3848 -DE/DX = 0.0001 ! ! A11 A(2,3,12) 121.7835 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7258 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7679 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.9983 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.2333 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2173 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3509 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4316 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.247 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1413 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6111 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4682 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0277 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5036 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1491 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.8771 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9593 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -57.3515 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.5649 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 63.0928 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -117.9908 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -177.2622 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.6542 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4325 -DE/DX = -0.0005 ! ! D8 D(1,2,3,12) -3.26 -DE/DX = 0.0007 ! ! D9 D(7,2,3,4) 1.6326 -DE/DX = -0.0005 ! ! D10 D(7,2,3,12) 177.8051 -DE/DX = 0.0007 ! ! D11 D(1,2,7,6) 179.677 -DE/DX = 0.0002 ! ! D12 D(1,2,7,8) -0.0687 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.3581 -DE/DX = 0.0002 ! ! D14 D(3,2,7,8) 178.8962 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.9396 -DE/DX = 0.0006 ! ! D16 D(2,3,4,11) 179.3199 -DE/DX = 0.0005 ! ! D17 D(12,3,4,5) -177.2642 -DE/DX = -0.0006 ! ! D18 D(12,3,4,11) 2.9952 -DE/DX = -0.0007 ! ! D19 D(2,3,12,13) 159.7299 -DE/DX = 0.0033 ! ! D20 D(2,3,12,14) -18.8839 -DE/DX = -0.0006 ! ! D21 D(4,3,12,13) -24.0 -DE/DX = 0.0045 ! ! D22 D(4,3,12,14) 157.3862 -DE/DX = 0.0006 ! ! D23 D(3,4,5,6) -0.0855 -DE/DX = -0.0002 ! ! D24 D(3,4,5,10) 179.773 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.6465 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.4949 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.3752 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.8786 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.4832 -DE/DX = -0.0002 ! ! D30 D(10,5,6,9) 0.2629 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.3687 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.8868 -DE/DX = 0.0002 ! ! D33 D(9,6,7,2) -179.3789 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.3657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00893026 RMS(Int)= 0.00772077 Iteration 2 RMS(Cart)= 0.00021266 RMS(Int)= 0.00771828 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00771828 Iteration 1 RMS(Cart)= 0.00376329 RMS(Int)= 0.00327120 Iteration 2 RMS(Cart)= 0.00159268 RMS(Int)= 0.00364866 Iteration 3 RMS(Cart)= 0.00067480 RMS(Int)= 0.00399981 Iteration 4 RMS(Cart)= 0.00028605 RMS(Int)= 0.00417387 Iteration 5 RMS(Cart)= 0.00012128 RMS(Int)= 0.00425153 Iteration 6 RMS(Cart)= 0.00005143 RMS(Int)= 0.00428511 Iteration 7 RMS(Cart)= 0.00002181 RMS(Int)= 0.00429946 Iteration 8 RMS(Cart)= 0.00000925 RMS(Int)= 0.00430556 Iteration 9 RMS(Cart)= 0.00000392 RMS(Int)= 0.00430816 Iteration 10 RMS(Cart)= 0.00000166 RMS(Int)= 0.00430926 Iteration 11 RMS(Cart)= 0.00000071 RMS(Int)= 0.00430972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034300 -0.458222 0.045213 2 6 0 0.007995 -0.165524 1.530648 3 6 0 1.173772 0.162330 2.259380 4 6 0 1.101244 0.427857 3.635409 5 6 0 -0.115977 0.377767 4.305576 6 6 0 -1.275127 0.066492 3.591242 7 6 0 -1.208390 -0.195372 2.221667 8 1 0 -2.119254 -0.430641 1.676319 9 1 0 -2.234977 0.025920 4.099578 10 1 0 -0.163904 0.577651 5.372267 11 1 0 2.021317 0.674963 4.156477 12 6 0 2.512574 0.192229 1.620334 13 8 0 3.491812 0.724787 2.111118 14 1 0 2.606218 -0.367613 0.666665 15 1 0 0.453502 0.374329 -0.531282 16 1 0 0.633570 -1.346803 -0.188746 17 1 0 -0.978547 -0.640149 -0.326082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514226 0.000000 3 C 2.566323 1.413356 0.000000 4 C 3.848767 2.444854 1.403290 0.000000 5 C 4.344208 2.830328 2.428330 1.390417 0.000000 6 C 3.816312 2.438499 2.789292 2.404096 1.396708 7 C 2.519983 1.399282 2.409164 2.778758 2.421680 8 H 2.701677 2.148649 3.396409 3.866091 3.402886 9 H 4.671389 3.415694 3.876146 3.392252 2.157867 10 H 5.430452 3.916617 3.413493 2.154000 1.086315 11 H 4.704767 3.413922 2.140118 1.085867 2.163003 12 C 3.007646 2.531590 1.483800 2.471416 3.762210 13 O 4.197841 3.642332 2.389906 2.850692 4.237005 14 H 2.647485 2.745555 2.206690 3.422157 4.605172 15 H 1.096001 2.177493 2.889900 4.217078 4.870268 16 H 1.097014 2.177862 2.926195 4.241733 4.871846 17 H 1.093991 2.155454 3.458477 4.599955 4.820004 6 7 8 9 10 6 C 0.000000 7 C 1.395981 0.000000 8 H 2.150958 1.087395 0.000000 9 H 1.086905 2.151604 2.468607 0.000000 10 H 2.160591 3.408049 4.301171 2.492686 0.000000 11 H 3.399452 3.864193 4.951552 4.305872 2.502560 12 C 4.271647 3.789118 4.673856 5.358502 4.624833 13 O 5.034663 4.790701 5.745270 6.102336 4.901123 14 H 4.879184 4.122976 4.832542 5.947850 5.541641 15 H 4.480862 3.265757 3.484329 5.366020 5.939227 16 H 4.464172 3.244796 3.449038 5.338787 5.938379 17 H 3.991582 2.596474 2.314026 4.648519 5.883695 11 12 13 14 15 11 H 0.000000 12 C 2.628001 0.000000 13 O 2.519590 1.217947 0.000000 14 H 3.688883 1.109809 2.015951 0.000000 15 H 4.952122 2.983688 4.041835 2.572886 0.000000 16 H 4.989423 3.028538 4.213123 2.362601 1.764100 17 H 5.551761 4.082808 5.271348 3.729660 1.766928 16 17 16 H 0.000000 17 H 1.765543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4845524 1.5529112 0.9640674 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8867098631 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.010615 0.001291 0.002176 Rot= 0.999997 -0.000429 0.001132 0.002205 Ang= -0.29 deg. 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) = -384.887288257 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008771 -0.000076893 -0.000010247 2 6 -0.000091348 -0.000119512 0.000205006 3 6 0.000376900 -0.001391299 -0.000351384 4 6 -0.000505962 0.002378047 -0.000166283 5 6 0.000118372 -0.000127115 -0.000122215 6 6 -0.000009549 0.000073375 -0.000143061 7 6 -0.000078816 -0.000274057 0.000097221 8 1 -0.000013021 -0.000048600 0.000032379 9 1 -0.000013578 0.000007085 -0.000010010 10 1 -0.000013267 0.000018456 -0.000003983 11 1 0.000000866 -0.000120680 -0.000137005 12 6 0.000998289 -0.003269979 0.002549838 13 8 0.000056776 -0.000004797 -0.000220461 14 1 -0.000799788 0.002926101 -0.001738083 15 1 -0.000016489 -0.000008063 -0.000003734 16 1 -0.000016036 0.000025194 0.000008962 17 1 -0.000002119 0.000012736 0.000013059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269979 RMS 0.000873101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581809 RMS 0.000546467 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00122 0.01368 0.01717 0.01928 0.01961 Eigenvalues --- 0.02174 0.02333 0.02411 0.02587 0.02784 Eigenvalues --- 0.04472 0.06024 0.06405 0.11613 0.12469 Eigenvalues --- 0.13273 0.14086 0.14302 0.15186 0.15611 Eigenvalues --- 0.15906 0.17476 0.20576 0.20706 0.21828 Eigenvalues --- 0.22116 0.23118 0.29769 0.31459 0.32133 Eigenvalues --- 0.32506 0.33109 0.34027 0.34187 0.35198 Eigenvalues --- 0.35221 0.35336 0.35544 0.42392 0.43634 Eigenvalues --- 0.47229 0.47489 0.48610 0.869291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76129858D-04 EMin= 1.22271645D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01825749 RMS(Int)= 0.00078657 Iteration 2 RMS(Cart)= 0.00074754 RMS(Int)= 0.00020087 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00020087 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 0.00000 0.00000 0.00062 0.00062 2.86209 R2 2.07114 -0.00001 0.00000 -0.00006 -0.00006 2.07108 R3 2.07306 -0.00003 0.00000 -0.00028 -0.00028 2.07278 R4 2.06734 -0.00000 0.00000 -0.00012 -0.00012 2.06722 R5 2.67086 0.00017 0.00000 0.00049 0.00049 2.67134 R6 2.64426 0.00004 0.00000 0.00068 0.00068 2.64494 R7 2.65183 0.00004 0.00000 0.00074 0.00074 2.65258 R8 2.80398 -0.00003 0.00000 -0.00140 -0.00140 2.80258 R9 2.62751 -0.00010 0.00000 -0.00064 -0.00064 2.62687 R10 2.05199 -0.00009 0.00000 -0.00011 -0.00011 2.05188 R11 2.63940 0.00002 0.00000 0.00015 0.00015 2.63954 R12 2.05284 0.00000 0.00000 0.00003 0.00003 2.05286 R13 2.63802 -0.00017 0.00000 -0.00084 -0.00084 2.63718 R14 2.05395 0.00001 0.00000 0.00008 0.00008 2.05404 R15 2.05488 0.00001 0.00000 -0.00003 -0.00003 2.05485 R16 2.30159 -0.00005 0.00000 0.00030 0.00030 2.30188 R17 2.09723 -0.00005 0.00000 -0.00077 -0.00077 2.09646 A1 1.95606 0.00002 0.00000 0.00045 0.00045 1.95651 A2 1.95549 0.00000 0.00000 0.00035 0.00035 1.95584 A3 1.92730 -0.00003 0.00000 -0.00110 -0.00110 1.92621 A4 1.86939 0.00000 0.00000 0.00032 0.00032 1.86971 A5 1.87750 -0.00000 0.00000 -0.00025 -0.00025 1.87725 A6 1.87410 0.00001 0.00000 0.00024 0.00024 1.87434 A7 2.13686 0.00001 0.00000 0.00254 0.00254 2.13940 A8 2.08912 -0.00014 0.00000 -0.00251 -0.00251 2.08661 A9 2.05708 0.00013 0.00000 0.00002 0.00002 2.05710 A10 2.10232 -0.00019 0.00000 -0.00133 -0.00134 2.10098 A11 2.12567 0.00013 0.00000 0.00132 0.00130 2.12698 A12 2.05458 0.00007 0.00000 -0.00035 -0.00037 2.05422 A13 2.10721 0.00003 0.00000 0.00120 0.00120 2.10841 A14 2.05987 -0.00015 0.00000 -0.00167 -0.00166 2.05821 A15 2.11610 0.00012 0.00000 0.00046 0.00046 2.11656 A16 2.08066 0.00008 0.00000 -0.00027 -0.00028 2.08038 A17 2.10050 -0.00003 0.00000 0.00014 0.00014 2.10064 A18 2.10203 -0.00005 0.00000 0.00013 0.00013 2.10216 A19 2.09890 0.00000 0.00000 -0.00023 -0.00023 2.09867 A20 2.09673 0.00001 0.00000 -0.00001 -0.00001 2.09673 A21 2.08755 -0.00001 0.00000 0.00023 0.00023 2.08778 A22 2.12005 -0.00006 0.00000 0.00060 0.00060 2.12065 A23 2.07729 0.00006 0.00000 -0.00086 -0.00086 2.07644 A24 2.08584 -0.00000 0.00000 0.00026 0.00026 2.08609 A25 2.16603 0.00030 0.00000 0.00232 0.00129 2.16732 A26 2.02201 0.00007 0.00000 0.00200 0.00098 2.02299 A27 2.09324 -0.00018 0.00000 0.00052 -0.00051 2.09273 D1 -1.00085 -0.00006 0.00000 -0.00603 -0.00603 -1.00688 D2 2.12301 0.00004 0.00000 -0.00229 -0.00229 2.12072 D3 1.10125 -0.00005 0.00000 -0.00505 -0.00505 1.09620 D4 -2.05807 0.00006 0.00000 -0.00132 -0.00132 -2.05939 D5 -3.09374 -0.00005 0.00000 -0.00526 -0.00526 -3.09900 D6 0.03013 0.00006 0.00000 -0.00152 -0.00152 0.02860 D7 3.14006 -0.00025 0.00000 0.00938 0.00938 -3.13374 D8 -0.03975 0.00033 0.00000 -0.00180 -0.00180 -0.04155 D9 0.01589 -0.00036 0.00000 0.00573 0.00573 0.02162 D10 3.11927 0.00022 0.00000 -0.00545 -0.00546 3.11381 D11 3.13984 0.00010 0.00000 -0.00281 -0.00281 3.13703 D12 0.00092 0.00003 0.00000 -0.00202 -0.00202 -0.00110 D13 -0.01868 0.00020 0.00000 0.00079 0.00078 -0.01790 D14 3.12559 0.00014 0.00000 0.00157 0.00157 3.12716 D15 -0.00353 0.00032 0.00000 -0.00908 -0.00908 -0.01261 D16 3.14081 0.00021 0.00000 -0.00799 -0.00798 3.13283 D17 -3.10844 -0.00024 0.00000 0.00162 0.00161 -3.10682 D18 0.03591 -0.00035 0.00000 0.00271 0.00271 0.03862 D19 2.86464 -0.00036 0.00000 0.01091 0.01092 2.87556 D20 -0.34351 0.00302 0.00000 0.09537 0.09537 -0.24814 D21 -0.31416 0.00020 0.00000 0.00000 0.00000 -0.31416 D22 2.76087 0.00358 0.00000 0.08446 0.08445 2.84532 D23 -0.00655 -0.00011 0.00000 0.00566 0.00566 -0.00090 D24 3.13413 -0.00008 0.00000 0.00377 0.00377 3.13791 D25 3.13219 -0.00000 0.00000 0.00452 0.00452 3.13672 D26 -0.01030 0.00003 0.00000 0.00264 0.00264 -0.00766 D27 0.00393 -0.00004 0.00000 0.00090 0.00090 0.00483 D28 -3.13865 0.00000 0.00000 -0.00189 -0.00188 -3.14053 D29 -3.13676 -0.00007 0.00000 0.00278 0.00278 -3.13398 D30 0.00385 -0.00002 0.00000 -0.00000 -0.00000 0.00385 D31 0.00901 -0.00001 0.00000 -0.00415 -0.00415 0.00486 D32 -3.13527 0.00006 0.00000 -0.00494 -0.00494 -3.14021 D33 -3.13160 -0.00005 0.00000 -0.00138 -0.00138 -3.13298 D34 0.00730 0.00001 0.00000 -0.00217 -0.00217 0.00513 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.122204 0.001800 NO RMS Displacement 0.018274 0.001200 NO Predicted change in Energy=-2.931917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035443 -0.466735 0.047408 2 6 0 0.010616 -0.165943 1.531584 3 6 0 1.176068 0.161725 2.261418 4 6 0 1.101188 0.423092 3.638519 5 6 0 -0.117346 0.379766 4.306063 6 6 0 -1.276292 0.072610 3.589465 7 6 0 -1.207090 -0.192720 2.221133 8 1 0 -2.116818 -0.429291 1.674490 9 1 0 -2.237299 0.035540 4.095973 10 1 0 -0.166476 0.579921 5.372663 11 1 0 2.022114 0.662676 4.161466 12 6 0 2.516785 0.182328 1.627760 13 8 0 3.499729 0.704289 2.122895 14 1 0 2.590218 -0.302945 0.632829 15 1 0 0.452004 0.363259 -0.534601 16 1 0 0.635285 -1.355727 -0.182802 17 1 0 -0.978000 -0.651847 -0.320482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514553 0.000000 3 C 2.568624 1.413614 0.000000 4 C 3.850153 2.444480 1.403683 0.000000 5 C 4.344657 2.830531 2.429205 1.390078 0.000000 6 C 3.815457 2.438834 2.790290 2.403675 1.396786 7 C 2.518740 1.399643 2.409709 2.777832 2.421201 8 H 2.698337 2.148429 3.396599 3.865168 3.402592 9 H 4.669959 3.416110 3.877189 3.391896 2.157969 10 H 5.430893 3.916830 3.414257 2.153792 1.086329 11 H 4.706156 3.413065 2.139375 1.085808 2.162923 12 C 3.012617 2.532080 1.483061 2.470837 3.761773 13 O 4.204785 3.644292 2.390180 2.851173 4.237307 14 H 2.626104 2.735119 2.206363 3.431984 4.614070 15 H 1.095969 2.178073 2.895273 4.223736 4.874060 16 H 1.096866 2.178283 2.927339 4.240725 4.871169 17 H 1.093927 2.154904 3.459497 4.599152 4.817662 6 7 8 9 10 6 C 0.000000 7 C 1.395537 0.000000 8 H 2.150702 1.087377 0.000000 9 H 1.086950 2.151386 2.468636 0.000000 10 H 2.160752 3.407637 4.301026 2.492909 0.000000 11 H 3.399241 3.863204 4.950575 4.305832 2.502752 12 C 4.271740 3.789459 4.674028 5.358633 4.624096 13 O 5.035893 4.792538 5.747318 6.103585 4.900767 14 H 4.881868 4.117572 4.822573 5.950871 5.553812 15 H 4.481005 3.264319 3.479521 5.364883 5.943503 16 H 4.463661 3.244354 3.447012 5.338097 5.937401 17 H 3.987669 2.592891 2.307889 4.643642 5.881132 11 12 13 14 15 11 H 0.000000 12 C 2.625852 0.000000 13 O 2.518104 1.218105 0.000000 14 H 3.702221 1.109401 2.015447 0.000000 15 H 4.960639 2.995307 4.057981 2.525604 0.000000 16 H 4.986973 3.030477 4.214847 2.365452 1.764161 17 H 5.551262 4.087178 5.278186 3.709813 1.766691 16 17 16 H 0.000000 17 H 1.765529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4830248 1.5527641 0.9633704 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8587903076 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.009641 -0.004958 0.002542 Rot= 0.999998 0.000355 0.000854 0.001775 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.887577618 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101382 0.000041948 0.000116064 2 6 -0.000170446 -0.000079832 0.000064316 3 6 0.000762525 -0.004622128 0.001389132 4 6 -0.000355346 0.002496393 -0.000346485 5 6 0.000122721 -0.000050320 -0.000038414 6 6 -0.000033889 0.000005776 0.000106440 7 6 0.000071912 -0.000042789 -0.000258391 8 1 -0.000044064 0.000014842 0.000055011 9 1 0.000004266 0.000003251 -0.000031170 10 1 -0.000020927 0.000012727 -0.000013941 11 1 0.000014577 -0.000011461 -0.000050280 12 6 -0.001104855 0.004847874 -0.002305387 13 8 0.000685673 -0.002650015 0.001385215 14 1 0.000009639 0.000024566 -0.000011575 15 1 -0.000021091 0.000016449 -0.000029000 16 1 -0.000004253 -0.000001450 0.000004624 17 1 -0.000017823 -0.000005831 -0.000036159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847874 RMS 0.001171448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003359770 RMS 0.000502679 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.93D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.2194D+00 3.9041D-01 Trust test= 9.87D-01 RLast= 1.30D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.01365 0.01727 0.01929 0.01963 Eigenvalues --- 0.02174 0.02338 0.02411 0.02589 0.02784 Eigenvalues --- 0.04490 0.06027 0.06403 0.11613 0.12470 Eigenvalues --- 0.13274 0.14088 0.14299 0.15185 0.15612 Eigenvalues --- 0.15906 0.17483 0.20574 0.20705 0.21822 Eigenvalues --- 0.22124 0.23125 0.29768 0.31455 0.32133 Eigenvalues --- 0.32506 0.33108 0.34027 0.34187 0.35198 Eigenvalues --- 0.35221 0.35336 0.35543 0.42390 0.43644 Eigenvalues --- 0.47227 0.47492 0.48608 0.869291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.40515675D-07 EMin= 1.22250974D-03 Quartic linear search produced a step of 0.00578. Iteration 1 RMS(Cart)= 0.00166778 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86209 -0.00006 0.00000 -0.00021 -0.00021 2.86188 R2 2.07108 0.00002 -0.00000 0.00009 0.00009 2.07117 R3 2.07278 -0.00000 -0.00000 -0.00005 -0.00005 2.07272 R4 2.06722 0.00003 -0.00000 0.00011 0.00010 2.06733 R5 2.67134 0.00004 0.00000 0.00026 0.00026 2.67161 R6 2.64494 -0.00011 0.00000 -0.00033 -0.00033 2.64461 R7 2.65258 0.00001 0.00000 0.00001 0.00001 2.65259 R8 2.80258 0.00006 -0.00001 0.00016 0.00015 2.80273 R9 2.62687 -0.00007 -0.00000 -0.00014 -0.00015 2.62672 R10 2.05188 -0.00001 -0.00000 -0.00004 -0.00004 2.05184 R11 2.63954 0.00007 0.00000 0.00007 0.00007 2.63961 R12 2.05286 -0.00001 0.00000 -0.00002 -0.00002 2.05284 R13 2.63718 0.00010 -0.00000 0.00030 0.00030 2.63748 R14 2.05404 -0.00002 0.00000 -0.00006 -0.00006 2.05398 R15 2.05485 0.00001 -0.00000 0.00001 0.00001 2.05485 R16 2.30188 -0.00002 0.00000 -0.00000 0.00000 2.30188 R17 2.09646 0.00000 -0.00000 -0.00004 -0.00004 2.09642 A1 1.95651 0.00002 0.00000 0.00004 0.00004 1.95655 A2 1.95584 -0.00001 0.00000 0.00018 0.00018 1.95602 A3 1.92621 0.00003 -0.00001 0.00017 0.00017 1.92638 A4 1.86971 0.00000 0.00000 0.00002 0.00002 1.86973 A5 1.87725 -0.00003 -0.00000 -0.00030 -0.00030 1.87695 A6 1.87434 -0.00001 0.00000 -0.00015 -0.00015 1.87419 A7 2.13940 -0.00012 0.00001 -0.00051 -0.00049 2.13891 A8 2.08661 0.00007 -0.00001 0.00026 0.00024 2.08685 A9 2.05710 0.00005 0.00000 0.00024 0.00024 2.05733 A10 2.10098 0.00004 -0.00001 0.00001 0.00001 2.10099 A11 2.12698 -0.00010 0.00001 -0.00039 -0.00038 2.12660 A12 2.05422 0.00009 -0.00000 0.00034 0.00034 2.05455 A13 2.10841 -0.00006 0.00001 -0.00016 -0.00015 2.10825 A14 2.05821 -0.00003 -0.00001 -0.00028 -0.00029 2.05791 A15 2.11656 0.00008 0.00000 0.00045 0.00045 2.11701 A16 2.08038 0.00002 -0.00000 0.00010 0.00010 2.08048 A17 2.10064 0.00001 0.00000 0.00015 0.00015 2.10079 A18 2.10216 -0.00003 0.00000 -0.00025 -0.00025 2.10191 A19 2.09867 0.00003 -0.00000 0.00013 0.00013 2.09880 A20 2.09673 0.00001 -0.00000 0.00011 0.00011 2.09683 A21 2.08778 -0.00004 0.00000 -0.00024 -0.00024 2.08754 A22 2.12065 -0.00008 0.00000 -0.00033 -0.00032 2.12032 A23 2.07644 0.00011 -0.00000 0.00077 0.00076 2.07720 A24 2.08609 -0.00004 0.00000 -0.00044 -0.00044 2.08566 A25 2.16732 0.00001 0.00001 -0.00001 -0.00000 2.16732 A26 2.02299 0.00003 0.00001 0.00012 0.00012 2.02311 A27 2.09273 0.00000 -0.00000 -0.00011 -0.00012 2.09261 D1 -1.00688 -0.00002 -0.00003 -0.00350 -0.00354 -1.01042 D2 2.12072 -0.00000 -0.00001 -0.00439 -0.00440 2.11632 D3 1.09620 -0.00001 -0.00003 -0.00331 -0.00334 1.09285 D4 -2.05939 0.00001 -0.00001 -0.00420 -0.00421 -2.06359 D5 -3.09900 -0.00002 -0.00003 -0.00326 -0.00329 -3.10229 D6 0.02860 0.00001 -0.00001 -0.00415 -0.00416 0.02445 D7 -3.13374 -0.00039 0.00005 -0.00090 -0.00085 -3.13459 D8 -0.04155 0.00051 -0.00001 -0.00172 -0.00173 -0.04328 D9 0.02162 -0.00041 0.00003 -0.00003 0.00000 0.02162 D10 3.11381 0.00049 -0.00003 -0.00085 -0.00088 3.11293 D11 3.13703 0.00014 -0.00002 0.00063 0.00061 3.13764 D12 -0.00110 0.00007 -0.00001 0.00045 0.00044 -0.00066 D13 -0.01790 0.00016 0.00000 -0.00022 -0.00022 -0.01811 D14 3.12716 0.00009 0.00001 -0.00040 -0.00039 3.12677 D15 -0.01261 0.00043 -0.00005 0.00036 0.00031 -0.01230 D16 3.13283 0.00036 -0.00005 -0.00019 -0.00023 3.13260 D17 -3.10682 -0.00043 0.00001 0.00117 0.00118 -3.10565 D18 0.03862 -0.00050 0.00002 0.00062 0.00063 0.03925 D19 2.87556 0.00248 0.00006 0.00080 0.00087 2.87643 D20 -0.24814 -0.00042 0.00055 0.00073 0.00128 -0.24686 D21 -0.31416 0.00336 0.00000 0.00000 -0.00000 -0.31416 D22 2.84532 0.00046 0.00049 -0.00008 0.00041 2.84573 D23 -0.00090 -0.00018 0.00003 -0.00043 -0.00040 -0.00130 D24 3.13791 -0.00011 0.00002 0.00023 0.00026 3.13816 D25 3.13672 -0.00010 0.00003 0.00013 0.00016 3.13688 D26 -0.00766 -0.00003 0.00002 0.00080 0.00082 -0.00684 D27 0.00483 -0.00008 0.00001 0.00018 0.00018 0.00501 D28 -3.14053 0.00004 -0.00001 0.00041 0.00040 -3.14013 D29 -3.13398 -0.00015 0.00002 -0.00049 -0.00047 -3.13445 D30 0.00385 -0.00003 -0.00000 -0.00026 -0.00026 0.00359 D31 0.00486 0.00009 -0.00002 0.00015 0.00013 0.00499 D32 -3.14021 0.00015 -0.00003 0.00033 0.00030 -3.13991 D33 -3.13298 -0.00003 -0.00001 -0.00008 -0.00008 -3.13307 D34 0.00513 0.00003 -0.00001 0.00010 0.00009 0.00522 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-4.280849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035824 -0.466194 0.047608 2 6 0 0.010428 -0.166164 1.531815 3 6 0 1.175992 0.161791 2.261614 4 6 0 1.101126 0.423545 3.638649 5 6 0 -0.117372 0.379947 4.306079 6 6 0 -1.276323 0.072636 3.589487 7 6 0 -1.207274 -0.192873 2.221020 8 1 0 -2.117355 -0.429222 1.674860 9 1 0 -2.237384 0.035714 4.095842 10 1 0 -0.166846 0.580588 5.372561 11 1 0 2.022228 0.663063 4.161272 12 6 0 2.516682 0.181053 1.627667 13 8 0 3.500170 0.702291 2.122482 14 1 0 2.589543 -0.304155 0.632689 15 1 0 0.448788 0.365738 -0.534289 16 1 0 0.638939 -1.352724 -0.183414 17 1 0 -0.977035 -0.655036 -0.320159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514441 0.000000 3 C 2.568301 1.413754 0.000000 4 C 3.849945 2.444612 1.403690 0.000000 5 C 4.344421 2.830390 2.429037 1.390000 0.000000 6 C 3.815360 2.438600 2.790170 2.403709 1.396821 7 C 2.518674 1.399470 2.409853 2.778192 2.421462 8 H 2.699165 2.148749 3.397015 3.865527 3.402646 9 H 4.669859 3.415794 3.877038 3.391914 2.158042 10 H 5.430649 3.916681 3.414175 2.153802 1.086318 11 H 4.705662 3.413063 2.139180 1.085787 2.163103 12 C 3.011673 2.532006 1.483141 2.471164 3.761873 13 O 4.203826 3.644366 2.390251 2.851644 4.237760 14 H 2.624892 2.734831 2.206497 3.432307 4.614020 15 H 1.096017 2.178042 2.896117 4.224015 4.873387 16 H 1.096839 2.178293 2.925806 4.239919 4.871314 17 H 1.093982 2.154968 3.459521 4.599375 4.817913 6 7 8 9 10 6 C 0.000000 7 C 1.395695 0.000000 8 H 2.150580 1.087382 0.000000 9 H 1.086920 2.151357 2.468143 0.000000 10 H 2.160626 3.407776 4.300837 2.492795 0.000000 11 H 3.399409 3.863533 4.950907 4.306059 2.503211 12 C 4.271695 3.789424 4.674287 5.358559 4.624410 13 O 5.036214 4.792813 5.747806 6.103933 4.901513 14 H 4.881552 4.117159 4.822515 5.950476 5.553992 15 H 4.479671 3.262869 3.478130 5.363073 5.942730 16 H 4.464825 3.245776 3.450101 5.339759 5.937662 17 H 3.988034 2.593106 2.308987 4.643994 5.881346 11 12 13 14 15 11 H 0.000000 12 C 2.626018 0.000000 13 O 2.518435 1.218105 0.000000 14 H 3.702466 1.109377 2.015356 0.000000 15 H 4.961090 2.997391 4.059881 2.528523 0.000000 16 H 4.985296 3.026285 4.210330 2.360164 1.764194 17 H 5.551233 4.086457 5.277707 3.708303 1.766579 16 17 16 H 0.000000 17 H 1.765458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4835006 1.5526313 0.9633761 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8599011518 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.16D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000027 -0.000189 -0.000006 Rot= 1.000000 0.000010 0.000005 0.000148 Ang= 0.02 deg. 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) = -384.887578056 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014487 -0.000006747 0.000007974 2 6 -0.000011986 0.000003347 0.000010655 3 6 0.000701229 -0.004721475 0.001328535 4 6 -0.000264948 0.002426297 -0.000468714 5 6 -0.000005998 0.000001486 -0.000011364 6 6 0.000003619 -0.000000691 0.000005406 7 6 0.000005336 -0.000000489 -0.000009219 8 1 0.000000452 -0.000000934 0.000004967 9 1 -0.000000929 -0.000000506 -0.000000290 10 1 -0.000001348 -0.000000859 0.000000050 11 1 0.000007498 0.000003906 -0.000006710 12 6 -0.001131205 0.004945591 -0.002267219 13 8 0.000691488 -0.002653682 0.001409392 14 1 -0.000000189 0.000001783 0.000003204 15 1 -0.000003081 0.000005676 -0.000000070 16 1 -0.000003407 -0.000002152 0.000000008 17 1 -0.000001018 -0.000000551 -0.000006605 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945591 RMS 0.001180830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003382183 RMS 0.000504476 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 58 out of 61 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 DE= -4.38D-07 DEPred=-4.28D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.01D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00124 0.01321 0.01742 0.01928 0.01962 Eigenvalues --- 0.02181 0.02356 0.02411 0.02597 0.02787 Eigenvalues --- 0.04514 0.06029 0.06384 0.11618 0.12325 Eigenvalues --- 0.13198 0.14121 0.14210 0.15079 0.15479 Eigenvalues --- 0.15931 0.17613 0.20376 0.20737 0.21943 Eigenvalues --- 0.22016 0.23085 0.29823 0.31479 0.32218 Eigenvalues --- 0.32515 0.33099 0.34020 0.34204 0.35198 Eigenvalues --- 0.35221 0.35337 0.35586 0.42418 0.43632 Eigenvalues --- 0.47239 0.47629 0.48573 0.869091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.67894335D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98197 0.01803 Iteration 1 RMS(Cart)= 0.00008202 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00000 0.00000 -0.00001 -0.00000 2.86188 R2 2.07117 0.00000 -0.00000 0.00001 0.00001 2.07118 R3 2.07272 -0.00000 0.00000 -0.00000 -0.00000 2.07272 R4 2.06733 0.00000 -0.00000 0.00002 0.00001 2.06734 R5 2.67161 -0.00001 -0.00000 -0.00000 -0.00000 2.67160 R6 2.64461 -0.00001 0.00001 -0.00003 -0.00002 2.64459 R7 2.65259 -0.00001 -0.00000 -0.00000 -0.00000 2.65259 R8 2.80273 -0.00000 -0.00000 0.00001 0.00000 2.80273 R9 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R10 2.05184 0.00000 0.00000 0.00001 0.00001 2.05185 R11 2.63961 0.00000 -0.00000 -0.00002 -0.00002 2.63959 R12 2.05284 0.00000 0.00000 0.00000 0.00000 2.05285 R13 2.63748 0.00001 -0.00001 0.00002 0.00001 2.63749 R14 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R15 2.05485 -0.00000 -0.00000 -0.00001 -0.00001 2.05485 R16 2.30188 -0.00001 -0.00000 -0.00000 -0.00000 2.30188 R17 2.09642 -0.00000 0.00000 -0.00001 -0.00001 2.09641 A1 1.95655 -0.00000 -0.00000 -0.00002 -0.00002 1.95654 A2 1.95602 0.00000 -0.00000 0.00001 0.00001 1.95603 A3 1.92638 0.00001 -0.00000 0.00005 0.00004 1.92642 A4 1.86973 0.00000 -0.00000 0.00004 0.00004 1.86977 A5 1.87695 -0.00000 0.00001 -0.00006 -0.00005 1.87690 A6 1.87419 -0.00000 0.00000 -0.00003 -0.00003 1.87416 A7 2.13891 0.00000 0.00001 -0.00007 -0.00006 2.13884 A8 2.08685 0.00002 -0.00000 0.00005 0.00004 2.08690 A9 2.05733 -0.00002 -0.00000 0.00002 0.00002 2.05735 A10 2.10099 0.00004 -0.00000 -0.00001 -0.00001 2.10098 A11 2.12660 0.00001 0.00001 0.00005 0.00006 2.12666 A12 2.05455 -0.00001 -0.00001 -0.00006 -0.00006 2.05449 A13 2.10825 -0.00002 0.00000 -0.00001 -0.00001 2.10824 A14 2.05791 0.00000 0.00001 -0.00007 -0.00007 2.05785 A15 2.11701 0.00002 -0.00001 0.00009 0.00008 2.11709 A16 2.08048 0.00000 -0.00000 0.00001 0.00001 2.08049 A17 2.10079 0.00000 -0.00000 0.00000 -0.00000 2.10079 A18 2.10191 -0.00000 0.00000 -0.00002 -0.00001 2.10190 A19 2.09880 0.00001 -0.00000 0.00000 0.00000 2.09880 A20 2.09683 -0.00000 -0.00000 0.00000 0.00000 2.09683 A21 2.08754 -0.00000 0.00000 -0.00001 -0.00000 2.08754 A22 2.12032 -0.00000 0.00001 -0.00002 -0.00002 2.12031 A23 2.07720 0.00001 -0.00001 0.00006 0.00005 2.07724 A24 2.08566 -0.00000 0.00001 -0.00004 -0.00003 2.08563 A25 2.16732 -0.00000 0.00000 -0.00007 -0.00007 2.16725 A26 2.02311 0.00002 -0.00000 0.00004 0.00004 2.02315 A27 2.09261 0.00002 0.00000 0.00003 0.00003 2.09264 D1 -1.01042 -0.00002 0.00006 -0.00001 0.00005 -1.01036 D2 2.11632 0.00001 0.00008 0.00003 0.00011 2.11643 D3 1.09285 -0.00001 0.00006 0.00004 0.00010 1.09295 D4 -2.06359 0.00002 0.00008 0.00008 0.00016 -2.06344 D5 -3.10229 -0.00001 0.00006 0.00004 0.00010 -3.10219 D6 0.02445 0.00002 0.00007 0.00008 0.00016 0.02460 D7 -3.13459 -0.00038 0.00002 0.00012 0.00013 -3.13446 D8 -0.04328 0.00054 0.00003 -0.00012 -0.00009 -0.04337 D9 0.02162 -0.00041 -0.00000 0.00007 0.00007 0.02170 D10 3.11293 0.00051 0.00002 -0.00017 -0.00015 3.11278 D11 3.13764 0.00013 -0.00001 -0.00005 -0.00007 3.13758 D12 -0.00066 0.00007 -0.00001 -0.00002 -0.00003 -0.00068 D13 -0.01811 0.00016 0.00000 -0.00002 -0.00001 -0.01813 D14 3.12677 0.00010 0.00001 0.00002 0.00003 3.12680 D15 -0.01230 0.00042 -0.00001 -0.00011 -0.00012 -0.01242 D16 3.13260 0.00036 0.00000 -0.00000 0.00000 3.13260 D17 -3.10565 -0.00046 -0.00002 0.00011 0.00009 -3.10555 D18 0.03925 -0.00052 -0.00001 0.00022 0.00021 0.03946 D19 2.87643 0.00249 -0.00002 0.00024 0.00022 2.87665 D20 -0.24686 -0.00045 -0.00002 0.00023 0.00020 -0.24666 D21 -0.31416 0.00338 0.00000 0.00000 0.00000 -0.31416 D22 2.84573 0.00045 -0.00001 -0.00001 -0.00001 2.84572 D23 -0.00130 -0.00017 0.00001 0.00009 0.00009 -0.00121 D24 3.13816 -0.00011 -0.00000 0.00005 0.00005 3.13821 D25 3.13688 -0.00011 -0.00000 -0.00003 -0.00003 3.13685 D26 -0.00684 -0.00005 -0.00001 -0.00006 -0.00008 -0.00692 D27 0.00501 -0.00009 -0.00000 -0.00003 -0.00003 0.00498 D28 -3.14013 0.00003 -0.00001 -0.00003 -0.00004 -3.14017 D29 -3.13445 -0.00014 0.00001 0.00001 0.00002 -3.13443 D30 0.00359 -0.00003 0.00000 0.00001 0.00001 0.00360 D31 0.00499 0.00008 -0.00000 -0.00001 -0.00001 0.00498 D32 -3.13991 0.00014 -0.00001 -0.00005 -0.00005 -3.13996 D33 -3.13307 -0.00003 0.00000 -0.00001 -0.00000 -3.13307 D34 0.00522 0.00003 -0.00000 -0.00004 -0.00005 0.00517 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-8.897996D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,15) 1.096 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4138 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4037 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0858 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3957 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2181 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1094 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1023 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0717 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3732 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1277 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5412 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.5503 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.5679 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8766 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3776 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.8452 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7173 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.794 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.9098 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.2959 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2028 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3663 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4307 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2526 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1396 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6075 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4857 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0146 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4994 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.1783 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9156 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.8978 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -57.8926 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 121.2563 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 62.6159 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.2352 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -177.7482 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 1.4007 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5987 -DE/DX = -0.0004 ! ! D8 D(1,2,3,12) -2.4796 -DE/DX = 0.0005 ! ! D9 D(7,2,3,4) 1.2388 -DE/DX = -0.0004 ! ! D10 D(7,2,3,12) 178.3579 -DE/DX = 0.0005 ! ! D11 D(1,2,7,6) 179.7737 -DE/DX = 0.0001 ! ! D12 D(1,2,7,8) -0.0377 -DE/DX = 0.0001 ! ! D13 D(3,2,7,6) -1.0379 -DE/DX = 0.0002 ! ! D14 D(3,2,7,8) 179.1507 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.7047 -DE/DX = 0.0004 ! ! D16 D(2,3,4,11) 179.4845 -DE/DX = 0.0004 ! ! D17 D(12,3,4,5) -177.9404 -DE/DX = -0.0005 ! ! D18 D(12,3,4,11) 2.2489 -DE/DX = -0.0005 ! ! D19 D(2,3,12,13) 164.8075 -DE/DX = 0.0025 ! ! D20 D(2,3,12,14) -14.144 -DE/DX = -0.0004 ! ! D21 D(4,3,12,13) -18.0 -DE/DX = 0.0034 ! ! D22 D(4,3,12,14) 163.0485 -DE/DX = 0.0004 ! ! D23 D(3,4,5,6) -0.0745 -DE/DX = -0.0002 ! ! D24 D(3,4,5,10) 179.8035 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.7298 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.3922 -DE/DX = -0.0001 ! ! D27 D(4,5,6,7) 0.2872 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.9164 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.5908 -DE/DX = -0.0001 ! ! D30 D(10,5,6,9) 0.2056 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.286 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.9035 -DE/DX = 0.0001 ! ! D33 D(9,6,7,2) -179.5114 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00882694 RMS(Int)= 0.00772059 Iteration 2 RMS(Cart)= 0.00021365 RMS(Int)= 0.00771814 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00771814 Iteration 1 RMS(Cart)= 0.00372445 RMS(Int)= 0.00327110 Iteration 2 RMS(Cart)= 0.00157713 RMS(Int)= 0.00364855 Iteration 3 RMS(Cart)= 0.00066838 RMS(Int)= 0.00399970 Iteration 4 RMS(Cart)= 0.00028336 RMS(Int)= 0.00417375 Iteration 5 RMS(Cart)= 0.00012015 RMS(Int)= 0.00425141 Iteration 6 RMS(Cart)= 0.00005095 RMS(Int)= 0.00428499 Iteration 7 RMS(Cart)= 0.00002161 RMS(Int)= 0.00429934 Iteration 8 RMS(Cart)= 0.00000916 RMS(Int)= 0.00430544 Iteration 9 RMS(Cart)= 0.00000389 RMS(Int)= 0.00430804 Iteration 10 RMS(Cart)= 0.00000165 RMS(Int)= 0.00430914 Iteration 11 RMS(Cart)= 0.00000070 RMS(Int)= 0.00430960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033738 -0.466089 0.046367 2 6 0 0.009754 -0.169114 1.531210 3 6 0 1.175702 0.157892 2.260623 4 6 0 1.100906 0.430611 3.635442 5 6 0 -0.116610 0.383937 4.304466 6 6 0 -1.275003 0.068490 3.590337 7 6 0 -1.206910 -0.198900 2.222089 8 1 0 -2.117169 -0.437514 1.677220 9 1 0 -2.235395 0.029860 4.097833 10 1 0 -0.166017 0.589920 5.369934 11 1 0 2.021206 0.679304 4.155202 12 6 0 2.513180 0.199302 1.620942 13 8 0 3.511178 0.653126 2.152221 14 1 0 2.588288 -0.281560 0.624029 15 1 0 0.445327 0.367404 -0.534279 16 1 0 0.637321 -1.351645 -0.187150 17 1 0 -0.979365 -0.655025 -0.320703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514440 0.000000 3 C 2.568339 1.413653 0.000000 4 C 3.850244 2.445011 1.403602 0.000000 5 C 4.344716 2.830686 2.428675 1.390006 0.000000 6 C 3.815535 2.438659 2.789639 2.403769 1.396911 7 C 2.518803 1.399454 2.409487 2.778464 2.421724 8 H 2.699426 2.148757 3.396744 3.865783 3.402857 9 H 4.670044 3.415822 3.876508 3.391948 2.158082 10 H 5.430969 3.916993 3.413894 2.153819 1.086320 11 H 4.705793 3.413369 2.139200 1.085795 2.163279 12 C 3.011589 2.531981 1.483156 2.471079 3.761806 13 O 4.216616 3.649891 2.389865 2.838815 4.226756 14 H 2.625542 2.735774 2.206118 3.433380 4.615731 15 H 1.096023 2.178031 2.896346 4.221416 4.871294 16 H 1.096837 2.178298 2.925774 4.243060 4.873939 17 H 1.093990 2.155005 3.459536 4.599697 4.818296 6 7 8 9 10 6 C 0.000000 7 C 1.395792 0.000000 8 H 2.150651 1.087377 0.000000 9 H 1.086921 2.151401 2.468153 0.000000 10 H 2.160718 3.408023 4.301017 2.492836 0.000000 11 H 3.399581 3.863793 4.951143 4.306242 2.503499 12 C 4.271528 3.789329 4.674273 5.358420 4.624459 13 O 5.031650 4.794912 5.752687 6.098932 4.886659 14 H 4.883291 4.118757 4.824402 5.952496 5.556013 15 H 4.478989 3.263151 3.479225 5.362524 5.939949 16 H 4.465779 3.245681 3.449453 5.340612 5.941062 17 H 3.988372 2.593380 2.309460 4.644366 5.881732 11 12 13 14 15 11 H 0.000000 12 C 2.625817 0.000000 13 O 2.496525 1.218283 0.000000 14 H 3.703245 1.109371 2.015126 0.000000 15 H 4.957006 2.991530 4.086363 2.520935 0.000000 16 H 4.989581 3.032076 4.213172 2.368410 1.764225 17 H 5.551359 4.086285 5.290707 3.709466 1.766557 16 17 16 H 0.000000 17 H 1.765443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4800716 1.5554460 0.9629640 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8920279088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.009199 0.000653 0.001764 Rot= 0.999997 -0.000371 0.000977 0.002349 Ang= -0.29 deg. 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) = -384.887803314 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011787 -0.000080881 -0.000006329 2 6 -0.000056149 -0.000077533 0.000136406 3 6 0.000048005 0.000197153 -0.000560635 4 6 -0.000396899 0.001582383 -0.000086783 5 6 0.000104194 -0.000126940 -0.000085833 6 6 -0.000017019 0.000062910 -0.000111776 7 6 -0.000049047 -0.000277665 0.000089917 8 1 -0.000006280 -0.000053753 0.000026502 9 1 -0.000012358 0.000014090 -0.000009476 10 1 -0.000011583 0.000026456 -0.000004981 11 1 0.000004788 -0.000118630 -0.000100914 12 6 0.001243829 -0.005163051 0.002829888 13 8 -0.000140446 0.000912589 -0.000632156 14 1 -0.000694021 0.003076455 -0.001496569 15 1 -0.000012886 -0.000003801 -0.000002237 16 1 -0.000014114 0.000019947 0.000006258 17 1 -0.000001799 0.000010271 0.000008718 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163051 RMS 0.001018250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434319 RMS 0.000561085 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00124 0.01320 0.01741 0.01928 0.01962 Eigenvalues --- 0.02181 0.02356 0.02411 0.02597 0.02788 Eigenvalues --- 0.04521 0.06029 0.06383 0.11618 0.12326 Eigenvalues --- 0.13197 0.14120 0.14211 0.15082 0.15479 Eigenvalues --- 0.15931 0.17597 0.20372 0.20736 0.21941 Eigenvalues --- 0.22009 0.23084 0.29822 0.31480 0.32220 Eigenvalues --- 0.32516 0.33099 0.34020 0.34204 0.35198 Eigenvalues --- 0.35221 0.35337 0.35586 0.42419 0.43633 Eigenvalues --- 0.47239 0.47630 0.48574 0.869091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.67507286D-04 EMin= 1.23717452D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01782848 RMS(Int)= 0.00076261 Iteration 2 RMS(Cart)= 0.00073033 RMS(Int)= 0.00019507 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00019507 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00000 0.00000 0.00038 0.00038 2.86225 R2 2.07118 -0.00001 0.00000 0.00007 0.00007 2.07126 R3 2.07272 -0.00003 0.00000 -0.00031 -0.00031 2.07241 R4 2.06734 -0.00000 0.00000 0.00008 0.00008 2.06742 R5 2.67142 0.00013 0.00000 0.00066 0.00066 2.67208 R6 2.64459 0.00003 0.00000 0.00019 0.00019 2.64478 R7 2.65242 0.00004 0.00000 0.00065 0.00065 2.65307 R8 2.80276 0.00003 0.00000 -0.00089 -0.00089 2.80187 R9 2.62673 -0.00008 0.00000 -0.00074 -0.00074 2.62599 R10 2.05186 -0.00007 0.00000 -0.00005 -0.00005 2.05181 R11 2.63978 0.00002 0.00000 0.00015 0.00015 2.63992 R12 2.05285 0.00000 0.00000 0.00001 0.00001 2.05286 R13 2.63767 -0.00013 0.00000 -0.00036 -0.00036 2.63730 R14 2.05398 0.00001 0.00000 0.00003 0.00003 2.05402 R15 2.05485 0.00000 0.00000 -0.00006 -0.00006 2.05478 R16 2.30222 -0.00005 0.00000 0.00025 0.00025 2.30247 R17 2.09641 -0.00004 0.00000 -0.00082 -0.00082 2.09559 A1 1.95654 0.00001 0.00000 0.00041 0.00041 1.95694 A2 1.95603 0.00000 0.00000 0.00047 0.00047 1.95650 A3 1.92642 -0.00002 0.00000 -0.00061 -0.00061 1.92582 A4 1.86977 0.00000 0.00000 0.00063 0.00063 1.87040 A5 1.87690 -0.00000 0.00000 -0.00082 -0.00082 1.87607 A6 1.87416 0.00001 0.00000 -0.00011 -0.00011 1.87405 A7 2.13909 0.00001 0.00000 0.00166 0.00166 2.14075 A8 2.08705 -0.00011 0.00000 -0.00178 -0.00178 2.08527 A9 2.05697 0.00010 0.00000 0.00016 0.00016 2.05712 A10 2.10179 -0.00015 0.00000 -0.00102 -0.00104 2.10075 A11 2.12667 0.00005 0.00000 0.00086 0.00084 2.12751 A12 2.05452 0.00010 0.00000 -0.00006 -0.00008 2.05444 A13 2.10783 0.00003 0.00000 0.00085 0.00085 2.10868 A14 2.05806 -0.00012 0.00000 -0.00207 -0.00207 2.05599 A15 2.11729 0.00009 0.00000 0.00122 0.00122 2.11851 A16 2.08045 0.00006 0.00000 -0.00016 -0.00016 2.08029 A17 2.10081 -0.00002 0.00000 0.00033 0.00033 2.10114 A18 2.10193 -0.00004 0.00000 -0.00017 -0.00017 2.10176 A19 2.09895 -0.00000 0.00000 -0.00005 -0.00005 2.09890 A20 2.09676 0.00001 0.00000 0.00012 0.00012 2.09688 A21 2.08747 -0.00001 0.00000 -0.00007 -0.00007 2.08740 A22 2.12031 -0.00004 0.00000 0.00023 0.00023 2.12054 A23 2.07724 0.00004 0.00000 0.00016 0.00016 2.07740 A24 2.08564 -0.00000 0.00000 -0.00040 -0.00040 2.08524 A25 2.16644 0.00037 0.00000 0.00223 0.00124 2.16768 A26 2.02253 0.00009 0.00000 0.00238 0.00139 2.02392 A27 2.09196 -0.00019 0.00000 0.00058 -0.00042 2.09154 D1 -1.01082 -0.00006 0.00000 -0.00702 -0.00702 -1.01785 D2 2.11689 0.00004 0.00000 -0.00346 -0.00346 2.11343 D3 1.09249 -0.00005 0.00000 -0.00559 -0.00559 1.08690 D4 -2.06298 0.00006 0.00000 -0.00203 -0.00203 -2.06501 D5 -3.10265 -0.00005 0.00000 -0.00584 -0.00584 -3.10849 D6 0.02506 0.00006 0.00000 -0.00228 -0.00228 0.02278 D7 3.13692 -0.00013 0.00000 0.00872 0.00872 -3.13754 D8 -0.02673 0.00016 0.00000 -0.00307 -0.00307 -0.02980 D9 0.00898 -0.00023 0.00000 0.00524 0.00523 0.01421 D10 3.12851 0.00006 0.00000 -0.00656 -0.00656 3.12195 D11 -3.14148 0.00006 0.00000 -0.00248 -0.00248 3.13923 D12 0.00162 0.00001 0.00000 -0.00184 -0.00184 -0.00023 D13 -0.01311 0.00016 0.00000 0.00092 0.00092 -0.01219 D14 3.12998 0.00011 0.00000 0.00156 0.00156 3.13154 D15 0.00063 0.00019 0.00000 -0.00851 -0.00851 -0.00788 D16 -3.13942 0.00010 0.00000 -0.00761 -0.00760 3.13616 D17 -3.11979 -0.00009 0.00000 0.00279 0.00278 -3.11701 D18 0.02334 -0.00018 0.00000 0.00369 0.00369 0.02703 D19 2.95364 -0.00118 0.00000 0.01150 0.01151 2.96514 D20 -0.26051 0.00316 0.00000 0.09476 0.09475 -0.16576 D21 -0.20944 -0.00091 0.00000 0.00000 0.00000 -0.20944 D22 2.85959 0.00343 0.00000 0.08326 0.08325 2.94285 D23 -0.00639 -0.00006 0.00000 0.00541 0.00541 -0.00098 D24 3.13470 -0.00004 0.00000 0.00419 0.00419 3.13889 D25 3.13361 0.00004 0.00000 0.00447 0.00447 3.13808 D26 -0.00848 0.00005 0.00000 0.00325 0.00325 -0.00524 D27 0.00237 -0.00002 0.00000 0.00077 0.00077 0.00314 D28 -3.13927 -0.00000 0.00000 -0.00149 -0.00149 -3.14076 D29 -3.13872 -0.00003 0.00000 0.00200 0.00200 -3.13673 D30 0.00282 -0.00002 0.00000 -0.00026 -0.00026 0.00256 D31 0.00762 -0.00003 0.00000 -0.00396 -0.00396 0.00365 D32 -3.13548 0.00002 0.00000 -0.00461 -0.00461 -3.14009 D33 -3.13393 -0.00005 0.00000 -0.00172 -0.00172 -3.13565 D34 0.00616 -0.00000 0.00000 -0.00236 -0.00236 0.00380 Item Value Threshold Converged? Maximum Force 0.003555 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.124356 0.001800 NO RMS Displacement 0.017837 0.001200 NO Predicted change in Energy=-2.887854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034964 -0.474131 0.048481 2 6 0 0.011557 -0.169700 1.532026 3 6 0 1.177413 0.157195 2.262318 4 6 0 1.100923 0.426216 3.638124 5 6 0 -0.117699 0.385970 4.304735 6 6 0 -1.276032 0.074212 3.588741 7 6 0 -1.206099 -0.196702 2.221474 8 1 0 -2.115842 -0.436552 1.676353 9 1 0 -2.237492 0.039176 4.094507 10 1 0 -0.168426 0.592877 5.369968 11 1 0 2.022548 0.667706 4.158878 12 6 0 2.516819 0.188034 1.627187 13 8 0 3.518280 0.630387 2.161913 14 1 0 2.574530 -0.215753 0.595989 15 1 0 0.443001 0.357624 -0.537214 16 1 0 0.639976 -1.359425 -0.181532 17 1 0 -0.978292 -0.667135 -0.316165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514639 0.000000 3 C 2.569988 1.414004 0.000000 4 C 3.851290 2.444889 1.403946 0.000000 5 C 4.344971 2.830793 2.429222 1.389615 0.000000 6 C 3.814817 2.438740 2.790282 2.403385 1.396988 7 C 2.517758 1.399555 2.409988 2.777999 2.421590 8 H 2.697655 2.148922 3.397266 3.865294 3.402574 9 H 4.668819 3.415869 3.877167 3.391623 2.158237 10 H 5.431215 3.917105 3.414467 2.153672 1.086327 11 H 4.706341 3.412577 2.138180 1.085769 2.163632 12 C 3.015026 2.532463 1.482684 2.470903 3.761533 13 O 4.221379 3.651575 2.390324 2.839807 4.227502 14 H 2.610732 2.728941 2.206282 3.440673 4.622225 15 H 1.096061 2.178525 2.901192 4.227413 4.874388 16 H 1.096672 2.178677 2.925983 4.241551 4.873096 17 H 1.094032 2.154775 3.460515 4.599452 4.816884 6 7 8 9 10 6 C 0.000000 7 C 1.395601 0.000000 8 H 2.150207 1.087344 0.000000 9 H 1.086938 2.151200 2.467506 0.000000 10 H 2.160689 3.407817 4.300575 2.492874 0.000000 11 H 3.399693 3.863275 4.950615 4.306638 2.504536 12 C 4.271577 3.789633 4.674834 5.358480 4.624159 13 O 5.032951 4.796601 5.754777 6.100276 4.887211 14 H 4.885434 4.115304 4.818250 5.954845 5.564941 15 H 4.478716 3.261468 3.475381 5.360905 5.943399 16 H 4.465574 3.245667 3.449341 5.340451 5.940046 17 H 3.985792 2.590911 2.305931 4.640958 5.880104 11 12 13 14 15 11 H 0.000000 12 C 2.623709 0.000000 13 O 2.495292 1.218413 0.000000 14 H 3.712057 1.108939 2.014630 0.000000 15 H 4.964313 3.002352 4.100857 2.481195 0.000000 16 H 4.985973 3.031276 4.211380 2.378029 1.764530 17 H 5.550933 4.089466 5.295620 3.695716 1.766088 16 17 16 H 0.000000 17 H 1.765271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4791374 1.5551096 0.9623976 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8633948362 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.008327 -0.005441 0.002011 Rot= 0.999998 0.000366 0.000752 0.001898 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888091129 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035903 0.000008098 -0.000010044 2 6 0.000044511 0.000004752 -0.000028401 3 6 0.000353722 -0.003172253 0.000835637 4 6 -0.000082590 0.001636607 -0.000430521 5 6 -0.000042050 -0.000011707 0.000037951 6 6 -0.000005333 -0.000005551 -0.000019015 7 6 -0.000024682 0.000006044 0.000065797 8 1 0.000003163 -0.000004126 -0.000030704 9 1 0.000005061 0.000002861 0.000002599 10 1 0.000009585 0.000008299 -0.000002327 11 1 -0.000039518 -0.000014103 0.000042335 12 6 -0.000557375 0.003364469 -0.001145383 13 8 0.000341555 -0.001847531 0.000718038 14 1 -0.000047189 0.000024211 -0.000073442 15 1 0.000018953 -0.000014723 0.000003389 16 1 0.000045630 0.000013368 0.000006158 17 1 0.000012461 0.000001286 0.000027932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364469 RMS 0.000776806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210675 RMS 0.000330976 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-04 DEPred=-2.89D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.2194D+00 3.8712D-01 Trust test= 9.97D-01 RLast= 1.29D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.01328 0.01741 0.01927 0.01962 Eigenvalues --- 0.02181 0.02357 0.02411 0.02598 0.02788 Eigenvalues --- 0.04499 0.06030 0.06380 0.11618 0.12327 Eigenvalues --- 0.13198 0.14125 0.14214 0.15080 0.15479 Eigenvalues --- 0.15931 0.17603 0.20374 0.20736 0.21944 Eigenvalues --- 0.22009 0.23084 0.29821 0.31480 0.32218 Eigenvalues --- 0.32516 0.33100 0.34020 0.34204 0.35198 Eigenvalues --- 0.35221 0.35337 0.35585 0.42418 0.43639 Eigenvalues --- 0.47240 0.47632 0.48574 0.869091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.37620451D-07 EMin= 1.23668909D-03 Quartic linear search produced a step of 0.01614. Iteration 1 RMS(Cart)= 0.00214690 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86225 -0.00003 0.00001 -0.00007 -0.00007 2.86219 R2 2.07126 -0.00001 0.00000 0.00005 0.00005 2.07130 R3 2.07241 0.00001 -0.00001 -0.00003 -0.00003 2.07238 R4 2.06742 -0.00002 0.00000 -0.00008 -0.00008 2.06734 R5 2.67208 -0.00008 0.00001 -0.00012 -0.00011 2.67197 R6 2.64478 0.00002 0.00000 0.00007 0.00007 2.64485 R7 2.65307 -0.00004 0.00001 -0.00013 -0.00012 2.65296 R8 2.80187 0.00001 -0.00001 0.00011 0.00010 2.80196 R9 2.62599 0.00005 -0.00001 0.00015 0.00014 2.62613 R10 2.05181 -0.00002 -0.00000 -0.00004 -0.00004 2.05176 R11 2.63992 0.00002 0.00000 0.00001 0.00001 2.63994 R12 2.05286 -0.00000 0.00000 -0.00000 -0.00000 2.05286 R13 2.63730 -0.00000 -0.00001 -0.00004 -0.00005 2.63726 R14 2.05402 -0.00000 0.00000 -0.00001 -0.00001 2.05401 R15 2.05478 0.00001 -0.00000 0.00004 0.00004 2.05482 R16 2.30247 -0.00008 0.00000 -0.00013 -0.00012 2.30235 R17 2.09559 0.00006 -0.00001 0.00017 0.00016 2.09575 A1 1.95694 0.00001 0.00001 -0.00018 -0.00018 1.95677 A2 1.95650 -0.00002 0.00001 -0.00002 -0.00001 1.95649 A3 1.92582 -0.00002 -0.00001 -0.00002 -0.00003 1.92579 A4 1.87040 -0.00002 0.00001 -0.00029 -0.00028 1.87011 A5 1.87607 0.00002 -0.00001 0.00022 0.00020 1.87628 A6 1.87405 0.00003 -0.00000 0.00032 0.00032 1.87437 A7 2.14075 -0.00006 0.00003 -0.00018 -0.00015 2.14060 A8 2.08527 0.00006 -0.00003 0.00018 0.00015 2.08542 A9 2.05712 0.00000 0.00000 -0.00001 -0.00000 2.05712 A10 2.10075 0.00005 -0.00002 0.00011 0.00009 2.10084 A11 2.12751 -0.00008 0.00001 -0.00019 -0.00017 2.12734 A12 2.05444 0.00005 -0.00000 0.00009 0.00009 2.05453 A13 2.10868 -0.00003 0.00001 -0.00010 -0.00008 2.10860 A14 2.05599 0.00007 -0.00003 0.00051 0.00047 2.05646 A15 2.11851 -0.00004 0.00002 -0.00041 -0.00039 2.11812 A16 2.08029 -0.00000 -0.00000 0.00003 0.00003 2.08032 A17 2.10114 -0.00001 0.00001 -0.00012 -0.00011 2.10102 A18 2.10176 0.00001 -0.00000 0.00009 0.00008 2.10184 A19 2.09890 -0.00000 -0.00000 -0.00002 -0.00003 2.09887 A20 2.09688 -0.00000 0.00000 -0.00006 -0.00006 2.09682 A21 2.08740 0.00001 -0.00000 0.00008 0.00008 2.08749 A22 2.12054 -0.00001 0.00000 -0.00001 -0.00001 2.12053 A23 2.07740 -0.00002 0.00000 -0.00024 -0.00024 2.07716 A24 2.08524 0.00003 -0.00001 0.00026 0.00025 2.08549 A25 2.16768 0.00004 0.00002 0.00011 0.00011 2.16779 A26 2.02392 -0.00006 0.00002 -0.00034 -0.00033 2.02359 A27 2.09154 0.00003 -0.00001 0.00023 0.00021 2.09175 D1 -1.01785 -0.00000 -0.00011 -0.00548 -0.00559 -1.02344 D2 2.11343 0.00002 -0.00006 -0.00553 -0.00559 2.10784 D3 1.08690 -0.00004 -0.00009 -0.00600 -0.00609 1.08081 D4 -2.06501 -0.00001 -0.00003 -0.00605 -0.00609 -2.07110 D5 -3.10849 -0.00002 -0.00009 -0.00562 -0.00571 -3.11420 D6 0.02278 0.00000 -0.00004 -0.00567 -0.00571 0.01708 D7 -3.13754 -0.00025 0.00014 0.00009 0.00023 -3.13731 D8 -0.02980 0.00036 -0.00005 0.00035 0.00030 -0.02950 D9 0.01421 -0.00027 0.00008 0.00015 0.00023 0.01444 D10 3.12195 0.00034 -0.00011 0.00040 0.00030 3.12225 D11 3.13923 0.00009 -0.00004 0.00011 0.00007 3.13930 D12 -0.00023 0.00004 -0.00003 0.00014 0.00011 -0.00012 D13 -0.01219 0.00011 0.00001 0.00006 0.00007 -0.01212 D14 3.13154 0.00007 0.00003 0.00008 0.00011 3.13165 D15 -0.00788 0.00028 -0.00014 -0.00022 -0.00036 -0.00824 D16 3.13616 0.00023 -0.00012 -0.00042 -0.00054 3.13562 D17 -3.11701 -0.00030 0.00004 -0.00046 -0.00041 -3.11742 D18 0.02703 -0.00035 0.00006 -0.00066 -0.00060 0.02643 D19 2.96514 0.00162 0.00019 -0.00025 -0.00006 2.96508 D20 -0.16576 -0.00024 0.00153 -0.00008 0.00144 -0.16431 D21 -0.20944 0.00221 0.00000 0.00000 0.00000 -0.20944 D22 2.94285 0.00035 0.00134 0.00016 0.00151 2.94435 D23 -0.00098 -0.00011 0.00009 0.00008 0.00017 -0.00081 D24 3.13889 -0.00007 0.00007 0.00013 0.00020 3.13909 D25 3.13808 -0.00006 0.00007 0.00029 0.00036 3.13844 D26 -0.00524 -0.00002 0.00005 0.00034 0.00039 -0.00484 D27 0.00314 -0.00005 0.00001 0.00013 0.00014 0.00328 D28 -3.14076 0.00002 -0.00002 0.00003 0.00000 -3.14076 D29 -3.13673 -0.00009 0.00003 0.00007 0.00010 -3.13663 D30 0.00256 -0.00002 -0.00000 -0.00003 -0.00003 0.00252 D31 0.00365 0.00005 -0.00006 -0.00020 -0.00026 0.00339 D32 -3.14009 0.00009 -0.00007 -0.00022 -0.00030 -3.14039 D33 -3.13565 -0.00002 -0.00003 -0.00010 -0.00013 -3.13577 D34 0.00380 0.00002 -0.00004 -0.00012 -0.00016 0.00363 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010007 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-3.425598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035170 -0.474169 0.048599 2 6 0 0.011507 -0.169671 1.532090 3 6 0 1.177383 0.156714 2.262468 4 6 0 1.101028 0.425592 3.638245 5 6 0 -0.117768 0.386096 4.304732 6 6 0 -1.276228 0.075055 3.588620 7 6 0 -1.206272 -0.196061 2.221420 8 1 0 -2.115929 -0.435652 1.676000 9 1 0 -2.237730 0.040638 4.094343 10 1 0 -0.168386 0.593083 5.369954 11 1 0 2.022546 0.666228 4.159538 12 6 0 2.516770 0.187182 1.627158 13 8 0 3.518459 0.629100 2.161670 14 1 0 2.573577 -0.215254 0.595294 15 1 0 0.438543 0.359673 -0.537405 16 1 0 0.644834 -1.356125 -0.181862 17 1 0 -0.977374 -0.672430 -0.315082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514604 0.000000 3 C 2.569801 1.413947 0.000000 4 C 3.851128 2.444848 1.403884 0.000000 5 C 4.344895 2.830748 2.429172 1.389686 0.000000 6 C 3.814861 2.438744 2.790262 2.403474 1.396995 7 C 2.517870 1.399592 2.409968 2.778035 2.421557 8 H 2.697618 2.148823 3.397168 3.865354 3.402668 9 H 4.668955 3.415909 3.877143 3.391684 2.158204 10 H 5.431140 3.917059 3.414379 2.153667 1.086326 11 H 4.706377 3.412695 2.138406 1.085747 2.163446 12 C 3.014561 2.532335 1.482735 2.470958 3.761616 13 O 4.220850 3.651454 2.390386 2.840011 4.227755 14 H 2.609487 2.728345 2.206170 3.440732 4.622217 15 H 1.096086 2.178388 2.902820 4.228391 4.874061 16 H 1.096654 2.178626 2.923532 4.239794 4.873030 17 H 1.093990 2.154692 3.460378 4.599369 4.816854 6 7 8 9 10 6 C 0.000000 7 C 1.395577 0.000000 8 H 2.150357 1.087365 0.000000 9 H 1.086934 2.151226 2.467807 0.000000 10 H 2.160745 3.407818 4.300758 2.492902 0.000000 11 H 3.399610 3.863303 4.950664 4.306456 2.504125 12 C 4.271621 3.789599 4.674635 5.358520 4.624212 13 O 5.033108 4.796617 5.754642 6.100428 4.887454 14 H 4.885211 4.114840 4.817465 5.954620 5.564993 15 H 4.477224 3.259658 3.472324 5.358853 5.943041 16 H 4.467135 3.247785 3.452642 5.342850 5.939983 17 H 3.985842 2.590977 2.305814 4.641119 5.880103 11 12 13 14 15 11 H 0.000000 12 C 2.624250 0.000000 13 O 2.496119 1.218349 0.000000 14 H 3.712746 1.109021 2.014763 0.000000 15 H 4.966318 3.005681 4.104081 2.484334 0.000000 16 H 4.983549 3.026301 4.206065 2.371836 1.764350 17 H 5.551013 4.089043 5.295355 3.694190 1.766206 16 17 16 H 0.000000 17 H 1.765430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4794102 1.5550642 0.9624193 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8677285012 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.15D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000047 -0.000029 -0.000040 Rot= 1.000000 0.000008 0.000012 0.000147 Ang= 0.02 deg. 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) = -384.888091467 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000261 -0.000000570 0.000004696 2 6 0.000010079 -0.000003092 0.000003724 3 6 0.000459720 -0.003201574 0.000836843 4 6 -0.000184662 0.001627237 -0.000336086 5 6 0.000001723 -0.000006058 0.000003620 6 6 -0.000000878 0.000001702 0.000004614 7 6 -0.000003986 -0.000001498 -0.000009696 8 1 -0.000000907 0.000001240 0.000000475 9 1 -0.000000992 -0.000001919 -0.000002195 10 1 -0.000000790 0.000001691 -0.000001556 11 1 -0.000007377 0.000001033 0.000005046 12 6 -0.000692908 0.003453309 -0.001267043 13 8 0.000413764 -0.001869716 0.000768228 14 1 0.000004295 -0.000001021 -0.000006653 15 1 0.000001905 -0.000000412 -0.000002810 16 1 0.000000149 -0.000000220 -0.000002052 17 1 0.000000605 -0.000000132 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453309 RMS 0.000794901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264341 RMS 0.000337740 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 59 out of 61 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 DE= -3.38D-07 DEPred=-3.43D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.45D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00133 0.01325 0.01715 0.01927 0.01962 Eigenvalues --- 0.02177 0.02358 0.02407 0.02600 0.02788 Eigenvalues --- 0.04517 0.06032 0.06398 0.11629 0.12248 Eigenvalues --- 0.13156 0.13884 0.14264 0.15121 0.15484 Eigenvalues --- 0.15931 0.17568 0.20374 0.20598 0.21841 Eigenvalues --- 0.21977 0.23094 0.29778 0.31484 0.32135 Eigenvalues --- 0.32464 0.33107 0.34022 0.34172 0.35199 Eigenvalues --- 0.35221 0.35334 0.35555 0.42413 0.43496 Eigenvalues --- 0.47225 0.47574 0.48562 0.868861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.31034861D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90787 0.09213 Iteration 1 RMS(Cart)= 0.00022547 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 -0.00000 0.00001 -0.00001 -0.00000 2.86219 R2 2.07130 0.00000 -0.00000 -0.00000 -0.00001 2.07130 R3 2.07238 0.00000 0.00000 0.00000 0.00001 2.07238 R4 2.06734 -0.00000 0.00001 -0.00001 -0.00000 2.06734 R5 2.67197 -0.00001 0.00001 -0.00002 -0.00001 2.67196 R6 2.64485 0.00000 -0.00001 0.00001 0.00000 2.64485 R7 2.65296 -0.00000 0.00001 -0.00003 -0.00001 2.65294 R8 2.80196 0.00000 -0.00001 0.00001 0.00000 2.80196 R9 2.62613 0.00000 -0.00001 0.00002 0.00001 2.62614 R10 2.05176 -0.00000 0.00000 -0.00001 -0.00001 2.05176 R11 2.63994 0.00001 -0.00000 0.00000 0.00000 2.63994 R12 2.05286 -0.00000 0.00000 -0.00000 -0.00000 2.05285 R13 2.63726 0.00001 0.00000 0.00000 0.00001 2.63727 R14 2.05401 -0.00000 0.00000 -0.00000 -0.00000 2.05401 R15 2.05482 0.00000 -0.00000 0.00000 0.00000 2.05482 R16 2.30235 -0.00000 0.00001 -0.00001 -0.00000 2.30234 R17 2.09575 0.00001 -0.00001 0.00004 0.00003 2.09577 A1 1.95677 0.00000 0.00002 0.00004 0.00005 1.95682 A2 1.95649 0.00000 0.00000 -0.00001 -0.00001 1.95648 A3 1.92579 -0.00000 0.00000 -0.00003 -0.00003 1.92576 A4 1.87011 -0.00000 0.00003 -0.00003 -0.00000 1.87011 A5 1.87628 -0.00000 -0.00002 0.00002 0.00000 1.87628 A6 1.87437 -0.00000 -0.00003 0.00001 -0.00002 1.87435 A7 2.14060 0.00001 0.00001 0.00000 0.00002 2.14062 A8 2.08542 -0.00000 -0.00001 -0.00001 -0.00003 2.08539 A9 2.05712 -0.00000 0.00000 0.00001 0.00001 2.05713 A10 2.10084 0.00002 -0.00001 0.00002 0.00001 2.10085 A11 2.12734 -0.00001 0.00002 -0.00010 -0.00008 2.12726 A12 2.05453 0.00001 -0.00001 0.00008 0.00007 2.05460 A13 2.10860 -0.00001 0.00001 -0.00002 -0.00001 2.10859 A14 2.05646 0.00001 -0.00004 0.00011 0.00007 2.05653 A15 2.11812 -0.00000 0.00004 -0.00009 -0.00006 2.11807 A16 2.08032 0.00000 -0.00000 0.00001 0.00001 2.08033 A17 2.10102 -0.00000 0.00001 -0.00002 -0.00001 2.10101 A18 2.10184 0.00000 -0.00001 0.00001 0.00000 2.10184 A19 2.09887 0.00000 0.00000 -0.00000 0.00000 2.09887 A20 2.09682 0.00000 0.00001 0.00001 0.00001 2.09684 A21 2.08749 -0.00000 -0.00001 -0.00000 -0.00001 2.08748 A22 2.12053 -0.00000 0.00000 -0.00002 -0.00001 2.12052 A23 2.07716 0.00000 0.00002 -0.00000 0.00002 2.07718 A24 2.08549 0.00000 -0.00002 0.00002 -0.00000 2.08549 A25 2.16779 0.00002 -0.00001 0.00007 0.00006 2.16785 A26 2.02359 0.00001 0.00003 -0.00005 -0.00002 2.02357 A27 2.09175 -0.00000 -0.00002 -0.00003 -0.00004 2.09170 D1 -1.02344 -0.00001 0.00051 0.00002 0.00054 -1.02290 D2 2.10784 0.00001 0.00051 0.00006 0.00057 2.10841 D3 1.08081 -0.00001 0.00056 0.00001 0.00057 1.08138 D4 -2.07110 0.00001 0.00056 0.00004 0.00060 -2.07049 D5 -3.11420 -0.00001 0.00053 -0.00001 0.00052 -3.11368 D6 0.01708 0.00001 0.00053 0.00003 0.00055 0.01763 D7 -3.13731 -0.00025 -0.00002 0.00016 0.00014 -3.13717 D8 -0.02950 0.00036 -0.00003 0.00008 0.00005 -0.02945 D9 0.01444 -0.00027 -0.00002 0.00013 0.00011 0.01455 D10 3.12225 0.00034 -0.00003 0.00005 0.00002 3.12226 D11 3.13930 0.00009 -0.00001 -0.00012 -0.00013 3.13917 D12 -0.00012 0.00005 -0.00001 -0.00012 -0.00013 -0.00025 D13 -0.01212 0.00011 -0.00001 -0.00009 -0.00010 -0.01222 D14 3.13165 0.00007 -0.00001 -0.00009 -0.00010 3.13155 D15 -0.00824 0.00028 0.00003 -0.00007 -0.00004 -0.00827 D16 3.13562 0.00024 0.00005 -0.00007 -0.00002 3.13559 D17 -3.11742 -0.00031 0.00004 0.00001 0.00005 -3.11737 D18 0.02643 -0.00035 0.00006 0.00001 0.00007 0.02650 D19 2.96508 0.00167 0.00001 0.00009 0.00009 2.96517 D20 -0.16431 -0.00030 -0.00013 0.00023 0.00010 -0.16421 D21 -0.20944 0.00226 -0.00000 0.00000 0.00000 -0.20944 D22 2.94435 0.00030 -0.00014 0.00015 0.00001 2.94436 D23 -0.00081 -0.00011 -0.00002 -0.00003 -0.00005 -0.00086 D24 3.13909 -0.00007 -0.00002 0.00006 0.00005 3.13913 D25 3.13844 -0.00007 -0.00003 -0.00003 -0.00007 3.13837 D26 -0.00484 -0.00003 -0.00004 0.00007 0.00003 -0.00481 D27 0.00328 -0.00006 -0.00001 0.00008 0.00006 0.00334 D28 -3.14076 0.00002 -0.00000 0.00006 0.00006 -3.14070 D29 -3.13663 -0.00009 -0.00001 -0.00002 -0.00003 -3.13666 D30 0.00252 -0.00002 0.00000 -0.00004 -0.00003 0.00249 D31 0.00339 0.00006 0.00002 -0.00001 0.00001 0.00340 D32 -3.14039 0.00010 0.00003 -0.00002 0.00001 -3.14038 D33 -3.13577 -0.00002 0.00001 0.00000 0.00001 -3.13576 D34 0.00363 0.00002 0.00001 -0.00000 0.00001 0.00364 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-6.836107D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4139 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3996 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4039 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4827 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.397 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2183 -DE/DX = 0.0 ! ! R17 R(12,14) 1.109 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1145 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.0985 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3394 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1496 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.5027 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6473 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4858 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8644 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3695 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.8875 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7159 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8139 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.8266 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.3594 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1936 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3798 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4266 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2565 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1392 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6042 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4974 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0127 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4898 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2052 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9429 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.8482 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -58.6386 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 120.7704 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.9259 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -118.6651 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -178.4306 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.9784 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7545 -DE/DX = -0.0003 ! ! D8 D(1,2,3,12) -1.6904 -DE/DX = 0.0004 ! ! D9 D(7,2,3,4) 0.8274 -DE/DX = -0.0003 ! ! D10 D(7,2,3,12) 178.8916 -DE/DX = 0.0003 ! ! D11 D(1,2,7,6) 179.8685 -DE/DX = 0.0001 ! ! D12 D(1,2,7,8) -0.0069 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.6944 -DE/DX = 0.0001 ! ! D14 D(3,2,7,8) 179.4303 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.4719 -DE/DX = 0.0003 ! ! D16 D(2,3,4,11) 179.6576 -DE/DX = 0.0002 ! ! D17 D(12,3,4,5) -178.6152 -DE/DX = -0.0003 ! ! D18 D(12,3,4,11) 1.5142 -DE/DX = -0.0003 ! ! D19 D(2,3,12,13) 169.8866 -DE/DX = 0.0017 ! ! D20 D(2,3,12,14) -9.4143 -DE/DX = -0.0003 ! ! D21 D(4,3,12,13) -12.0 -DE/DX = 0.0023 ! ! D22 D(4,3,12,14) 168.699 -DE/DX = 0.0003 ! ! D23 D(3,4,5,6) -0.0466 -DE/DX = -0.0001 ! ! D24 D(3,4,5,10) 179.8566 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 179.8193 -DE/DX = -0.0001 ! ! D26 D(11,4,5,10) -0.2775 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.1877 -DE/DX = -0.0001 ! ! D28 D(4,5,6,9) -179.9522 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.7154 -DE/DX = -0.0001 ! ! D30 D(10,5,6,9) 0.1447 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.1942 -DE/DX = 0.0001 ! ! D32 D(5,6,7,8) -179.931 -DE/DX = 0.0001 ! ! D33 D(9,6,7,2) -179.6666 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00874832 RMS(Int)= 0.00772049 Iteration 2 RMS(Cart)= 0.00021434 RMS(Int)= 0.00771807 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00771807 Iteration 1 RMS(Cart)= 0.00369670 RMS(Int)= 0.00327106 Iteration 2 RMS(Cart)= 0.00156640 RMS(Int)= 0.00364853 Iteration 3 RMS(Cart)= 0.00066403 RMS(Int)= 0.00399967 Iteration 4 RMS(Cart)= 0.00028156 RMS(Int)= 0.00417373 Iteration 5 RMS(Cart)= 0.00011939 RMS(Int)= 0.00425139 Iteration 6 RMS(Cart)= 0.00005063 RMS(Int)= 0.00428497 Iteration 7 RMS(Cart)= 0.00002147 RMS(Int)= 0.00429932 Iteration 8 RMS(Cart)= 0.00000911 RMS(Int)= 0.00430543 Iteration 9 RMS(Cart)= 0.00000386 RMS(Int)= 0.00430803 Iteration 10 RMS(Cart)= 0.00000164 RMS(Int)= 0.00430913 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00430959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033876 -0.473829 0.047808 2 6 0 0.011326 -0.172423 1.531947 3 6 0 1.177474 0.153196 2.262125 4 6 0 1.100483 0.432917 3.635652 5 6 0 -0.117503 0.389987 4.303427 6 6 0 -1.275139 0.070711 3.589503 7 6 0 -1.205642 -0.202129 2.222571 8 1 0 -2.115255 -0.444027 1.678096 9 1 0 -2.236123 0.034389 4.096075 10 1 0 -0.168378 0.602253 5.367596 11 1 0 2.020885 0.682873 4.154522 12 6 0 2.513526 0.206194 1.621265 13 8 0 3.528238 0.577372 2.184641 14 1 0 2.571163 -0.192003 0.587787 15 1 0 0.436269 0.361422 -0.536860 16 1 0 0.643812 -1.354986 -0.184999 17 1 0 -0.978880 -0.671916 -0.315375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514604 0.000000 3 C 2.569859 1.413891 0.000000 4 C 3.851294 2.445050 1.403833 0.000000 5 C 4.345042 2.830901 2.428981 1.389696 0.000000 6 C 3.814925 2.438779 2.789991 2.403519 1.397049 7 C 2.517900 1.399591 2.409784 2.778181 2.421696 8 H 2.697683 2.148831 3.397032 3.865492 3.402787 9 H 4.669009 3.415926 3.876871 3.391719 2.158240 10 H 5.431299 3.917221 3.414224 2.153675 1.086325 11 H 4.706513 3.412880 2.138473 1.085745 2.163482 12 C 3.014442 2.532258 1.482749 2.471001 3.761660 13 O 4.228669 3.654705 2.389984 2.832012 4.220876 14 H 2.609373 2.728478 2.205661 3.441352 4.623161 15 H 1.096083 2.178424 2.902940 4.225653 4.871946 16 H 1.096658 2.178623 2.923666 4.242938 4.875500 17 H 1.093990 2.154670 3.460372 4.599459 4.816943 6 7 8 9 10 6 C 0.000000 7 C 1.395627 0.000000 8 H 2.150402 1.087366 0.000000 9 H 1.086933 2.151244 2.467815 0.000000 10 H 2.160804 3.407951 4.300866 2.492951 0.000000 11 H 3.399671 3.863436 4.950782 4.306514 2.504181 12 C 4.271569 3.789525 4.674573 5.358485 4.624335 13 O 5.030187 4.797778 5.757505 6.097235 4.878196 14 H 4.886038 4.115444 4.818175 5.955614 5.566194 15 H 4.476640 3.260049 3.473478 5.358424 5.940219 16 H 4.467869 3.247453 3.451582 5.343405 5.943210 17 H 3.985892 2.591002 2.305907 4.641166 5.880186 11 12 13 14 15 11 H 0.000000 12 C 2.624368 0.000000 13 O 2.482675 1.218527 0.000000 14 H 3.713464 1.109036 2.014416 0.000000 15 H 4.962197 2.999432 4.124740 2.475659 0.000000 16 H 4.988050 3.032442 4.203465 2.380003 1.764351 17 H 5.551038 4.088832 5.303292 3.694431 1.766207 16 17 16 H 0.000000 17 H 1.765420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4773798 1.5568392 0.9621810 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8896314506 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.007614 0.000108 0.001333 Rot= 0.999997 -0.000323 0.000798 0.002412 Ang= -0.29 deg. 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) = -384.888113019 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007146 -0.000083928 0.000002008 2 6 -0.000021085 -0.000051970 0.000075815 3 6 -0.000278956 0.001847327 -0.000735168 4 6 -0.000238538 0.000778137 -0.000007813 5 6 0.000086355 -0.000128888 -0.000042359 6 6 -0.000021029 0.000059860 -0.000071840 7 6 -0.000019088 -0.000280878 0.000070430 8 1 0.000000365 -0.000056267 0.000021356 9 1 -0.000010048 0.000018672 -0.000009045 10 1 -0.000009664 0.000033566 -0.000006378 11 1 0.000006670 -0.000113464 -0.000055311 12 6 0.001407688 -0.007178193 0.002862652 13 8 -0.000305576 0.001928052 -0.000857383 14 1 -0.000586873 0.003203131 -0.001248534 15 1 -0.000007473 -0.000000491 -0.000005460 16 1 -0.000008990 0.000016626 0.000002642 17 1 -0.000000905 0.000008709 0.000004389 ------------------------------------------------------------------- Cartesian Forces: Max 0.007178193 RMS 0.001277732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295632 RMS 0.000621935 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00133 0.01325 0.01715 0.01927 0.01961 Eigenvalues --- 0.02176 0.02358 0.02407 0.02600 0.02789 Eigenvalues --- 0.04525 0.06032 0.06397 0.11629 0.12248 Eigenvalues --- 0.13155 0.13882 0.14264 0.15123 0.15484 Eigenvalues --- 0.15931 0.17548 0.20368 0.20596 0.21836 Eigenvalues --- 0.21974 0.23091 0.29777 0.31484 0.32136 Eigenvalues --- 0.32464 0.33107 0.34022 0.34172 0.35199 Eigenvalues --- 0.35221 0.35334 0.35555 0.42413 0.43496 Eigenvalues --- 0.47225 0.47575 0.48562 0.868861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.70088567D-04 EMin= 1.32865215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01849215 RMS(Int)= 0.00078587 Iteration 2 RMS(Cart)= 0.00074900 RMS(Int)= 0.00019810 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00019810 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86219 0.00001 0.00000 0.00028 0.00028 2.86247 R2 2.07130 -0.00000 0.00000 0.00006 0.00006 2.07135 R3 2.07238 -0.00002 0.00000 -0.00023 -0.00023 2.07216 R4 2.06734 -0.00000 0.00000 -0.00002 -0.00002 2.06732 R5 2.67187 0.00009 0.00000 0.00032 0.00032 2.67218 R6 2.64484 0.00002 0.00000 0.00030 0.00030 2.64515 R7 2.65286 0.00003 0.00000 0.00022 0.00022 2.65308 R8 2.80199 0.00006 0.00000 -0.00052 -0.00052 2.80147 R9 2.62615 -0.00005 0.00000 -0.00034 -0.00034 2.62581 R10 2.05176 -0.00005 0.00000 -0.00019 -0.00019 2.05157 R11 2.64004 0.00002 0.00000 0.00024 0.00023 2.64028 R12 2.05286 0.00000 0.00000 -0.00004 -0.00004 2.05281 R13 2.63735 -0.00007 0.00000 -0.00019 -0.00019 2.63716 R14 2.05401 0.00000 0.00000 0.00001 0.00001 2.05402 R15 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R16 2.30268 -0.00006 0.00000 0.00003 0.00003 2.30271 R17 2.09577 -0.00002 0.00000 -0.00016 -0.00016 2.09562 A1 1.95682 0.00001 0.00000 0.00096 0.00096 1.95778 A2 1.95648 0.00000 0.00000 0.00025 0.00025 1.95673 A3 1.92576 -0.00001 0.00000 -0.00102 -0.00102 1.92474 A4 1.87011 -0.00000 0.00000 0.00024 0.00024 1.87035 A5 1.87628 -0.00001 0.00000 -0.00048 -0.00048 1.87580 A6 1.87435 0.00001 0.00000 0.00002 0.00002 1.87437 A7 2.14075 0.00001 0.00000 0.00174 0.00174 2.14249 A8 2.08546 -0.00007 0.00000 -0.00178 -0.00178 2.08368 A9 2.05694 0.00006 0.00000 0.00007 0.00006 2.05700 A10 2.10126 -0.00009 0.00000 -0.00044 -0.00046 2.10080 A11 2.12728 0.00001 0.00000 -0.00070 -0.00072 2.12656 A12 2.05463 0.00008 0.00000 0.00109 0.00107 2.05570 A13 2.10837 0.00002 0.00000 0.00045 0.00045 2.10882 A14 2.05664 -0.00008 0.00000 -0.00014 -0.00013 2.05651 A15 2.11817 0.00005 0.00000 -0.00031 -0.00031 2.11786 A16 2.08030 0.00004 0.00000 -0.00008 -0.00008 2.08022 A17 2.10102 -0.00002 0.00000 0.00007 0.00007 2.10110 A18 2.10186 -0.00002 0.00000 0.00001 0.00001 2.10187 A19 2.09894 -0.00000 0.00000 -0.00004 -0.00004 2.09890 A20 2.09680 0.00001 0.00000 0.00020 0.00020 2.09701 A21 2.08744 -0.00001 0.00000 -0.00017 -0.00016 2.08728 A22 2.12052 -0.00003 0.00000 0.00008 0.00008 2.12060 A23 2.07718 0.00003 0.00000 0.00007 0.00007 2.07724 A24 2.08549 0.00000 0.00000 -0.00015 -0.00015 2.08534 A25 2.16688 0.00039 0.00000 0.00343 0.00242 2.16930 A26 2.02279 0.00014 0.00000 0.00190 0.00089 2.02368 A27 2.09086 -0.00017 0.00000 0.00034 -0.00067 2.09019 D1 -1.02336 -0.00006 0.00000 -0.00525 -0.00525 -1.02861 D2 2.10887 0.00004 0.00000 -0.00102 -0.00102 2.10785 D3 1.08092 -0.00005 0.00000 -0.00409 -0.00409 1.07683 D4 -2.07003 0.00005 0.00000 0.00014 0.00014 -2.06989 D5 -3.11414 -0.00005 0.00000 -0.00459 -0.00459 -3.11873 D6 0.01809 0.00005 0.00000 -0.00036 -0.00036 0.01773 D7 3.13420 -0.00000 0.00000 0.01057 0.01057 -3.13841 D8 -0.01281 -0.00002 0.00000 -0.00113 -0.00112 -0.01393 D9 0.00183 -0.00010 0.00000 0.00642 0.00641 0.00824 D10 3.13800 -0.00011 0.00000 -0.00528 -0.00528 3.13272 D11 -3.13988 0.00001 0.00000 -0.00417 -0.00416 3.13915 D12 0.00206 -0.00002 0.00000 -0.00356 -0.00356 -0.00150 D13 -0.00720 0.00011 0.00000 -0.00013 -0.00013 -0.00733 D14 3.13473 0.00008 0.00000 0.00048 0.00048 3.13521 D15 0.00478 0.00005 0.00000 -0.00875 -0.00875 -0.00397 D16 -3.13642 -0.00002 0.00000 -0.00810 -0.00810 3.13866 D17 -3.13161 0.00006 0.00000 0.00248 0.00248 -3.12913 D18 0.01037 -0.00001 0.00000 0.00312 0.00313 0.01349 D19 3.04215 -0.00202 0.00000 0.01141 0.01141 3.05356 D20 -0.17807 0.00330 0.00000 0.09531 0.09531 -0.08276 D21 -0.10472 -0.00203 0.00000 0.00000 0.00000 -0.10472 D22 2.95825 0.00328 0.00000 0.08390 0.08390 3.04215 D23 -0.00605 0.00000 0.00000 0.00455 0.00455 -0.00151 D24 3.13562 -0.00000 0.00000 0.00494 0.00494 3.14056 D25 3.13514 0.00007 0.00000 0.00387 0.00388 3.13902 D26 -0.00637 0.00007 0.00000 0.00427 0.00427 -0.00210 D27 0.00072 0.00001 0.00000 0.00177 0.00177 0.00250 D28 -3.13980 -0.00001 0.00000 -0.00044 -0.00044 -3.14024 D29 -3.14095 0.00001 0.00000 0.00138 0.00138 -3.13957 D30 0.00171 -0.00001 0.00000 -0.00084 -0.00083 0.00088 D31 0.00604 -0.00006 0.00000 -0.00400 -0.00400 0.00204 D32 -3.13590 -0.00003 0.00000 -0.00461 -0.00461 -3.14051 D33 -3.13662 -0.00005 0.00000 -0.00180 -0.00180 -3.13842 D34 0.00463 -0.00001 0.00000 -0.00241 -0.00241 0.00222 Item Value Threshold Converged? Maximum Force 0.003554 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.133388 0.001800 NO RMS Displacement 0.018489 0.001200 NO Predicted change in Energy=-2.900595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035532 -0.482761 0.050225 2 6 0 0.013160 -0.172671 1.532731 3 6 0 1.178897 0.152708 2.263996 4 6 0 1.100815 0.427826 3.638511 5 6 0 -0.118428 0.390730 4.303966 6 6 0 -1.276247 0.076539 3.587842 7 6 0 -1.205028 -0.199073 2.221660 8 1 0 -2.114173 -0.441142 1.676470 9 1 0 -2.238411 0.044335 4.092466 10 1 0 -0.170413 0.603904 5.367877 11 1 0 2.021653 0.670223 4.159977 12 6 0 2.516168 0.195587 1.625563 13 8 0 3.534954 0.554664 2.189469 14 1 0 2.557294 -0.121417 0.563681 15 1 0 0.436680 0.348959 -0.540357 16 1 0 0.645278 -1.365165 -0.177743 17 1 0 -0.977601 -0.683246 -0.310549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514754 0.000000 3 C 2.571359 1.414058 0.000000 4 C 3.852245 2.444974 1.403951 0.000000 5 C 4.345228 2.830986 2.429236 1.389518 0.000000 6 C 3.814226 2.438885 2.790359 2.403413 1.397174 7 C 2.516863 1.399751 2.410112 2.778017 2.421686 8 H 2.695856 2.149019 3.397374 3.865340 3.402755 9 H 4.667801 3.415979 3.877246 3.391691 2.158482 10 H 5.431453 3.917284 3.414424 2.153539 1.086302 11 H 4.707878 3.412761 2.138412 1.085645 2.163052 12 C 3.015858 2.531656 1.482474 2.471663 3.762050 13 O 4.230670 3.655591 2.391260 2.835638 4.224354 14 H 2.598748 2.722921 2.205945 3.446386 4.627258 15 H 1.096114 2.179257 2.907541 4.232048 4.876203 16 H 1.096538 2.178838 2.924171 4.241005 4.873616 17 H 1.093979 2.154060 3.460864 4.598844 4.815117 6 7 8 9 10 6 C 0.000000 7 C 1.395524 0.000000 8 H 2.150222 1.087370 0.000000 9 H 1.086941 2.151057 2.467420 0.000000 10 H 2.160904 3.407914 4.300791 2.493271 0.000000 11 H 3.399403 3.863187 4.950555 4.306325 2.503712 12 C 4.271666 3.789246 4.674192 5.358592 4.624863 13 O 5.033061 4.799643 5.759117 6.100292 4.882053 14 H 4.886796 4.112176 4.812809 5.956390 5.571963 15 H 4.477763 3.259491 3.470653 5.358354 5.944812 16 H 4.466588 3.246619 3.450579 5.342007 5.941085 17 H 3.982953 2.588094 2.301881 4.637409 5.878165 11 12 13 14 15 11 H 0.000000 12 C 2.625468 0.000000 13 O 2.487235 1.218544 0.000000 14 H 3.721149 1.108952 2.013974 0.000000 15 H 4.970764 3.006494 4.134436 2.436628 0.000000 16 H 4.985281 3.031186 4.199960 2.398421 1.764433 17 H 5.550947 4.089902 5.305248 3.684483 1.765914 16 17 16 H 0.000000 17 H 1.765329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4774265 1.5558188 0.9616319 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8494208004 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.006446 -0.005620 0.001285 Rot= 0.999998 0.000364 0.000546 0.001855 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888398924 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006519 -0.000012221 0.000007937 2 6 -0.000155314 0.000049938 0.000015688 3 6 0.000284909 -0.001653987 0.000250217 4 6 -0.000137459 0.000807925 -0.000104427 5 6 -0.000067041 0.000062219 -0.000093537 6 6 0.000025039 -0.000013574 -0.000005434 7 6 0.000052592 0.000000435 0.000064495 8 1 0.000018666 -0.000021171 0.000007738 9 1 0.000008534 0.000004211 0.000017673 10 1 -0.000001678 -0.000022897 0.000018523 11 1 0.000093276 -0.000002966 -0.000049603 12 6 -0.000059028 0.001668001 -0.000617269 13 8 -0.000010902 -0.000933192 0.000424978 14 1 -0.000091697 0.000033330 0.000061256 15 1 -0.000007766 0.000018010 0.000014167 16 1 0.000038152 0.000016027 0.000021135 17 1 0.000003200 -0.000000089 -0.000033539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668001 RMS 0.000392647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101719 RMS 0.000175460 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-2.90D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.2194D+00 3.8930D-01 Trust test= 9.86D-01 RLast= 1.30D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.01329 0.01728 0.01926 0.01963 Eigenvalues --- 0.02178 0.02356 0.02416 0.02597 0.02788 Eigenvalues --- 0.04496 0.06035 0.06394 0.11629 0.12248 Eigenvalues --- 0.13158 0.13879 0.14265 0.15134 0.15490 Eigenvalues --- 0.15931 0.17579 0.20373 0.20607 0.21842 Eigenvalues --- 0.21980 0.23107 0.29792 0.31488 0.32137 Eigenvalues --- 0.32464 0.33107 0.34022 0.34173 0.35199 Eigenvalues --- 0.35221 0.35334 0.35558 0.42413 0.43496 Eigenvalues --- 0.47226 0.47575 0.48562 0.868861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.96894788D-06 EMin= 1.32776967D-03 Quartic linear search produced a step of 0.00529. Iteration 1 RMS(Cart)= 0.00446950 RMS(Int)= 0.00002200 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86247 -0.00001 0.00000 -0.00008 -0.00008 2.86239 R2 2.07135 0.00000 0.00000 0.00021 0.00021 2.07156 R3 2.07216 0.00000 -0.00000 -0.00012 -0.00013 2.07203 R4 2.06732 0.00001 -0.00000 0.00002 0.00002 2.06734 R5 2.67218 -0.00000 0.00000 -0.00001 -0.00001 2.67218 R6 2.64515 -0.00002 0.00000 -0.00012 -0.00012 2.64503 R7 2.65308 -0.00003 0.00000 0.00014 0.00014 2.65323 R8 2.80147 -0.00007 -0.00000 -0.00004 -0.00004 2.80143 R9 2.62581 -0.00001 -0.00000 -0.00007 -0.00007 2.62574 R10 2.05157 0.00005 -0.00000 0.00014 0.00013 2.05171 R11 2.64028 -0.00005 0.00000 -0.00016 -0.00016 2.64012 R12 2.05281 0.00001 -0.00000 0.00005 0.00005 2.05287 R13 2.63716 -0.00001 -0.00000 0.00001 0.00000 2.63716 R14 2.05402 0.00000 0.00000 -0.00000 -0.00000 2.05402 R15 2.05483 -0.00002 0.00000 -0.00006 -0.00006 2.05477 R16 2.30271 -0.00009 0.00000 -0.00009 -0.00009 2.30263 R17 2.09562 -0.00007 -0.00000 -0.00031 -0.00031 2.09531 A1 1.95778 -0.00004 0.00001 -0.00079 -0.00078 1.95700 A2 1.95673 -0.00004 0.00000 0.00017 0.00017 1.95690 A3 1.92474 0.00006 -0.00001 0.00071 0.00071 1.92544 A4 1.87035 0.00002 0.00000 -0.00028 -0.00028 1.87007 A5 1.87580 -0.00001 -0.00000 -0.00019 -0.00019 1.87561 A6 1.87437 0.00001 0.00000 0.00038 0.00038 1.87475 A7 2.14249 -0.00011 0.00001 -0.00069 -0.00068 2.14182 A8 2.08368 0.00013 -0.00001 0.00067 0.00066 2.08435 A9 2.05700 -0.00002 0.00000 0.00001 0.00001 2.05701 A10 2.10080 0.00001 -0.00000 -0.00008 -0.00008 2.10072 A11 2.12656 0.00021 -0.00000 0.00155 0.00154 2.12810 A12 2.05570 -0.00021 0.00001 -0.00147 -0.00146 2.05424 A13 2.10882 -0.00000 0.00000 0.00001 0.00002 2.10883 A14 2.05651 -0.00009 -0.00000 -0.00076 -0.00076 2.05574 A15 2.11786 0.00010 -0.00000 0.00075 0.00075 2.11861 A16 2.08022 0.00000 -0.00000 0.00002 0.00002 2.08024 A17 2.10110 0.00000 0.00000 0.00005 0.00005 2.10115 A18 2.10187 -0.00001 0.00000 -0.00007 -0.00007 2.10180 A19 2.09890 -0.00000 -0.00000 -0.00000 -0.00001 2.09889 A20 2.09701 -0.00002 0.00000 -0.00011 -0.00011 2.09690 A21 2.08728 0.00002 -0.00000 0.00011 0.00011 2.08739 A22 2.12060 0.00002 0.00000 0.00005 0.00005 2.12065 A23 2.07724 -0.00001 0.00000 -0.00003 -0.00003 2.07721 A24 2.08534 -0.00000 -0.00000 -0.00002 -0.00002 2.08532 A25 2.16930 -0.00025 0.00001 -0.00135 -0.00134 2.16796 A26 2.02368 0.00004 0.00000 0.00034 0.00034 2.02401 A27 2.09019 0.00022 -0.00000 0.00101 0.00100 2.09120 D1 -1.02861 -0.00001 -0.00003 -0.01113 -0.01116 -1.03977 D2 2.10785 0.00001 -0.00001 -0.01146 -0.01147 2.09638 D3 1.07683 -0.00005 -0.00002 -0.01194 -0.01196 1.06487 D4 -2.06989 -0.00003 0.00000 -0.01226 -0.01226 -2.08215 D5 -3.11873 -0.00001 -0.00002 -0.01086 -0.01088 -3.12962 D6 0.01773 0.00001 -0.00000 -0.01119 -0.01119 0.00654 D7 -3.13841 -0.00014 0.00006 -0.00140 -0.00134 -3.13975 D8 -0.01393 0.00016 -0.00001 -0.00098 -0.00098 -0.01491 D9 0.00824 -0.00016 0.00003 -0.00108 -0.00104 0.00720 D10 3.13272 0.00014 -0.00003 -0.00066 -0.00069 3.13204 D11 3.13915 0.00006 -0.00002 0.00154 0.00152 3.14067 D12 -0.00150 0.00004 -0.00002 0.00168 0.00166 0.00016 D13 -0.00733 0.00008 -0.00000 0.00123 0.00123 -0.00610 D14 3.13521 0.00006 0.00000 0.00136 0.00137 3.13658 D15 -0.00397 0.00014 -0.00005 -0.00002 -0.00007 -0.00404 D16 3.13866 0.00012 -0.00004 -0.00001 -0.00006 3.13860 D17 -3.12913 -0.00015 0.00001 -0.00045 -0.00044 -3.12957 D18 0.01349 -0.00017 0.00002 -0.00045 -0.00043 0.01307 D19 3.05356 0.00080 0.00006 -0.00042 -0.00036 3.05320 D20 -0.08276 -0.00012 0.00050 0.00015 0.00065 -0.08211 D21 -0.10472 0.00110 0.00000 0.00000 0.00000 -0.10472 D22 3.04215 0.00018 0.00044 0.00057 0.00101 3.04316 D23 -0.00151 -0.00003 0.00002 0.00099 0.00101 -0.00049 D24 3.14056 -0.00005 0.00003 -0.00035 -0.00032 3.14024 D25 3.13902 -0.00001 0.00002 0.00098 0.00100 3.14002 D26 -0.00210 -0.00003 0.00002 -0.00035 -0.00033 -0.00243 D27 0.00250 -0.00005 0.00001 -0.00084 -0.00083 0.00167 D28 -3.14024 -0.00001 -0.00000 -0.00110 -0.00110 -3.14133 D29 -3.13957 -0.00003 0.00001 0.00050 0.00050 -3.13907 D30 0.00088 0.00000 -0.00000 0.00024 0.00024 0.00112 D31 0.00204 0.00002 -0.00002 -0.00028 -0.00031 0.00173 D32 -3.14051 0.00005 -0.00002 -0.00042 -0.00044 -3.14095 D33 -3.13842 -0.00001 -0.00001 -0.00003 -0.00004 -3.13846 D34 0.00222 0.00001 -0.00001 -0.00017 -0.00018 0.00204 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.019774 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-1.493365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034902 -0.482107 0.049767 2 6 0 0.012372 -0.173014 1.532435 3 6 0 1.178625 0.151278 2.263353 4 6 0 1.100980 0.427218 3.637805 5 6 0 -0.118230 0.392068 4.303352 6 6 0 -1.276289 0.077850 3.587789 7 6 0 -1.205520 -0.198769 2.221785 8 1 0 -2.114824 -0.441257 1.677111 9 1 0 -2.238251 0.046183 4.092829 10 1 0 -0.169872 0.605562 5.367244 11 1 0 2.022648 0.668612 4.158418 12 6 0 2.516712 0.193148 1.626617 13 8 0 3.534095 0.552083 2.193040 14 1 0 2.559196 -0.123191 0.564760 15 1 0 0.426216 0.354608 -0.540559 16 1 0 0.653964 -1.357398 -0.180189 17 1 0 -0.976593 -0.692873 -0.309775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514712 0.000000 3 C 2.570845 1.414055 0.000000 4 C 3.851936 2.444981 1.404026 0.000000 5 C 4.345183 2.830964 2.429281 1.389482 0.000000 6 C 3.814496 2.438865 2.790363 2.403325 1.397092 7 C 2.517258 1.399688 2.410064 2.777934 2.421613 8 H 2.696524 2.148918 3.397291 3.865226 3.402640 9 H 4.668262 3.415987 3.877250 3.391563 2.158343 10 H 5.431438 3.917289 3.414521 2.153562 1.086330 11 H 4.707048 3.412526 2.138055 1.085717 2.163525 12 C 3.016920 2.532719 1.482452 2.470620 3.761302 13 O 4.231728 3.655776 2.390362 2.832487 4.221196 14 H 2.601172 2.724920 2.206020 3.445714 4.627220 15 H 1.096223 2.178751 2.910220 4.233120 4.874556 16 H 1.096472 2.178873 2.919293 4.238131 4.874326 17 H 1.093990 2.154540 3.461003 4.599381 4.816101 6 7 8 9 10 6 C 0.000000 7 C 1.395527 0.000000 8 H 2.150187 1.087338 0.000000 9 H 1.086940 2.151126 2.467494 0.000000 10 H 2.160809 3.407848 4.300668 2.493036 0.000000 11 H 3.399648 3.863155 4.950492 4.306621 2.504472 12 C 4.271574 3.789833 4.675056 5.358495 4.623863 13 O 5.030906 4.798808 5.758750 6.097960 4.878299 14 H 4.887746 4.113943 4.815076 5.957470 5.571601 15 H 4.474190 3.255661 3.465306 5.353764 5.943099 16 H 4.470288 3.251089 3.457610 5.347301 5.941879 17 H 3.984324 2.589467 2.303606 4.639063 5.879224 11 12 13 14 15 11 H 0.000000 12 C 2.623010 0.000000 13 O 2.482088 1.218498 0.000000 14 H 3.718765 1.108790 2.014378 0.000000 15 H 4.972683 3.015442 4.143727 2.449413 0.000000 16 H 4.980113 3.023007 4.192075 2.389168 1.764285 17 H 5.551021 4.091189 5.306628 3.686617 1.765885 16 17 16 H 0.000000 17 H 1.765531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4767293 1.5566336 0.9618362 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8719719131 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.000810 -0.000094 0.000144 Rot= 1.000000 0.000017 0.000148 0.000309 Ang= 0.04 deg. 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) = -384.888400036 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041811 0.000003895 -0.000018536 2 6 -0.000001759 -0.000003241 -0.000028486 3 6 0.000207127 -0.001599009 0.000454276 4 6 -0.000123716 0.000799233 -0.000171632 5 6 -0.000004511 0.000003679 0.000013609 6 6 -0.000009966 -0.000016758 -0.000026746 7 6 0.000012706 0.000007584 0.000034398 8 1 -0.000003834 -0.000004989 -0.000013252 9 1 -0.000000142 0.000006285 0.000001973 10 1 -0.000000430 -0.000000479 -0.000000591 11 1 -0.000005649 -0.000000217 -0.000008978 12 6 -0.000309609 0.001803730 -0.000513690 13 8 0.000208660 -0.000982823 0.000264223 14 1 -0.000001104 -0.000010793 -0.000020329 15 1 -0.000001740 0.000007473 0.000020494 16 1 -0.000010184 -0.000012120 0.000006891 17 1 0.000002340 -0.000001450 0.000006375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803730 RMS 0.000400722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137908 RMS 0.000171567 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 60 out of 61 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 DE= -1.11D-06 DEPred=-1.49D-06 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.2194D+00 8.6101D-02 Trust test= 7.44D-01 RLast= 2.87D-02 DXMaxT set to 7.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00147 0.01328 0.01728 0.01925 0.01966 Eigenvalues --- 0.02175 0.02355 0.02398 0.02589 0.02786 Eigenvalues --- 0.04488 0.06034 0.06420 0.11601 0.12241 Eigenvalues --- 0.13204 0.13828 0.14227 0.15024 0.15398 Eigenvalues --- 0.15951 0.18554 0.20305 0.20656 0.21842 Eigenvalues --- 0.22759 0.23411 0.30357 0.31555 0.32457 Eigenvalues --- 0.32694 0.33127 0.34022 0.34249 0.35199 Eigenvalues --- 0.35223 0.35347 0.35696 0.42562 0.43542 Eigenvalues --- 0.47197 0.47524 0.48573 0.869251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.51561959D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78089 0.21911 Iteration 1 RMS(Cart)= 0.00101912 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86239 -0.00001 0.00002 -0.00003 -0.00001 2.86238 R2 2.07156 -0.00001 -0.00005 -0.00001 -0.00005 2.07151 R3 2.07203 0.00000 0.00003 -0.00000 0.00002 2.07206 R4 2.06734 -0.00000 -0.00000 -0.00000 -0.00001 2.06734 R5 2.67218 -0.00003 0.00000 -0.00000 -0.00000 2.67218 R6 2.64503 -0.00001 0.00003 -0.00004 -0.00002 2.64501 R7 2.65323 -0.00001 -0.00003 -0.00003 -0.00007 2.65316 R8 2.80143 0.00005 0.00001 0.00010 0.00011 2.80153 R9 2.62574 0.00002 0.00001 0.00001 0.00003 2.62577 R10 2.05171 -0.00001 -0.00003 0.00002 -0.00001 2.05170 R11 2.64012 0.00002 0.00003 -0.00000 0.00003 2.64015 R12 2.05287 -0.00000 -0.00001 0.00001 -0.00000 2.05287 R13 2.63716 -0.00001 -0.00000 -0.00003 -0.00003 2.63713 R14 2.05402 0.00000 0.00000 -0.00000 0.00000 2.05402 R15 2.05477 0.00001 0.00001 0.00002 0.00003 2.05480 R16 2.30263 0.00001 0.00002 -0.00004 -0.00002 2.30261 R17 2.09531 0.00002 0.00007 0.00000 0.00007 2.09538 A1 1.95700 -0.00002 0.00017 -0.00022 -0.00005 1.95695 A2 1.95690 -0.00000 -0.00004 -0.00005 -0.00009 1.95681 A3 1.92544 -0.00000 -0.00015 0.00011 -0.00005 1.92540 A4 1.87007 0.00002 0.00006 0.00013 0.00019 1.87026 A5 1.87561 0.00001 0.00004 0.00002 0.00007 1.87568 A6 1.87475 -0.00000 -0.00008 0.00002 -0.00006 1.87470 A7 2.14182 -0.00005 0.00015 -0.00027 -0.00013 2.14169 A8 2.08435 0.00004 -0.00015 0.00027 0.00013 2.08447 A9 2.05701 0.00001 -0.00000 0.00000 -0.00000 2.05701 A10 2.10072 0.00001 0.00002 0.00002 0.00004 2.10076 A11 2.12810 -0.00012 -0.00034 -0.00018 -0.00051 2.12759 A12 2.05424 0.00012 0.00032 0.00015 0.00047 2.05472 A13 2.10883 -0.00001 -0.00000 -0.00003 -0.00004 2.10880 A14 2.05574 -0.00000 0.00017 -0.00017 -0.00000 2.05574 A15 2.11861 0.00001 -0.00016 0.00020 0.00004 2.11864 A16 2.08024 -0.00000 -0.00000 0.00001 0.00001 2.08024 A17 2.10115 0.00000 -0.00001 0.00002 0.00001 2.10116 A18 2.10180 0.00000 0.00002 -0.00003 -0.00001 2.10178 A19 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09890 A20 2.09690 -0.00000 0.00002 -0.00006 -0.00004 2.09686 A21 2.08739 0.00001 -0.00002 0.00006 0.00004 2.08743 A22 2.12065 -0.00000 -0.00001 -0.00000 -0.00001 2.12064 A23 2.07721 -0.00001 0.00001 -0.00006 -0.00005 2.07716 A24 2.08532 0.00001 0.00000 0.00006 0.00006 2.08539 A25 2.16796 0.00008 0.00029 0.00002 0.00032 2.16828 A26 2.02401 -0.00004 -0.00007 -0.00020 -0.00027 2.02375 A27 2.09120 -0.00004 -0.00022 0.00017 -0.00005 2.09115 D1 -1.03977 -0.00000 0.00245 0.00001 0.00246 -1.03732 D2 2.09638 0.00000 0.00251 0.00008 0.00259 2.09897 D3 1.06487 0.00000 0.00262 -0.00001 0.00261 1.06748 D4 -2.08215 0.00001 0.00269 0.00005 0.00274 -2.07941 D5 -3.12962 -0.00000 0.00238 0.00005 0.00244 -3.12718 D6 0.00654 0.00001 0.00245 0.00012 0.00257 0.00911 D7 -3.13975 -0.00012 0.00029 -0.00012 0.00017 -3.13958 D8 -0.01491 0.00018 0.00022 -0.00016 0.00005 -0.01486 D9 0.00720 -0.00013 0.00023 -0.00019 0.00004 0.00724 D10 3.13204 0.00017 0.00015 -0.00023 -0.00008 3.13196 D11 3.14067 0.00004 -0.00033 0.00019 -0.00014 3.14053 D12 0.00016 0.00002 -0.00036 0.00018 -0.00018 -0.00002 D13 -0.00610 0.00005 -0.00027 0.00026 -0.00001 -0.00611 D14 3.13658 0.00003 -0.00030 0.00024 -0.00005 3.13652 D15 -0.00404 0.00014 0.00001 -0.00007 -0.00005 -0.00409 D16 3.13860 0.00012 0.00001 -0.00001 0.00001 3.13861 D17 -3.12957 -0.00015 0.00010 -0.00003 0.00007 -3.12950 D18 0.01307 -0.00017 0.00009 0.00003 0.00013 0.01319 D19 3.05320 0.00084 0.00008 0.00004 0.00012 3.05332 D20 -0.08211 -0.00015 -0.00014 0.00011 -0.00003 -0.08214 D21 -0.10472 0.00114 -0.00000 0.00000 0.00000 -0.10472 D22 3.04316 0.00014 -0.00022 0.00007 -0.00015 3.04301 D23 -0.00049 -0.00005 -0.00022 0.00027 0.00004 -0.00045 D24 3.14024 -0.00004 0.00007 -0.00003 0.00004 3.14028 D25 3.14002 -0.00004 -0.00022 0.00020 -0.00002 3.14000 D26 -0.00243 -0.00002 0.00007 -0.00010 -0.00003 -0.00246 D27 0.00167 -0.00003 0.00018 -0.00020 -0.00002 0.00164 D28 -3.14133 0.00001 0.00024 -0.00012 0.00012 -3.14121 D29 -3.13907 -0.00005 -0.00011 0.00010 -0.00001 -3.13908 D30 0.00112 -0.00001 -0.00005 0.00018 0.00013 0.00124 D31 0.00173 0.00003 0.00007 -0.00006 0.00001 0.00174 D32 -3.14095 0.00005 0.00010 -0.00005 0.00005 -3.14090 D33 -3.13846 -0.00001 0.00001 -0.00014 -0.00013 -3.13860 D34 0.00204 0.00001 0.00004 -0.00013 -0.00009 0.00195 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005019 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-1.254672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035291 -0.482106 0.049928 2 6 0 0.012422 -0.172943 1.532572 3 6 0 1.178575 0.151578 2.263547 4 6 0 1.100880 0.427402 3.637984 5 6 0 -0.118359 0.391972 4.303491 6 6 0 -1.276344 0.077534 3.587872 7 6 0 -1.205482 -0.198996 2.221871 8 1 0 -2.114702 -0.441623 1.677088 9 1 0 -2.238310 0.045769 4.092896 10 1 0 -0.170093 0.605410 5.367389 11 1 0 2.022493 0.668983 4.158601 12 6 0 2.516428 0.193484 1.626193 13 8 0 3.534249 0.552364 2.191839 14 1 0 2.558177 -0.123040 0.564324 15 1 0 0.428872 0.353734 -0.540077 16 1 0 0.652470 -1.358886 -0.179475 17 1 0 -0.976435 -0.690635 -0.310259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514707 0.000000 3 C 2.570752 1.414054 0.000000 4 C 3.851861 2.444978 1.403992 0.000000 5 C 4.345160 2.830940 2.429238 1.389496 0.000000 6 C 3.814528 2.438834 2.790330 2.403354 1.397108 7 C 2.517341 1.399679 2.410055 2.777959 2.421615 8 H 2.696620 2.148891 3.397278 3.865267 3.402684 9 H 4.668351 3.415976 3.877217 3.391575 2.158333 10 H 5.431415 3.917265 3.414484 2.153579 1.086330 11 H 4.706928 3.412514 2.138021 1.085713 2.163556 12 C 3.016135 2.532405 1.482507 2.470991 3.761572 13 O 4.230912 3.655676 2.390601 2.833414 4.222125 14 H 2.599709 2.724126 2.205918 3.445879 4.627143 15 H 1.096194 2.178691 2.909163 4.232401 4.874533 16 H 1.096485 2.178814 2.920043 4.238501 4.874081 17 H 1.093987 2.154500 3.460906 4.599334 4.816121 6 7 8 9 10 6 C 0.000000 7 C 1.395510 0.000000 8 H 2.150224 1.087354 0.000000 9 H 1.086940 2.151134 2.467581 0.000000 10 H 2.160816 3.407842 4.300710 2.493001 0.000000 11 H 3.399686 3.863176 4.950529 4.306641 2.504524 12 C 4.271621 3.789655 4.674753 5.358543 4.624243 13 O 5.031518 4.799009 5.758787 6.098614 4.879455 14 H 4.887291 4.113193 4.814098 5.956979 5.571672 15 H 4.474819 3.256529 3.466725 5.354731 5.943084 16 H 4.469511 3.250199 3.456218 5.346290 5.941614 17 H 3.984401 2.589567 2.303738 4.639224 5.879253 11 12 13 14 15 11 H 0.000000 12 C 2.623579 0.000000 13 O 2.483377 1.218487 0.000000 14 H 3.719286 1.108826 2.014371 0.000000 15 H 4.971578 3.012689 4.140795 2.445599 0.000000 16 H 4.980776 3.024009 4.192930 2.390036 1.764398 17 H 5.550932 4.090428 5.305828 3.685179 1.765903 16 17 16 H 0.000000 17 H 1.765501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4771384 1.5564076 0.9618117 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8704957705 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000372 -0.000076 -0.000051 Rot= 1.000000 0.000005 -0.000046 -0.000053 Ang= 0.01 deg. 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) = -384.888400155 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004847 0.000003208 -0.000004559 2 6 0.000001671 -0.000002391 -0.000004495 3 6 0.000233095 -0.001613842 0.000388901 4 6 -0.000103220 0.000810639 -0.000172086 5 6 -0.000004909 -0.000001760 0.000006635 6 6 0.000000481 -0.000003361 -0.000005645 7 6 0.000000077 0.000000838 0.000002057 8 1 -0.000000433 -0.000001765 -0.000002290 9 1 -0.000000464 0.000001067 0.000000016 10 1 0.000000719 -0.000000041 -0.000001234 11 1 -0.000000634 0.000001132 -0.000000785 12 6 -0.000314433 0.001779347 -0.000518506 13 8 0.000182432 -0.000970421 0.000303986 14 1 0.000007920 0.000001344 0.000003734 15 1 -0.000003780 -0.000001535 0.000002271 16 1 -0.000002045 -0.000001362 0.000000153 17 1 -0.000001324 -0.000001097 0.000001846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779347 RMS 0.000398748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133636 RMS 0.000169110 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 60 out of 61 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= -1.19D-07 DEPred=-1.25D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 6.38D-03 DXMaxT set to 7.25D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00149 0.01327 0.01726 0.01926 0.01963 Eigenvalues --- 0.02171 0.02357 0.02398 0.02591 0.02787 Eigenvalues --- 0.04515 0.06033 0.06380 0.11600 0.12242 Eigenvalues --- 0.13174 0.13775 0.14418 0.15084 0.15436 Eigenvalues --- 0.15935 0.18383 0.20396 0.20652 0.21907 Eigenvalues --- 0.22895 0.24091 0.30239 0.31465 0.32462 Eigenvalues --- 0.33021 0.33155 0.34022 0.34606 0.35198 Eigenvalues --- 0.35236 0.35376 0.35779 0.42516 0.43773 Eigenvalues --- 0.47332 0.47653 0.48621 0.868811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.23708383D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87556 0.10533 0.01912 Iteration 1 RMS(Cart)= 0.00007352 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86238 0.00000 0.00000 -0.00000 -0.00000 2.86238 R2 2.07151 -0.00000 0.00000 -0.00001 -0.00001 2.07150 R3 2.07206 -0.00000 -0.00000 -0.00000 -0.00000 2.07205 R4 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R5 2.67218 0.00001 0.00000 0.00001 0.00001 2.67218 R6 2.64501 0.00000 0.00000 0.00000 0.00001 2.64502 R7 2.65316 -0.00000 0.00001 -0.00001 -0.00000 2.65316 R8 2.80153 0.00000 -0.00001 0.00001 -0.00000 2.80153 R9 2.62577 0.00000 -0.00000 0.00001 0.00001 2.62577 R10 2.05170 -0.00000 -0.00000 -0.00000 -0.00000 2.05170 R11 2.64015 0.00000 -0.00000 0.00000 0.00000 2.64015 R12 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05286 R13 2.63713 -0.00000 0.00000 -0.00001 -0.00001 2.63713 R14 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R15 2.05480 0.00000 -0.00000 0.00001 0.00000 2.05480 R16 2.30261 0.00001 0.00000 0.00001 0.00001 2.30262 R17 2.09538 -0.00000 -0.00000 -0.00000 -0.00001 2.09537 A1 1.95695 0.00000 0.00002 -0.00001 0.00001 1.95696 A2 1.95681 0.00000 0.00001 0.00001 0.00002 1.95683 A3 1.92540 -0.00001 -0.00001 -0.00004 -0.00005 1.92535 A4 1.87026 0.00000 -0.00002 0.00005 0.00003 1.87029 A5 1.87568 0.00000 -0.00000 0.00000 -0.00000 1.87567 A6 1.87470 -0.00000 0.00000 -0.00001 -0.00001 1.87468 A7 2.14169 0.00001 0.00003 0.00002 0.00005 2.14174 A8 2.08447 -0.00001 -0.00003 -0.00002 -0.00004 2.08443 A9 2.05701 -0.00000 -0.00000 -0.00001 -0.00001 2.05700 A10 2.10076 0.00000 -0.00000 0.00000 -0.00000 2.10076 A11 2.12759 0.00001 0.00003 -0.00001 0.00002 2.12761 A12 2.05472 -0.00001 -0.00003 0.00001 -0.00002 2.05469 A13 2.10880 -0.00000 0.00000 0.00001 0.00001 2.10881 A14 2.05574 -0.00000 0.00001 -0.00002 -0.00001 2.05574 A15 2.11864 0.00000 -0.00002 0.00002 -0.00000 2.11864 A16 2.08024 -0.00000 -0.00000 -0.00001 -0.00001 2.08023 A17 2.10116 -0.00000 -0.00000 -0.00000 -0.00001 2.10115 A18 2.10178 0.00000 0.00000 0.00001 0.00002 2.10180 A19 2.09890 0.00000 -0.00000 0.00000 0.00000 2.09890 A20 2.09686 -0.00000 0.00001 -0.00002 -0.00001 2.09685 A21 2.08743 -0.00000 -0.00001 0.00001 0.00001 2.08743 A22 2.12064 0.00000 0.00000 0.00001 0.00001 2.12065 A23 2.07716 -0.00000 0.00001 -0.00002 -0.00001 2.07715 A24 2.08539 0.00000 -0.00001 0.00001 0.00000 2.08539 A25 2.16828 0.00000 -0.00001 0.00002 0.00001 2.16828 A26 2.02375 0.00001 0.00003 0.00002 0.00005 2.02379 A27 2.09115 -0.00001 -0.00001 -0.00004 -0.00005 2.09110 D1 -1.03732 -0.00001 -0.00009 -0.00003 -0.00013 -1.03744 D2 2.09897 0.00000 -0.00010 -0.00004 -0.00015 2.09883 D3 1.06748 -0.00000 -0.00010 0.00003 -0.00006 1.06742 D4 -2.07941 0.00001 -0.00011 0.00002 -0.00008 -2.07950 D5 -3.12718 -0.00001 -0.00010 -0.00000 -0.00010 -3.12728 D6 0.00911 0.00000 -0.00011 -0.00001 -0.00012 0.00899 D7 -3.13958 -0.00013 0.00000 0.00003 0.00003 -3.13955 D8 -0.01486 0.00018 0.00001 -0.00006 -0.00005 -0.01491 D9 0.00724 -0.00014 0.00002 0.00004 0.00005 0.00729 D10 3.13196 0.00017 0.00002 -0.00006 -0.00003 3.13193 D11 3.14053 0.00004 -0.00001 0.00000 -0.00001 3.14052 D12 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00003 D13 -0.00611 0.00005 -0.00002 -0.00001 -0.00003 -0.00614 D14 3.13652 0.00003 -0.00002 -0.00000 -0.00002 3.13650 D15 -0.00409 0.00014 0.00001 -0.00004 -0.00003 -0.00412 D16 3.13861 0.00012 0.00000 -0.00001 -0.00001 3.13860 D17 -3.12950 -0.00015 0.00000 0.00005 0.00005 -3.12946 D18 0.01319 -0.00017 -0.00001 0.00008 0.00007 0.01326 D19 3.05332 0.00083 -0.00001 0.00009 0.00008 3.05340 D20 -0.08214 -0.00015 -0.00001 0.00004 0.00003 -0.08211 D21 -0.10472 0.00113 -0.00000 0.00000 0.00000 -0.10472 D22 3.04301 0.00015 -0.00000 -0.00005 -0.00005 3.04296 D23 -0.00045 -0.00006 -0.00002 0.00002 -0.00001 -0.00045 D24 3.14028 -0.00004 0.00000 0.00002 0.00002 3.14031 D25 3.14000 -0.00004 -0.00002 -0.00001 -0.00003 3.13997 D26 -0.00246 -0.00002 0.00001 -0.00001 0.00000 -0.00246 D27 0.00164 -0.00003 0.00002 0.00001 0.00003 0.00167 D28 -3.14121 0.00001 0.00001 0.00005 0.00006 -3.14116 D29 -3.13908 -0.00005 -0.00001 0.00000 -0.00000 -3.13909 D30 0.00124 -0.00001 -0.00002 0.00004 0.00002 0.00127 D31 0.00174 0.00003 0.00001 -0.00001 -0.00001 0.00173 D32 -3.14090 0.00005 0.00000 -0.00002 -0.00002 -3.14092 D33 -3.13860 -0.00001 0.00002 -0.00005 -0.00004 -3.13863 D34 0.00195 0.00001 0.00001 -0.00006 -0.00004 0.00191 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.630321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4141 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4825 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3895 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2185 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1088 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1249 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.1168 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3172 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1581 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4683 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7098 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4315 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.858 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3648 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.9019 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7265 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8253 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.7854 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.3893 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1892 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3873 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4234 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.258 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1412 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6008 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5035 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0126 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4839 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.233 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9521 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.814 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -59.4338 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 120.2623 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.1621 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.1417 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -179.174 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 0.5221 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.8846 -DE/DX = -0.0001 ! ! D8 D(1,2,3,12) -0.8511 -DE/DX = 0.0002 ! ! D9 D(7,2,3,4) 0.4147 -DE/DX = -0.0001 ! ! D10 D(7,2,3,12) 179.4482 -DE/DX = 0.0002 ! ! D11 D(1,2,7,6) 179.939 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0014 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.3502 -DE/DX = 0.0001 ! ! D14 D(3,2,7,8) 179.7095 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2343 -DE/DX = 0.0001 ! ! D16 D(2,3,4,11) 179.8289 -DE/DX = 0.0001 ! ! D17 D(12,3,4,5) -179.3074 -DE/DX = -0.0002 ! ! D18 D(12,3,4,11) 0.7559 -DE/DX = -0.0002 ! ! D19 D(2,3,12,13) 174.9421 -DE/DX = 0.0008 ! ! D20 D(2,3,12,14) -4.7062 -DE/DX = -0.0002 ! ! D21 D(4,3,12,13) -6.0 -DE/DX = 0.0011 ! ! D22 D(4,3,12,14) 174.3517 -DE/DX = 0.0001 ! ! D23 D(3,4,5,6) -0.0256 -DE/DX = -0.0001 ! ! D24 D(3,4,5,10) 179.9248 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9088 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) -0.1407 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0942 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -179.9784 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) -179.8562 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.0712 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0995 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.9605 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.8283 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.1118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00869930 RMS(Int)= 0.00772041 Iteration 2 RMS(Cart)= 0.00021474 RMS(Int)= 0.00771801 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00771801 Iteration 1 RMS(Cart)= 0.00368199 RMS(Int)= 0.00327112 Iteration 2 RMS(Cart)= 0.00156127 RMS(Int)= 0.00364860 Iteration 3 RMS(Cart)= 0.00066207 RMS(Int)= 0.00399977 Iteration 4 RMS(Cart)= 0.00028077 RMS(Int)= 0.00417384 Iteration 5 RMS(Cart)= 0.00011907 RMS(Int)= 0.00425151 Iteration 6 RMS(Cart)= 0.00005050 RMS(Int)= 0.00428510 Iteration 7 RMS(Cart)= 0.00002142 RMS(Int)= 0.00429945 Iteration 8 RMS(Cart)= 0.00000908 RMS(Int)= 0.00430556 Iteration 9 RMS(Cart)= 0.00000385 RMS(Int)= 0.00430816 Iteration 10 RMS(Cart)= 0.00000163 RMS(Int)= 0.00430926 Iteration 11 RMS(Cart)= 0.00000069 RMS(Int)= 0.00430972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034682 -0.481470 0.049512 2 6 0 0.012649 -0.175539 1.532839 3 6 0 1.179029 0.148276 2.263765 4 6 0 1.100019 0.434877 3.635920 5 6 0 -0.118582 0.395925 4.302414 6 6 0 -1.275492 0.073145 3.588761 7 6 0 -1.204628 -0.205074 2.223106 8 1 0 -2.113601 -0.450133 1.678995 9 1 0 -2.237078 0.039394 4.094384 10 1 0 -0.170859 0.614602 5.365220 11 1 0 2.020354 0.685841 4.154358 12 6 0 2.513581 0.212836 1.621371 13 8 0 3.542687 0.498255 2.208428 14 1 0 2.555031 -0.099590 0.558281 15 1 0 0.426665 0.356150 -0.539021 16 1 0 0.652767 -1.356974 -0.182311 17 1 0 -0.977093 -0.690522 -0.310239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514707 0.000000 3 C 2.570802 1.414055 0.000000 4 C 3.851877 2.444981 1.403992 0.000000 5 C 4.345167 2.830960 2.429241 1.389503 0.000000 6 C 3.814503 2.438845 2.790328 2.403357 1.397114 7 C 2.517299 1.399680 2.410048 2.777945 2.421614 8 H 2.696538 2.148884 3.397273 3.865250 3.402682 9 H 4.668316 3.415988 3.877216 3.391579 2.158336 10 H 5.431424 3.917287 3.414481 2.153580 1.086329 11 H 4.706938 3.412509 2.138024 1.085715 2.163567 12 C 3.016246 2.532457 1.482521 2.471006 3.761621 13 O 4.234014 3.656719 2.390069 2.829908 4.219021 14 H 2.599392 2.723829 2.205333 3.445951 4.627339 15 H 1.096189 2.178695 2.909445 4.229627 4.872204 16 H 1.096484 2.178826 2.919934 4.241422 4.876514 17 H 1.093989 2.154468 3.460916 4.599249 4.816012 6 7 8 9 10 6 C 0.000000 7 C 1.395507 0.000000 8 H 2.150222 1.087356 0.000000 9 H 1.086941 2.151138 2.467587 0.000000 10 H 2.160832 3.407848 4.300717 2.493020 0.000000 11 H 3.399691 3.863156 4.950500 4.306648 2.504532 12 C 4.271676 3.789699 4.674790 5.358604 4.624288 13 O 5.029999 4.799155 5.759630 6.096972 4.875377 14 H 4.887387 4.113127 4.814043 5.957151 5.572002 15 H 4.473927 3.256600 3.467368 5.353905 5.940025 16 H 4.470393 3.250050 3.455375 5.347071 5.944794 17 H 3.984273 2.589454 2.303582 4.639078 5.879132 11 12 13 14 15 11 H 0.000000 12 C 2.623552 0.000000 13 O 2.477767 1.218671 0.000000 14 H 3.719482 1.108823 2.013918 0.000000 15 H 4.967529 3.007167 4.156713 2.437563 0.000000 16 H 4.984986 3.029885 4.184393 2.397520 1.764414 17 H 5.550828 4.090474 5.308981 3.685028 1.765899 16 17 16 H 0.000000 17 H 1.765493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4762871 1.5572339 0.9617721 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8827199800 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.006120 -0.000323 0.000918 Rot= 0.999997 -0.000285 0.000633 0.002492 Ang= -0.30 deg. 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) = -384.888216137 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010596 -0.000084690 0.000006213 2 6 0.000005218 -0.000041514 0.000012682 3 6 -0.000598743 0.003531382 -0.000844026 4 6 -0.000047575 -0.000033730 0.000077545 5 6 0.000062331 -0.000126369 0.000007801 6 6 -0.000023387 0.000059784 -0.000035637 7 6 0.000016403 -0.000281153 0.000054867 8 1 0.000006255 -0.000058973 0.000013801 9 1 -0.000006642 0.000023092 -0.000007265 10 1 -0.000006486 0.000037696 -0.000007979 11 1 0.000010834 -0.000104850 -0.000009205 12 6 0.001472934 -0.009252780 0.002615758 13 8 -0.000413579 0.003001346 -0.000886046 14 1 -0.000477816 0.003308097 -0.000995097 15 1 -0.000004110 0.000004014 -0.000005396 16 1 -0.000005505 0.000011778 0.000001888 17 1 -0.000000728 0.000006869 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.009252780 RMS 0.001599246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442114 RMS 0.000718561 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01328 0.01726 0.01926 0.01962 Eigenvalues --- 0.02171 0.02357 0.02398 0.02591 0.02788 Eigenvalues --- 0.04526 0.06033 0.06380 0.11600 0.12243 Eigenvalues --- 0.13173 0.13774 0.14419 0.15087 0.15435 Eigenvalues --- 0.15935 0.18376 0.20386 0.20653 0.21902 Eigenvalues --- 0.22886 0.24082 0.30238 0.31465 0.32462 Eigenvalues --- 0.33021 0.33157 0.34022 0.34606 0.35198 Eigenvalues --- 0.35236 0.35376 0.35779 0.42515 0.43771 Eigenvalues --- 0.47331 0.47653 0.48621 0.868811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.62025995D-04 EMin= 1.48917034D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01797333 RMS(Int)= 0.00075740 Iteration 2 RMS(Cart)= 0.00072455 RMS(Int)= 0.00019365 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00019365 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86238 0.00001 0.00000 0.00020 0.00020 2.86259 R2 2.07150 0.00000 0.00000 0.00016 0.00016 2.07165 R3 2.07205 -0.00001 0.00000 -0.00027 -0.00027 2.07179 R4 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 R5 2.67218 0.00004 0.00000 0.00022 0.00022 2.67239 R6 2.64501 0.00001 0.00000 0.00016 0.00016 2.64517 R7 2.65316 0.00001 0.00000 0.00022 0.00022 2.65338 R8 2.80156 0.00008 0.00000 -0.00027 -0.00027 2.80129 R9 2.62578 -0.00003 0.00000 -0.00027 -0.00027 2.62551 R10 2.05170 -0.00002 0.00000 -0.00002 -0.00002 2.05168 R11 2.64016 0.00002 0.00000 0.00015 0.00015 2.64031 R12 2.05286 0.00000 0.00000 -0.00000 -0.00000 2.05286 R13 2.63713 -0.00002 0.00000 -0.00010 -0.00010 2.63702 R14 2.05402 0.00000 0.00000 0.00001 0.00001 2.05403 R15 2.05480 0.00000 0.00000 -0.00000 -0.00000 2.05480 R16 2.30295 -0.00007 0.00000 -0.00007 -0.00007 2.30289 R17 2.09537 0.00000 0.00000 -0.00029 -0.00029 2.09508 A1 1.95696 0.00000 0.00000 0.00027 0.00027 1.95723 A2 1.95683 0.00000 0.00000 0.00014 0.00014 1.95697 A3 1.92535 -0.00000 0.00000 -0.00038 -0.00038 1.92497 A4 1.87029 -0.00000 0.00000 0.00021 0.00021 1.87051 A5 1.87567 -0.00001 0.00000 -0.00054 -0.00055 1.87513 A6 1.87468 0.00000 0.00000 0.00029 0.00029 1.87497 A7 2.14176 0.00001 0.00000 0.00100 0.00100 2.14276 A8 2.08442 -0.00003 0.00000 -0.00082 -0.00083 2.08359 A9 2.05700 0.00001 0.00000 -0.00016 -0.00016 2.05684 A10 2.10077 -0.00002 0.00000 -0.00015 -0.00016 2.10060 A11 2.12765 -0.00002 0.00000 0.00005 0.00003 2.12768 A12 2.05472 0.00004 0.00000 0.00020 0.00018 2.05490 A13 2.10879 0.00000 0.00000 0.00031 0.00031 2.10910 A14 2.05574 -0.00003 0.00000 -0.00048 -0.00048 2.05527 A15 2.11865 0.00002 0.00000 0.00017 0.00017 2.11882 A16 2.08023 0.00001 0.00000 -0.00015 -0.00015 2.08008 A17 2.10115 -0.00001 0.00000 0.00016 0.00016 2.10131 A18 2.10180 -0.00001 0.00000 -0.00001 -0.00001 2.10180 A19 2.09889 0.00000 0.00000 0.00002 0.00001 2.09890 A20 2.09686 0.00000 0.00000 0.00005 0.00005 2.09691 A21 2.08744 -0.00000 0.00000 -0.00006 -0.00006 2.08738 A22 2.12065 -0.00001 0.00000 0.00019 0.00019 2.12084 A23 2.07715 0.00001 0.00000 -0.00007 -0.00007 2.07707 A24 2.08538 0.00000 0.00000 -0.00011 -0.00011 2.08527 A25 2.16715 0.00038 0.00000 0.00254 0.00155 2.16870 A26 2.02286 0.00020 0.00000 0.00216 0.00118 2.02403 A27 2.09010 -0.00013 0.00000 0.00133 0.00035 2.09044 D1 -1.03790 -0.00005 0.00000 -0.00968 -0.00968 -1.04758 D2 2.09929 0.00004 0.00000 -0.00537 -0.00537 2.09392 D3 1.06696 -0.00005 0.00000 -0.00911 -0.00911 1.05785 D4 -2.07904 0.00005 0.00000 -0.00480 -0.00479 -2.08383 D5 -3.12774 -0.00004 0.00000 -0.00891 -0.00891 -3.13665 D6 0.00945 0.00005 0.00000 -0.00460 -0.00460 0.00485 D7 3.13182 0.00012 0.00000 0.00917 0.00917 3.14099 D8 0.00174 -0.00019 0.00000 -0.00124 -0.00123 0.00051 D9 -0.00543 0.00003 0.00000 0.00492 0.00492 -0.00051 D10 -3.13551 -0.00029 0.00000 -0.00548 -0.00548 -3.14099 D11 -3.13853 -0.00003 0.00000 -0.00298 -0.00298 -3.14151 D12 0.00228 -0.00004 0.00000 -0.00242 -0.00242 -0.00014 D13 -0.00113 0.00006 0.00000 0.00112 0.00112 -0.00001 D14 3.13968 0.00005 0.00000 0.00168 0.00168 3.14136 D15 0.00894 -0.00009 0.00000 -0.00814 -0.00814 0.00079 D16 -3.13342 -0.00014 0.00000 -0.00762 -0.00762 -3.14104 D17 3.13948 0.00021 0.00000 0.00183 0.00183 3.14132 D18 -0.00287 0.00016 0.00000 0.00235 0.00235 -0.00052 D19 3.13036 -0.00285 0.00000 0.01014 0.01014 3.14051 D20 -0.09596 0.00344 0.00000 0.09314 0.09314 -0.00281 D21 -0.00000 -0.00316 0.00000 0.00000 0.00000 -0.00000 D22 3.05686 0.00313 0.00000 0.08300 0.08300 3.13986 D23 -0.00565 0.00006 0.00000 0.00511 0.00511 -0.00053 D24 3.13679 0.00004 0.00000 0.00448 0.00448 3.14127 D25 3.13674 0.00011 0.00000 0.00458 0.00458 3.14131 D26 -0.00401 0.00009 0.00000 0.00394 0.00394 -0.00007 D27 -0.00094 0.00003 0.00000 0.00096 0.00096 0.00001 D28 -3.14026 -0.00002 0.00000 -0.00114 -0.00114 -3.14140 D29 3.13981 0.00005 0.00000 0.00159 0.00159 3.14140 D30 0.00049 0.00000 0.00000 -0.00050 -0.00050 -0.00001 D31 0.00436 -0.00009 0.00000 -0.00410 -0.00410 0.00026 D32 -3.13644 -0.00008 0.00000 -0.00467 -0.00467 -3.14111 D33 -3.13950 -0.00004 0.00000 -0.00202 -0.00202 -3.14152 D34 0.00289 -0.00003 0.00000 -0.00259 -0.00259 0.00030 Item Value Threshold Converged? Maximum Force 0.003554 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.132670 0.001800 NO RMS Displacement 0.017979 0.001200 NO Predicted change in Energy=-2.858803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035638 -0.489926 0.051271 2 6 0 0.013447 -0.176241 1.533085 3 6 0 1.179817 0.146413 2.264765 4 6 0 1.100564 0.429455 3.637766 5 6 0 -0.119102 0.397549 4.302381 6 6 0 -1.276460 0.079400 3.587226 7 6 0 -1.204548 -0.202293 2.222394 8 1 0 -2.113280 -0.447928 1.678142 9 1 0 -2.238927 0.050087 4.091461 10 1 0 -0.172000 0.617476 5.364898 11 1 0 2.022018 0.672504 4.157963 12 6 0 2.515997 0.200708 1.625142 13 8 0 3.547503 0.474631 2.213390 14 1 0 2.544952 -0.029384 0.541001 15 1 0 0.422766 0.346460 -0.542364 16 1 0 0.657395 -1.363693 -0.176578 17 1 0 -0.975650 -0.705218 -0.306161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514815 0.000000 3 C 2.571698 1.414170 0.000000 4 C 3.852568 2.445071 1.404111 0.000000 5 C 4.345515 2.831219 2.429432 1.389358 0.000000 6 C 3.814278 2.438997 2.790464 2.403193 1.397191 7 C 2.516857 1.399763 2.410100 2.777755 2.421642 8 H 2.695611 2.148912 3.397330 3.865064 3.402676 9 H 4.667805 3.416094 3.877358 3.391454 2.158442 10 H 5.431766 3.917545 3.414694 2.153544 1.086327 11 H 4.707639 3.412434 2.137820 1.085705 2.163528 12 C 3.017652 2.532453 1.482377 2.471119 3.761662 13 O 4.235366 3.657321 2.390880 2.831678 4.220642 14 H 2.597805 2.722924 2.205870 3.447716 4.628978 15 H 1.096272 2.179047 2.914295 4.235538 4.875221 16 H 1.096342 2.178912 2.917790 4.238042 4.875038 17 H 1.093989 2.154288 3.461354 4.599207 4.815437 6 7 8 9 10 6 C 0.000000 7 C 1.395453 0.000000 8 H 2.150103 1.087355 0.000000 9 H 1.086947 2.151058 2.467370 0.000000 10 H 2.160897 3.407860 4.300677 2.493142 0.000000 11 H 3.399628 3.862955 4.950310 4.306678 2.504683 12 C 4.271676 3.789666 4.674798 5.358611 4.624370 13 O 5.031327 4.800030 5.760387 6.098374 4.877203 14 H 4.888201 4.112873 4.813251 5.957985 5.574068 15 H 4.473500 3.254714 3.463124 5.352082 5.943310 16 H 4.470854 3.251268 3.457636 5.348234 5.943137 17 H 3.983036 2.588226 2.301708 4.637395 5.878459 11 12 13 14 15 11 H 0.000000 12 C 2.623316 0.000000 13 O 2.479440 1.218636 0.000000 14 H 3.721360 1.108667 2.013957 0.000000 15 H 4.975639 3.016777 4.168283 2.412180 0.000000 16 H 4.979612 3.024557 4.176614 2.420366 1.764504 17 H 5.550903 4.091727 5.310281 3.683622 1.765612 16 17 16 H 0.000000 17 H 1.765564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4759326 1.5566926 0.9614767 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8539362484 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= 0.005435 -0.006058 0.000821 Rot= 0.999998 0.000387 0.000512 0.001962 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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) = -384.888502559 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027490 0.000000054 0.000044808 2 6 -0.000039222 -0.000000984 0.000027366 3 6 -0.000098745 0.000122383 -0.000037106 4 6 0.000108942 -0.000037850 -0.000049301 5 6 -0.000073351 -0.000006294 -0.000024846 6 6 0.000014854 -0.000000704 0.000019769 7 6 0.000008941 -0.000000321 0.000001614 8 1 0.000002742 -0.000005229 0.000001225 9 1 0.000003779 0.000002820 0.000002294 10 1 0.000006269 0.000002306 -0.000002260 11 1 0.000001547 0.000000073 0.000006040 12 6 0.000198454 -0.000175037 0.000088323 13 8 -0.000149622 0.000038602 -0.000014594 14 1 -0.000063327 0.000048095 -0.000065168 15 1 0.000011989 0.000008887 0.000002159 16 1 0.000035403 0.000006879 0.000004916 17 1 0.000003857 -0.000003682 -0.000005237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198454 RMS 0.000057371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152491 RMS 0.000038935 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-04 DEPred=-2.86D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.2194D+00 3.8458D-01 Trust test= 1.00D+00 RLast= 1.28D-01 DXMaxT set to 7.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01326 0.01725 0.01925 0.01963 Eigenvalues --- 0.02172 0.02356 0.02399 0.02590 0.02787 Eigenvalues --- 0.04506 0.06034 0.06379 0.11600 0.12242 Eigenvalues --- 0.13174 0.13774 0.14421 0.15091 0.15439 Eigenvalues --- 0.15935 0.18383 0.20393 0.20653 0.21908 Eigenvalues --- 0.22893 0.24083 0.30241 0.31466 0.32463 Eigenvalues --- 0.33021 0.33156 0.34022 0.34606 0.35198 Eigenvalues --- 0.35236 0.35376 0.35779 0.42516 0.43776 Eigenvalues --- 0.47332 0.47659 0.48621 0.868811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16971053D-07 EMin= 1.48822650D-03 Quartic linear search produced a step of 0.02129. Iteration 1 RMS(Cart)= 0.00210782 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 -0.00005 0.00000 -0.00015 -0.00014 2.86245 R2 2.07165 0.00001 0.00000 0.00010 0.00010 2.07176 R3 2.07179 0.00001 -0.00001 -0.00003 -0.00004 2.07175 R4 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06734 R5 2.67239 -0.00009 0.00000 -0.00013 -0.00012 2.67227 R6 2.64517 -0.00001 0.00000 -0.00011 -0.00010 2.64507 R7 2.65338 -0.00007 0.00000 -0.00015 -0.00014 2.65324 R8 2.80129 -0.00002 -0.00001 0.00012 0.00011 2.80140 R9 2.62551 0.00004 -0.00001 0.00014 0.00014 2.62565 R10 2.05168 0.00000 -0.00000 0.00000 0.00000 2.05169 R11 2.64031 -0.00002 0.00000 -0.00009 -0.00009 2.64022 R12 2.05286 -0.00000 -0.00000 0.00001 0.00001 2.05287 R13 2.63702 0.00001 -0.00000 0.00006 0.00005 2.63708 R14 2.05403 -0.00000 0.00000 -0.00001 -0.00001 2.05402 R15 2.05480 -0.00000 -0.00000 -0.00001 -0.00001 2.05480 R16 2.30289 -0.00013 -0.00000 -0.00018 -0.00018 2.30270 R17 2.09508 0.00005 -0.00001 0.00014 0.00014 2.09521 A1 1.95723 -0.00002 0.00001 -0.00034 -0.00034 1.95690 A2 1.95697 -0.00002 0.00000 0.00003 0.00003 1.95700 A3 1.92497 0.00002 -0.00001 0.00029 0.00029 1.92526 A4 1.87051 -0.00000 0.00000 -0.00017 -0.00017 1.87034 A5 1.87513 0.00000 -0.00001 0.00003 0.00002 1.87515 A6 1.87497 0.00001 0.00001 0.00017 0.00018 1.87514 A7 2.14276 -0.00015 0.00002 -0.00069 -0.00067 2.14209 A8 2.08359 0.00012 -0.00002 0.00057 0.00055 2.08414 A9 2.05684 0.00003 -0.00000 0.00012 0.00012 2.05696 A10 2.10060 0.00004 -0.00000 0.00012 0.00012 2.10072 A11 2.12768 -0.00003 0.00000 0.00007 0.00007 2.12775 A12 2.05490 -0.00001 0.00000 -0.00020 -0.00019 2.05471 A13 2.10910 -0.00005 0.00001 -0.00023 -0.00022 2.10888 A14 2.05527 0.00003 -0.00001 0.00017 0.00016 2.05542 A15 2.11882 0.00002 0.00000 0.00006 0.00006 2.11888 A16 2.08008 0.00002 -0.00000 0.00013 0.00012 2.08020 A17 2.10131 -0.00002 0.00000 -0.00012 -0.00011 2.10119 A18 2.10180 -0.00000 -0.00000 -0.00001 -0.00001 2.10179 A19 2.09890 -0.00001 0.00000 0.00001 0.00001 2.09891 A20 2.09691 -0.00000 0.00000 -0.00007 -0.00006 2.09684 A21 2.08738 0.00001 -0.00000 0.00005 0.00005 2.08743 A22 2.12084 -0.00003 0.00000 -0.00015 -0.00015 2.12069 A23 2.07707 0.00002 -0.00000 0.00007 0.00007 2.07714 A24 2.08527 0.00002 -0.00000 0.00008 0.00008 2.08535 A25 2.16870 -0.00007 0.00003 -0.00029 -0.00028 2.16843 A26 2.02403 -0.00003 0.00003 -0.00023 -0.00023 2.02381 A27 2.09044 0.00009 0.00001 0.00052 0.00050 2.09095 D1 -1.04758 0.00000 -0.00021 -0.00495 -0.00515 -1.05273 D2 2.09392 0.00001 -0.00011 -0.00503 -0.00515 2.08878 D3 1.05785 -0.00003 -0.00019 -0.00539 -0.00559 1.05226 D4 -2.08383 -0.00002 -0.00010 -0.00548 -0.00558 -2.08942 D5 -3.13665 -0.00001 -0.00019 -0.00496 -0.00515 3.14139 D6 0.00485 -0.00000 -0.00010 -0.00505 -0.00515 -0.00029 D7 3.14099 0.00001 0.00020 0.00025 0.00045 3.14144 D8 0.00051 -0.00001 -0.00003 -0.00059 -0.00062 -0.00011 D9 -0.00051 0.00001 0.00010 0.00034 0.00044 -0.00007 D10 -3.14099 -0.00002 -0.00012 -0.00051 -0.00063 3.14157 D11 -3.14151 -0.00000 -0.00006 0.00014 0.00007 -3.14144 D12 -0.00014 -0.00000 -0.00005 0.00030 0.00025 0.00011 D13 -0.00001 0.00000 0.00002 0.00006 0.00008 0.00007 D14 3.14136 0.00000 0.00004 0.00022 0.00026 -3.14157 D15 0.00079 -0.00001 -0.00017 -0.00061 -0.00079 0.00001 D16 -3.14104 -0.00001 -0.00016 -0.00037 -0.00053 -3.14157 D17 3.14132 0.00001 0.00004 0.00020 0.00024 3.14156 D18 -0.00052 0.00002 0.00005 0.00044 0.00049 -0.00003 D19 3.14051 -0.00004 0.00022 0.00083 0.00104 3.14155 D20 -0.00281 0.00008 0.00198 0.00080 0.00279 -0.00003 D21 -0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00000 D22 3.13986 0.00005 0.00177 -0.00002 0.00175 -3.14158 D23 -0.00053 0.00001 0.00011 0.00048 0.00059 0.00006 D24 3.14127 0.00001 0.00010 0.00025 0.00034 -3.14157 D25 3.14131 0.00001 0.00010 0.00023 0.00033 -3.14155 D26 -0.00007 0.00000 0.00008 -0.00000 0.00008 0.00001 D27 0.00001 -0.00000 0.00002 -0.00009 -0.00007 -0.00005 D28 -3.14140 -0.00000 -0.00002 -0.00019 -0.00022 3.14157 D29 3.14140 0.00000 0.00003 0.00015 0.00018 3.14158 D30 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D31 0.00026 -0.00000 -0.00009 -0.00018 -0.00027 -0.00001 D32 -3.14111 -0.00001 -0.00010 -0.00035 -0.00045 -3.14155 D33 -3.14152 -0.00000 -0.00004 -0.00008 -0.00012 3.14155 D34 0.00030 -0.00000 -0.00006 -0.00024 -0.00030 0.00000 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009429 0.001800 NO RMS Displacement 0.002108 0.001200 NO Predicted change in Energy=-4.822563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035985 -0.489828 0.051421 2 6 0 0.013013 -0.176110 1.533140 3 6 0 1.179478 0.146352 2.264628 4 6 0 1.100676 0.429067 3.637645 5 6 0 -0.119112 0.397868 4.302223 6 6 0 -1.276625 0.080129 3.587228 7 6 0 -1.204947 -0.201845 2.222412 8 1 0 -2.113725 -0.447581 1.678291 9 1 0 -2.239016 0.051223 4.091622 10 1 0 -0.171824 0.617843 5.364742 11 1 0 2.022286 0.671500 4.157853 12 6 0 2.515813 0.199535 1.625095 13 8 0 3.547289 0.472273 2.213744 14 1 0 2.544136 -0.028610 0.540451 15 1 0 0.418726 0.348638 -0.542224 16 1 0 0.662273 -1.360248 -0.176738 17 1 0 -0.974297 -0.710208 -0.305750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514741 0.000000 3 C 2.571106 1.414106 0.000000 4 C 3.852135 2.445034 1.404035 0.000000 5 C 4.345271 2.831029 2.429278 1.389432 0.000000 6 C 3.814410 2.438873 2.790358 2.403302 1.397144 7 C 2.517151 1.399709 2.410084 2.777919 2.421633 8 H 2.696247 2.148903 3.397313 3.865224 3.402688 9 H 4.668146 3.416012 3.877249 3.391519 2.158357 10 H 5.431528 3.917358 3.414532 2.153544 1.086330 11 H 4.707108 3.412439 2.137851 1.085705 2.163633 12 C 3.016822 2.532502 1.482437 2.470963 3.761540 13 O 4.234446 3.657147 2.390678 2.831126 4.220163 14 H 2.596669 2.722824 2.205830 3.447558 4.628791 15 H 1.096326 2.178784 2.915147 4.235898 4.874460 16 H 1.096323 2.178854 2.915066 4.235961 4.874692 17 H 1.093988 2.154428 3.461111 4.599329 4.815869 6 7 8 9 10 6 C 0.000000 7 C 1.395482 0.000000 8 H 2.150175 1.087351 0.000000 9 H 1.086943 2.151113 2.467523 0.000000 10 H 2.160851 3.407854 4.300701 2.493025 0.000000 11 H 3.399728 3.863120 4.950471 4.306719 2.504711 12 C 4.271628 3.789715 4.674849 5.358558 4.624211 13 O 5.030942 4.799818 5.760201 6.097953 4.876656 14 H 4.888035 4.112739 4.813095 5.957829 5.573878 15 H 4.471989 3.253084 3.460919 5.350194 5.942513 16 H 4.472298 3.253356 3.461251 5.350572 5.942774 17 H 3.983881 2.589061 2.302974 4.638552 5.878959 11 12 13 14 15 11 H 0.000000 12 C 2.623201 0.000000 13 O 2.478888 1.218539 0.000000 14 H 3.721301 1.108740 2.014227 0.000000 15 H 4.976582 3.019482 4.171156 2.414926 0.000000 16 H 4.976577 3.019128 4.170834 2.414338 1.764423 17 H 5.550891 4.091046 5.309506 3.682391 1.765670 16 17 16 H 0.000000 17 H 1.765661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4763194 1.5568636 0.9615996 Standard basis: 6-31G(d) (6D, 7F) 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.8704509923 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.14D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Initial guess from the checkpoint file: "/scratch/webmo-13362/484850/Gau-8684.chk" B after Tr= -0.000005 -0.000022 -0.000034 Rot= 1.000000 0.000008 0.000030 0.000208 Ang= 0.02 deg. 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) = -384.888503032 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007471 0.000001047 -0.000000061 2 6 0.000009099 -0.000000480 -0.000000183 3 6 -0.000006092 0.000004060 0.000013631 4 6 0.000003608 -0.000000358 -0.000010321 5 6 0.000000657 -0.000001928 0.000005353 6 6 -0.000001206 -0.000000341 -0.000001093 7 6 -0.000001121 0.000000047 0.000000827 8 1 -0.000000668 -0.000000298 -0.000002163 9 1 -0.000001253 -0.000001053 -0.000001826 10 1 -0.000000725 -0.000000008 -0.000001104 11 1 -0.000004238 -0.000000122 0.000002983 12 6 -0.000014238 0.000001053 0.000001246 13 8 0.000004601 0.000000097 -0.000002847 14 1 0.000008700 -0.000000078 -0.000004607 15 1 -0.000002729 0.000000219 -0.000000495 16 1 -0.000001220 -0.000001830 -0.000000089 17 1 -0.000000646 -0.000000026 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014238 RMS 0.000004251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009977 RMS 0.000002658 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 61 out of 61 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 DE= -4.74D-07 DEPred=-4.82D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.36D-02 DXMaxT set to 7.25D-01 ITU= 0 1 0 Eigenvalues --- 0.00148 0.01323 0.01713 0.01924 0.01963 Eigenvalues --- 0.02172 0.02357 0.02400 0.02593 0.02788 Eigenvalues --- 0.04525 0.06035 0.06415 0.11603 0.12236 Eigenvalues --- 0.13182 0.13775 0.14445 0.15205 0.15576 Eigenvalues --- 0.15942 0.18555 0.20414 0.20678 0.21905 Eigenvalues --- 0.22862 0.24069 0.30286 0.31468 0.32416 Eigenvalues --- 0.33005 0.33144 0.34021 0.34592 0.35199 Eigenvalues --- 0.35236 0.35375 0.35772 0.42520 0.43640 Eigenvalues --- 0.47333 0.47479 0.48621 0.869091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.48310759D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00045 -0.00045 Iteration 1 RMS(Cart)= 0.00004428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86245 -0.00000 -0.00000 0.00000 0.00000 2.86245 R2 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07175 R3 2.07175 0.00000 -0.00000 -0.00000 -0.00000 2.07175 R4 2.06734 0.00000 -0.00000 0.00000 0.00000 2.06734 R5 2.67227 -0.00001 -0.00000 -0.00001 -0.00001 2.67226 R6 2.64507 0.00000 -0.00000 0.00001 0.00001 2.64507 R7 2.65324 -0.00000 -0.00000 -0.00002 -0.00002 2.65322 R8 2.80140 0.00000 0.00000 0.00000 0.00000 2.80140 R9 2.62565 0.00000 0.00000 0.00001 0.00001 2.62565 R10 2.05169 -0.00000 0.00000 -0.00001 -0.00001 2.05168 R11 2.64022 0.00000 -0.00000 0.00000 0.00000 2.64022 R12 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05286 R13 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63707 R14 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R15 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R16 2.30270 0.00000 -0.00000 0.00001 0.00001 2.30271 R17 2.09521 0.00001 0.00000 0.00001 0.00001 2.09523 A1 1.95690 0.00000 -0.00000 0.00003 0.00003 1.95692 A2 1.95700 0.00000 0.00000 0.00001 0.00001 1.95701 A3 1.92526 -0.00000 0.00000 -0.00004 -0.00004 1.92522 A4 1.87034 0.00000 -0.00000 0.00003 0.00003 1.87037 A5 1.87515 -0.00000 0.00000 -0.00002 -0.00002 1.87514 A6 1.87514 -0.00000 0.00000 -0.00001 -0.00001 1.87513 A7 2.14209 0.00000 -0.00000 0.00003 0.00003 2.14212 A8 2.08414 -0.00000 0.00000 -0.00003 -0.00003 2.08411 A9 2.05696 0.00000 0.00000 -0.00000 -0.00000 2.05696 A10 2.10072 0.00000 0.00000 0.00001 0.00001 2.10073 A11 2.12775 -0.00001 0.00000 -0.00005 -0.00005 2.12771 A12 2.05471 0.00001 -0.00000 0.00004 0.00004 2.05475 A13 2.10888 0.00000 -0.00000 0.00000 -0.00000 2.10888 A14 2.05542 0.00000 0.00000 0.00004 0.00004 2.05546 A15 2.11888 -0.00000 0.00000 -0.00004 -0.00004 2.11884 A16 2.08020 -0.00000 0.00000 -0.00000 -0.00000 2.08020 A17 2.10119 0.00000 -0.00000 -0.00000 -0.00000 2.10119 A18 2.10179 0.00000 -0.00000 0.00001 0.00001 2.10179 A19 2.09891 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A20 2.09684 0.00000 -0.00000 0.00001 0.00001 2.09685 A21 2.08743 -0.00000 0.00000 -0.00001 -0.00001 2.08742 A22 2.12069 -0.00000 -0.00000 0.00000 0.00000 2.12069 A23 2.07714 -0.00000 0.00000 -0.00000 -0.00000 2.07714 A24 2.08535 0.00000 0.00000 0.00000 0.00000 2.08536 A25 2.16843 0.00000 -0.00000 0.00001 0.00001 2.16844 A26 2.02381 0.00001 -0.00000 0.00005 0.00005 2.02386 A27 2.09095 -0.00001 0.00000 -0.00006 -0.00006 2.09089 D1 -1.05273 -0.00000 -0.00000 -0.00004 -0.00004 -1.05277 D2 2.08878 -0.00000 -0.00000 -0.00004 -0.00004 2.08873 D3 1.05226 0.00000 -0.00000 0.00003 0.00003 1.05229 D4 -2.08942 0.00000 -0.00000 0.00003 0.00003 -2.08939 D5 3.14139 0.00000 -0.00000 -0.00001 -0.00001 3.14138 D6 -0.00029 -0.00000 -0.00000 -0.00001 -0.00001 -0.00030 D7 3.14144 0.00000 0.00000 0.00005 0.00005 3.14149 D8 -0.00011 0.00000 -0.00000 0.00003 0.00003 -0.00008 D9 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D10 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14159 D11 -3.14144 -0.00000 0.00000 -0.00004 -0.00004 -3.14148 D12 0.00011 -0.00000 0.00000 -0.00004 -0.00004 0.00007 D13 0.00007 -0.00000 0.00000 -0.00005 -0.00005 0.00003 D14 -3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D15 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D16 -3.14157 -0.00000 -0.00000 -0.00003 -0.00003 3.14158 D17 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D18 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D19 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D20 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00002 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D22 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D23 0.00006 -0.00000 0.00000 -0.00003 -0.00003 0.00003 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D26 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D27 -0.00005 0.00000 -0.00000 0.00004 0.00004 -0.00002 D28 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14158 D29 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14158 D30 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D31 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D32 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D33 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D34 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.802623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4141 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3971 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2185 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1087 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.1219 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.1277 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.3091 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.1625 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.4383 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4378 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7327 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.4124 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8549 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3626 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.9112 -DE/DX = 0.0 ! ! A12 A(4,3,12) 117.7262 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8301 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.767 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4029 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.1869 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3895 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.4236 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2589 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1402 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6009 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5067 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.0114 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4819 -DE/DX = 0.0 ! ! A25 A(3,12,13) 124.2418 -DE/DX = 0.0 ! ! A26 A(3,12,14) 115.9557 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.8025 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -60.317 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 119.678 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.2903 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -119.7147 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 179.9882 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -0.0168 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.991 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -0.0064 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0041 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -180.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.991 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0062 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0042 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0014 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.001 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.9979 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.0015 -DE/DX = 0.0 ! ! D19 D(2,3,12,13) 179.9974 -DE/DX = 0.0 ! ! D20 D(2,3,12,14) -0.0015 -DE/DX = 0.0 ! ! D21 D(4,3,12,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,12,14) -179.999 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0032 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.999 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9974 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0004 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.0031 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -180.0012 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 179.9991 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) 0.001 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0007 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.9978 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9974 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -384.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.888504 -0.888401 -0.888092 -0.887579 -0.886864 R1 1.514719 1.514712 1.514590 1.514405 1.514238 R2 1.096414 1.096479 1.096663 1.096842 1.097026 R3 1.096414 1.096190 1.096084 1.096026 1.095990 R4 1.093999 1.093990 1.093985 1.094000 1.093978 R5 1.414569 1.414059 1.413879 1.413713 1.413494 R6 1.399656 1.399681 1.399630 1.399429 1.399331 R7 1.404301 1.403989 1.403906 1.403668 1.403474 R8 1.482128 1.482552 1.482644 1.483279 1.483662 R9 1.389379 1.389505 1.389665 1.390064 1.390359 R10 1.085795 1.085715 1.085745 1.085779 1.085868 R11 1.397177 1.397108 1.397032 1.396766 1.396594 R12 1.086415 1.086327 1.086321 1.086321 1.086315 R13 1.395624 1.395506 1.395559 1.395740 1.395814 R14 1.087016 1.086941 1.086934 1.086930 1.086903 R15 1.087412 1.087354 1.087361 1.087371 1.087389 R16 1.218684 1.218465 1.218399 1.218062 1.217826 R17 1.108692 1.108823 1.109024 1.109402 1.109791 A1 112.115352 112.114321 112.094300 112.069426 112.043863 A2 112.115352 112.127437 112.116677 112.103118 112.072698 A3 110.324830 110.315714 110.339379 110.373806 110.425015 A4 107.158423 107.161031 107.146966 107.134198 107.107262 A5 107.441928 107.411115 107.395781 107.381740 107.378142 A6 107.441928 107.467873 107.505502 107.537192 107.573827 A7 122.724448 122.711849 122.645639 122.534813 122.419612 A8 119.426640 119.428646 119.485840 119.578440 119.679476 A9 117.848913 117.858839 117.866121 117.881916 117.892934 A10 120.346961 120.363388 120.370297 120.371573 120.384610 A11 121.903727 121.901175 121.875477 121.844708 121.789959 A12 117.749312 117.728586 117.726935 117.722704 117.719917 A13 120.840943 120.826085 120.812771 120.797440 120.769891 A14 117.719758 117.786452 117.827024 117.905897 117.999327 A15 121.439299 121.387429 121.360073 121.296367 121.230220 A16 119.186156 119.189202 119.194600 119.202931 119.216211 A17 120.393772 120.386717 120.379646 120.368191 120.349486 A18 120.420072 120.424064 120.425687 120.428741 120.434129 A19 120.261032 120.257484 120.255283 120.248528 120.246099 A20 120.140560 120.141350 120.140525 120.142318 120.138825 A21 119.598409 119.601126 119.604043 119.608841 119.614549 A22 121.515996 121.503743 121.496128 121.486796 121.471638 A23 119.005512 119.012357 119.014168 119.018205 119.019475 A24 119.478492 119.483870 119.489582 119.494714 119.508372 A25 124.253122 124.235700 124.209230 124.181580 124.140054 A26 115.980623 115.949341 115.943289 115.916641 115.889432 A27 119.766255 119.814036 119.843878 119.893593 119.955973 D1 -60.294266 -61.162201 -61.970599 -62.595888 -63.149461 D2 119.705734 119.141023 118.605468 118.221077 117.900123 D3 60.294266 59.437579 58.589074 57.919962 57.291908 D4 -119.705734 -120.259197 -120.834859 -121.263073 -121.658508 D5 180.000000 179.177883 178.385976 177.771456 177.204554 D6 0.000000 -0.518894 -1.037957 -1.411579 -1.745863 D7 180.000000 179.876281 179.740577 179.559493 179.395810 D8 0.000000 0.850269 1.684319 2.465395 3.216244 D9 0.000000 -0.422438 -0.826650 -1.244317 -1.635942 D10 180.000000 -179.448450 -178.882908 -178.338415 -177.815507 D11 180.000000 -179.931588 -179.853294 -179.743464 -179.650759 D12 0.000000 0.004873 0.019405 0.061154 0.086751 D13 0.000000 0.356989 0.695391 1.035744 1.351699 D14 180.000000 -179.706550 -179.431910 -179.159637 -178.910791 D15 0.000000 0.237377 0.469442 0.716692 0.952512 D16 180.000000 -179.827970 -179.660926 -179.478749 -179.316848 D17 180.000000 179.303227 178.604730 177.928170 177.284407 D18 0.000000 -0.762120 -1.525639 -2.267271 -2.984953 D19 180.000000 -174.949453 -169.894620 -164.832261 -159.722932 D20 0.000000 4.699263 9.411513 14.122375 18.884607 D21 0.000000 5.999967 11.999919 17.999900 23.999903 D22 180.000000 -174.351317 -168.693948 -163.045464 -157.392558 D23 0.000000 0.028474 0.048938 0.064118 0.073163 D24 180.000000 -179.923672 -179.857238 -179.802086 -179.775558 D25 180.000000 -179.903803 -179.816045 -179.733756 -179.648700 D26 0.000000 0.144050 0.277779 0.400040 0.502579 D27 0.000000 -0.098121 -0.188290 -0.284647 -0.372596 D28 180.000000 179.974772 179.952812 179.919565 179.892608 D29 180.000000 179.854007 179.717843 179.581474 179.475993 D30 0.000000 -0.073100 -0.141056 -0.214314 -0.258802 D31 0.000000 -0.100528 -0.195365 -0.282225 -0.361795 D32 180.000000 179.963305 179.932529 179.914068 179.901953 D33 180.000000 179.826972 179.664291 179.514652 179.374391 D34 0.000000 -0.109195 -0.207815 -0.289054 -0.361861 6 7 8 9 10 Eigenvalues -- -0.885958 -0.884877 -0.883651 -0.882318 -0.880931 R1 1.514017 1.513652 1.513396 1.513074 1.512863 R2 1.097180 1.097320 1.097475 1.097613 1.097699 R3 1.096006 1.096087 1.096171 1.096293 1.096417 R4 1.094001 1.093999 1.093981 1.093957 1.093965 R5 1.413265 1.412838 1.412428 1.411922 1.411438 R6 1.399065 1.398919 1.398741 1.398666 1.398553 R7 1.403036 1.402663 1.402115 1.401598 1.400951 R8 1.484789 1.485899 1.487578 1.489487 1.491867 R9 1.390919 1.391450 1.392072 1.392596 1.393273 R10 1.085954 1.086049 1.086180 1.086301 1.086427 R11 1.396270 1.395971 1.395580 1.395284 1.394910 R12 1.086301 1.086306 1.086304 1.086311 1.086319 R13 1.396025 1.396125 1.396290 1.396293 1.396400 R14 1.086877 1.086871 1.086837 1.086798 1.086779 R15 1.087423 1.087443 1.087460 1.087479 1.087508 R16 1.217298 1.216842 1.216198 1.215568 1.214799 R17 1.110301 1.110944 1.111512 1.112161 1.112771 A1 112.001983 111.964294 111.935564 111.898861 111.866131 A2 112.044161 112.000245 111.943550 111.891485 111.822531 A3 110.493548 110.557710 110.628891 110.710801 110.790160 A4 107.082972 107.052625 107.026059 106.989070 106.966477 A5 107.377309 107.395641 107.408423 107.437629 107.455994 A6 107.601850 107.633552 107.663393 107.679245 107.707803 A7 122.256868 122.079061 121.897998 121.711283 121.523266 A8 119.814930 119.963937 120.116098 120.276220 120.431699 A9 117.917169 117.943299 117.969977 117.995135 118.027810 A10 120.393359 120.400524 120.406850 120.424799 120.435654 A11 121.711907 121.593998 121.434564 121.237968 121.002391 A12 117.736914 117.791248 117.889386 118.029773 118.230529 A13 120.738415 120.705449 120.675283 120.630531 120.594204 A14 118.131767 118.259728 118.419307 118.585553 118.760810 A15 121.128949 121.033586 120.903631 120.781525 120.642586 A16 119.235526 119.258535 119.283891 119.319199 119.355314 A17 120.320636 120.298648 120.257583 120.228266 120.176537 A18 120.443638 120.442650 120.458395 120.452450 120.468108 A19 120.235140 120.218367 120.195107 120.171159 120.138299 A20 120.146017 120.142525 120.158581 120.148616 120.172834 A21 119.618188 119.638336 119.645446 119.679422 119.688028 A22 121.452755 121.436266 121.422333 121.405749 121.394078 A23 119.025465 119.022180 119.024944 119.010754 119.011533 A24 119.521017 119.540494 119.551324 119.581755 119.592712 A25 124.128514 124.131761 124.175866 124.240702 124.346379 A26 115.811808 115.753628 115.639679 115.546676 115.405163 A27 120.037434 120.083917 120.145421 120.166424 120.198113 D1 -63.432493 -63.461150 -63.226849 -62.626365 -61.901976 D2 117.801420 117.913530 118.254697 118.919969 119.637657 D3 56.927764 56.802542 56.942749 57.433718 58.058420 D4 -121.838323 -121.822778 -121.575705 -121.019948 -120.401947 D5 176.903742 176.833304 177.022165 177.554405 178.223356 D6 -1.862345 -1.792016 -1.496289 -0.899260 -0.237011 D7 179.215745 179.015038 178.846259 178.712769 178.669014 D8 3.885875 4.451364 4.932284 5.206335 5.396459 D9 -1.995837 -2.333072 -2.604778 -2.799613 -2.834880 D10 -177.325707 -176.896746 -176.518754 -176.306047 -176.107434 D11 -179.539698 -179.421006 -179.326704 -179.255898 -179.253103 D12 0.140747 0.202672 0.240998 0.261853 0.273768 D13 1.641198 1.897495 2.097454 2.233893 2.233684 D14 -178.678358 -178.478827 -178.334844 -178.248356 -178.239446 D15 1.168904 1.387019 1.573535 1.725151 1.760651 D16 -179.166378 -179.013361 -178.907252 -178.832998 -178.799317 D17 176.680622 176.153262 175.699082 175.436067 175.216551 D18 -3.654660 -4.247119 -4.781706 -5.122082 -5.343417 D19 -154.551161 -149.299917 -143.938203 -138.342916 -132.582947 D20 23.728078 28.679691 33.784595 39.180022 44.831496 D21 29.999881 35.999941 41.999935 47.999888 53.999900 D22 -151.720880 -146.020451 -140.277267 -134.477174 -128.585658 D23 0.082109 0.074527 0.052968 0.008127 0.007026 D24 -179.755914 -179.777167 -179.815556 -179.886313 -179.920227 D25 -179.572480 -179.513904 -179.454221 -179.421393 -179.422415 D26 0.589497 0.634402 0.677254 0.684167 0.650333 D27 -0.454600 -0.530144 -0.581813 -0.595714 -0.629021 D28 179.840960 179.790756 179.757910 179.731264 179.705272 D29 179.383219 179.321331 179.286441 179.298484 179.298014 D30 -0.321221 -0.357768 -0.373836 -0.374538 -0.367692 D31 -0.433413 -0.485822 -0.526015 -0.559658 -0.524818 D32 179.887695 179.892414 179.908517 179.925295 179.951013 D33 179.272587 179.194897 179.136006 179.114901 179.142513 D34 -0.406305 -0.426867 -0.429461 -0.400146 -0.381656 11 12 13 14 15 Eigenvalues -- -0.879553 -0.878252 -0.877100 -0.876173 -0.875554 R1 1.512620 1.512450 1.512352 1.512308 1.512313 R2 1.097799 1.097906 1.098005 1.098085 1.098114 R3 1.096552 1.096612 1.096632 1.096568 1.096393 R4 1.093958 1.093961 1.093964 1.093967 1.093968 R5 1.410796 1.410239 1.409527 1.408895 1.408385 R6 1.398600 1.398578 1.398685 1.398825 1.399000 R7 1.400341 1.399617 1.399066 1.398570 1.398266 R8 1.494481 1.497154 1.499813 1.502225 1.504122 R9 1.393816 1.394366 1.394786 1.395117 1.395309 R10 1.086552 1.086682 1.086809 1.086942 1.087089 R11 1.394666 1.394387 1.394231 1.394108 1.394041 R12 1.086333 1.086352 1.086368 1.086384 1.086398 R13 1.396348 1.396318 1.396193 1.396058 1.395915 R14 1.086750 1.086724 1.086703 1.086686 1.086675 R15 1.087528 1.087553 1.087570 1.087580 1.087579 R16 1.214073 1.213359 1.212738 1.212245 1.211944 R17 1.113264 1.113788 1.114150 1.114364 1.114409 A1 111.846068 111.808812 111.781230 111.758693 111.746226 A2 111.746495 111.680911 111.609700 111.541958 111.467817 A3 110.872954 110.937400 110.999323 111.039205 111.053030 A4 106.934843 106.926965 106.919175 106.922644 106.940010 A5 107.477351 107.498596 107.509435 107.512736 107.512283 A6 107.732608 107.760321 107.796599 107.843587 107.904433 A7 121.345671 121.181243 121.043312 120.952469 120.921739 A8 120.580338 120.723069 120.845788 120.935666 120.980251 A9 118.057080 118.080852 118.098875 118.103413 118.093108 A10 120.458228 120.492125 120.532776 120.577880 120.617252 A11 120.767622 120.477640 120.279432 120.161002 120.197621 A12 118.444237 118.739072 118.960498 119.120399 119.132221 A13 120.549308 120.498449 120.448861 120.406685 120.381473 A14 118.944154 119.118918 119.284338 119.431734 119.549293 A15 120.503847 120.380047 120.264380 120.159542 120.067767 A16 119.396853 119.441785 119.481324 119.512546 119.528355 A17 120.137114 120.087195 120.047640 120.014185 119.993943 A18 120.466017 120.471017 120.471035 120.473256 120.477663 A19 120.104466 120.070697 120.040188 120.013902 119.994583 A20 120.176417 120.191747 120.200866 120.208247 120.211861 A21 119.718310 119.736998 119.758590 119.777693 119.793537 A22 121.381440 121.371195 121.364524 121.365974 121.378533 A23 118.995970 118.992647 118.980294 118.966936 118.950548 A24 119.620975 119.634900 119.654392 119.666792 119.670913 A25 124.438011 124.521253 124.536278 124.470864 124.317432 A26 115.292890 115.217720 115.212738 115.292009 115.459405 A27 120.218260 120.213414 120.212897 120.214229 120.217390 D1 -60.810879 -60.105331 -59.515392 -59.467620 -59.952238 D2 120.714198 121.322799 121.770084 121.610085 120.868553 D3 59.042473 59.667059 60.179214 60.169634 59.648015 D4 -119.432451 -118.904811 -118.535310 -118.752661 -119.531194 D5 179.244362 179.903979 -179.543574 -179.512049 180.002879 D6 0.769439 1.332109 1.741902 1.565656 0.823670 D7 178.697864 178.806489 179.012494 179.328890 179.791720 D8 5.395692 5.081655 4.546697 3.678673 2.459895 D9 -2.789940 -2.584990 -2.238607 -1.719057 -1.005959 D10 -176.092112 -176.309824 -176.704404 -177.369275 -178.337784 D11 -179.309466 -179.403290 -179.560636 -179.775829 179.926355 D12 0.226397 0.187195 0.114729 0.024818 -0.101391 D13 2.166459 1.981531 1.687881 1.271935 0.724523 D14 -178.297678 -178.427985 -178.636754 -178.927419 -179.303223 D15 1.766147 1.673282 1.490185 1.187128 0.746967 D16 -178.827613 -178.909554 -179.074212 -179.331514 -179.693278 D17 175.221585 175.505825 176.028165 176.882154 178.106923 D18 -5.372174 -5.077011 -4.536232 -3.636489 -2.333322 D19 -126.565664 -120.166622 -113.447935 -106.286700 -98.628730 D20 50.836161 57.318449 64.302573 71.969236 80.495785 D21 59.999934 65.999913 71.999888 77.999925 83.999983 D22 -122.598241 -116.515016 -110.249604 -103.744139 -96.875503 D23 -0.029707 -0.076995 -0.121751 -0.155155 -0.175132 D24 -179.982059 179.939506 179.867715 179.802761 179.752749 D25 -179.426646 -179.486780 -179.551804 -179.632726 -179.732599 D26 0.621002 0.529720 0.437662 0.325190 0.195282 D27 -0.612620 -0.542241 -0.441035 -0.300071 -0.110644 D28 179.715135 179.730547 179.776618 179.844633 179.938976 D29 179.339572 179.441194 179.569544 179.742210 179.961831 D30 -0.332673 -0.286018 -0.212803 -0.113086 0.011451 D31 -0.487569 -0.438829 -0.366289 -0.276596 -0.174754 D32 179.979419 179.973272 179.960499 179.924129 179.853190 D33 179.186183 179.289628 179.417026 179.579327 179.775835 D34 -0.346830 -0.298271 -0.256187 -0.219948 -0.196222 16 17 18 19 20 Eigenvalues -- -0.875325 -0.875546 -0.876221 -0.877287 -0.878634 R1 1.512439 1.512349 1.512380 1.512188 1.512011 R2 1.098043 1.097937 1.097717 1.097492 1.097147 R3 1.096093 1.095667 1.095207 1.094773 1.094452 R4 1.093949 1.093952 1.093921 1.093942 1.093965 R5 1.408221 1.408271 1.408767 1.409548 1.410533 R6 1.399049 1.399214 1.399040 1.398904 1.398596 R7 1.398104 1.398385 1.398665 1.399147 1.399547 R8 1.505266 1.505109 1.503839 1.501474 1.498540 R9 1.395391 1.395256 1.395174 1.394881 1.394692 R10 1.087301 1.087496 1.087735 1.087946 1.088110 R11 1.393959 1.393990 1.393862 1.393911 1.393824 R12 1.086401 1.086388 1.086365 1.086323 1.086284 R13 1.395900 1.395814 1.396070 1.396249 1.396639 R14 1.086659 1.086682 1.086695 1.086724 1.086752 R15 1.087578 1.087541 1.087514 1.087479 1.087454 R16 1.211817 1.212027 1.212413 1.212912 1.213507 R17 1.114308 1.114145 1.114010 1.113943 1.113932 A1 111.749993 111.752124 111.751019 111.737003 111.738280 A2 111.378427 111.280172 111.169713 111.086484 111.005885 A3 111.027501 110.993118 110.932978 110.879908 110.824772 A4 106.966149 106.999569 107.012222 107.000049 106.923465 A5 107.522794 107.533856 107.585516 107.629091 107.716941 A6 107.986720 108.081755 108.200792 108.329649 108.461538 A7 120.971441 121.063206 121.197340 121.325433 121.468613 A8 120.960108 120.903914 120.820541 120.733614 120.646347 A9 118.066196 118.032427 117.982119 117.940570 117.884253 A10 120.632357 120.626028 120.597821 120.552931 120.517661 A11 120.399651 120.811407 121.236248 121.679187 122.023322 A12 118.966152 118.532202 118.022090 117.467872 117.019227 A13 120.392983 120.422669 120.488250 120.563488 120.644485 A14 119.622490 119.646479 119.624717 119.546387 119.452421 A15 119.983828 119.930685 119.887029 119.890004 119.902784 A16 119.518365 119.488871 119.427948 119.360732 119.281470 A17 119.988343 120.006581 120.024405 120.089848 120.139752 A18 120.493190 120.504474 120.547612 120.549418 120.578671 A19 119.980396 119.988111 120.005497 120.039617 120.081055 A20 120.218792 120.207694 120.217152 120.185557 120.178699 A21 119.800796 119.804007 119.777009 119.774405 119.739903 A22 121.409424 121.436450 121.477577 121.504406 121.539132 A23 118.940386 118.921256 118.928815 118.916483 118.920582 A24 119.649923 119.641082 119.590973 119.574999 119.535294 A25 124.106847 123.930924 123.862989 123.974613 124.182665 A26 115.667483 115.821886 115.839260 115.648177 115.374984 A27 120.224568 120.215498 120.193095 120.172610 120.149046 D1 -60.790904 -61.401815 -61.366500 -60.614829 -58.624051 D2 119.765949 118.847813 118.633113 119.155091 121.046340 D3 58.784234 58.150402 58.126093 58.796675 60.637083 D4 -120.658913 -121.599970 -121.874293 -121.433405 -119.692525 D5 179.165758 178.562839 178.574342 179.316319 -178.767636 D6 -0.277390 -1.187533 -1.426045 -0.913760 0.902756 D7 -179.572879 -178.908757 -178.301283 -177.926776 -177.669864 D8 0.925761 -0.942436 -2.747296 -4.377347 -5.508449 D9 -0.114031 0.848587 1.699093 2.297084 2.650957 D10 -179.615390 178.814908 177.253080 175.846513 174.812372 D11 179.505428 179.083890 178.649513 178.340724 178.077286 D12 -0.306043 -0.514030 -0.757516 -0.918245 -1.105991 D13 0.046516 -0.673859 -1.350861 -1.881750 -2.240774 D14 -179.764955 179.728221 179.242109 178.859281 178.575948 D15 0.186394 -0.426684 -0.924751 -1.215653 -1.335402 D16 179.882335 179.424727 179.099126 178.911171 178.867479 D17 179.694815 -178.438604 -176.618668 -175.029804 -173.877572 D18 -0.609244 1.412807 3.405209 5.097020 6.325308 D19 -90.490315 -82.008005 -73.664829 -65.739907 -58.421381 D20 89.892128 100.041784 110.059070 119.466171 127.812762 D21 90.000089 96.000088 102.000201 108.000113 114.000106 D22 -89.617469 -81.950123 -74.275900 -66.793809 -59.765752 D23 -0.186882 -0.195968 -0.252711 -0.357677 -0.481152 D24 179.697999 179.705359 179.679619 179.661184 179.636878 D25 -179.881722 179.953044 179.723349 179.515064 179.315056 D26 0.003159 -0.145630 -0.344321 -0.466075 -0.566913 D27 0.118731 0.374180 0.609638 0.787331 0.910519 D28 -179.928292 -179.783688 -179.603593 -179.449342 -179.303370 D29 -179.765557 -179.526646 -179.322329 -179.231618 -179.208042 D30 0.187419 0.315487 0.464439 0.531708 0.578069 D31 -0.049948 0.069282 0.210437 0.358773 0.482938 D32 179.760208 179.664360 179.613615 179.612957 179.661297 D33 179.996878 -179.773491 -179.577275 -179.405531 -179.304115 D34 -0.192966 -0.178413 -0.174098 -0.151347 -0.125756 21 22 23 24 25 Eigenvalues -- -0.880149 -0.881737 -0.883320 -0.884825 -0.886201 R1 1.511750 1.511368 1.510954 1.510542 1.510117 R2 1.096661 1.095989 1.095368 1.094952 1.094697 R3 1.094343 1.094429 1.094569 1.094636 1.094670 R4 1.094011 1.094158 1.094310 1.094427 1.094506 R5 1.411487 1.412474 1.413371 1.414265 1.415131 R6 1.398411 1.398342 1.398442 1.398555 1.398673 R7 1.400047 1.400607 1.401234 1.401833 1.402370 R8 1.495416 1.492135 1.489144 1.486542 1.484349 R9 1.394351 1.393899 1.393365 1.392836 1.392348 R10 1.088224 1.088290 1.088309 1.088310 1.088301 R11 1.393891 1.394045 1.394294 1.394528 1.394728 R12 1.086245 1.086213 1.086185 1.086164 1.086145 R13 1.396897 1.397037 1.397014 1.396964 1.396888 R14 1.086780 1.086809 1.086838 1.086860 1.086884 R15 1.087435 1.087427 1.087423 1.087409 1.087383 R16 1.214072 1.214671 1.215243 1.215784 1.216304 R17 1.113977 1.114009 1.114044 1.114063 1.114052 A1 111.776179 111.869976 111.953888 111.991349 111.993600 A2 110.949376 110.921027 110.921776 110.946746 110.993866 A3 110.766962 110.696439 110.615006 110.537401 110.471654 A4 106.774356 106.593253 106.433671 106.296378 106.169542 A5 107.849634 108.018811 108.193511 108.343618 108.472608 A6 108.559294 108.576844 108.558406 108.561903 108.577499 A7 121.639368 121.838866 122.043704 122.218230 122.360404 A8 120.530586 120.390971 120.242949 120.118729 120.019227 A9 117.829417 117.769935 117.713285 117.663007 117.620337 A10 120.483706 120.457694 120.429459 120.395551 120.358446 A11 122.279118 122.451525 122.595384 122.745289 122.867337 A12 116.710690 116.538913 116.458785 116.421912 116.432690 A13 120.726144 120.800221 120.874130 120.949643 121.022011 A14 119.345459 119.234933 119.131590 119.035839 118.949851 A15 119.927970 119.964408 119.993967 120.014351 120.028094 A16 119.204361 119.133924 119.071470 119.015983 118.968467 A17 120.197874 120.262023 120.318623 120.366740 120.410018 A18 120.597402 120.603327 120.608896 120.616102 120.620336 A19 120.122681 120.165638 120.200755 120.228221 120.250147 A20 120.164244 120.145904 120.131257 120.121761 120.114488 A21 119.712880 119.688372 119.667958 119.650011 119.635364 A22 121.574218 121.609554 121.650131 121.694319 121.737228 A23 118.919084 118.909801 118.894128 118.871278 118.847263 A24 119.501383 119.475452 119.450873 119.430227 119.412001 A25 124.462793 124.742754 125.037343 125.340535 125.623888 A26 115.050790 114.753506 114.479103 114.234205 114.031212 A27 120.138564 120.142107 120.143653 120.130990 120.108077 D1 -55.378316 -51.325777 -48.422875 -47.242490 -47.333927 D2 124.326593 128.496778 131.483966 132.689232 132.598779 D3 63.681536 67.548215 70.305306 71.353661 71.135083 D4 -116.613555 -112.629229 -109.787852 -108.714618 -108.932210 D5 -175.676292 -171.853519 -169.173432 -168.155793 -168.367391 D6 4.028617 7.969037 10.733409 11.775928 11.565316 D7 -177.490014 -177.340641 -177.366095 -177.575340 -177.880172 D8 -6.088564 -6.157873 -5.903805 -5.438506 -4.832940 D9 2.797408 2.832345 2.724813 2.491342 2.185589 D10 174.198858 174.015113 174.187102 174.628176 175.232821 D11 177.837685 177.609680 177.536872 177.645766 177.855144 D12 -1.319315 -1.556722 -1.655794 -1.606224 -1.459330 D13 -2.446403 -2.560687 -2.552326 -2.419455 -2.209010 D14 178.396597 178.272911 178.255009 178.328555 178.476516 D15 -1.319764 -1.239072 -1.087066 -0.890188 -0.679560 D16 178.917922 179.001831 179.116504 179.258712 179.397426 D17 -173.184832 -172.926019 -173.055928 -173.507935 -174.159876 D18 7.052854 7.314884 7.147641 6.640965 5.917110 D19 -51.706886 -45.506629 -39.779109 -34.428099 -29.301314 D20 135.084580 141.421176 146.942068 151.831954 156.320925 D21 120.000086 126.000129 132.000126 138.000118 144.000046 D22 -53.208447 -47.072066 -41.278697 -35.739829 -30.377714 D23 -0.606961 -0.727090 -0.822443 -0.875125 -0.885020 D24 179.610977 179.580881 179.541037 179.516810 179.507615 D25 179.153974 179.030258 178.972242 178.974528 179.037170 D26 -0.628088 -0.661770 -0.664278 -0.633537 -0.570195 D27 0.980854 1.024223 1.021644 0.973431 0.886467 D28 -179.180211 -179.082508 -179.041493 -179.056888 -179.122831 D29 -179.237977 -179.284828 -179.342921 -179.419510 -179.507018 D30 0.600958 0.608440 0.593942 0.550171 0.483683 D31 0.582310 0.658956 0.705842 0.712592 0.696502 D32 179.734506 179.820746 179.894116 179.960500 -179.992799 D33 -179.257354 -179.234802 -179.231314 -179.257232 -179.294244 D34 -0.105158 -0.073012 -0.043040 -0.009323 0.016455 26 27 28 29 30 Eigenvalues -- -0.887409 -0.888423 -0.889228 -0.889810 -0.890162 R1 1.509708 1.509367 1.508953 1.508728 1.508520 R2 1.094574 1.094529 1.094519 1.094530 1.094559 R3 1.094650 1.094618 1.094629 1.094601 1.094593 R4 1.094572 1.094604 1.094633 1.094649 1.094652 R5 1.415983 1.416724 1.417343 1.417769 1.418103 R6 1.398751 1.398827 1.398911 1.398996 1.399007 R7 1.402844 1.403253 1.403579 1.403848 1.403981 R8 1.482479 1.481001 1.479907 1.479136 1.478648 R9 1.391920 1.391550 1.391240 1.390997 1.390863 R10 1.088288 1.088280 1.088257 1.088248 1.088248 R11 1.394890 1.395005 1.395128 1.395211 1.395236 R12 1.086132 1.086122 1.086113 1.086109 1.086102 R13 1.396834 1.396764 1.396705 1.396642 1.396610 R14 1.086895 1.086910 1.086915 1.086924 1.086926 R15 1.087364 1.087329 1.087320 1.087300 1.087286 R16 1.216757 1.217168 1.217473 1.217699 1.217862 R17 1.114048 1.114011 1.114019 1.114008 1.113988 A1 111.959677 111.898907 111.831348 111.740732 111.645982 A2 111.059287 111.139693 111.230637 111.330069 111.435227 A3 110.413966 110.368589 110.339698 110.316433 110.304968 A4 106.050256 105.947591 105.849456 105.783112 105.735024 A5 108.574700 108.657853 108.722654 108.764084 108.787309 A6 108.623206 108.670781 108.710592 108.751410 108.777752 A7 122.474081 122.558963 122.630066 122.678493 122.705521 A8 119.938237 119.874829 119.826847 119.789948 119.770336 A9 117.587643 117.566166 117.543052 117.531538 117.524138 A10 120.314656 120.266631 120.234191 120.202317 120.178776 A11 123.015133 123.142577 123.224264 123.299338 123.354679 A12 116.428466 116.435034 116.455441 116.460729 116.457214 A13 121.093177 121.159384 121.211203 121.253198 121.282282 A14 118.878243 118.819167 118.768212 118.731242 118.709000 A15 120.028571 120.021449 120.020581 120.015554 120.008716 A16 118.928602 118.897624 118.869899 118.851864 118.840594 A17 120.444096 120.470131 120.494593 120.507813 120.519715 A18 120.626243 120.631403 120.634969 120.640059 120.639619 A19 120.264628 120.272456 120.282639 120.286337 120.286985 A20 120.110494 120.107933 120.107765 120.109101 120.108153 A21 119.624877 119.619608 119.609592 119.604559 119.604862 A22 121.779192 121.816272 121.846386 121.869006 121.885762 A23 118.820271 118.794293 118.777649 118.762400 118.750436 A24 119.398057 119.387774 119.375013 119.368161 119.363691 A25 125.907357 126.152901 126.348564 126.502598 126.598389 A26 113.843795 113.695223 113.584528 113.496905 113.448254 A27 120.074215 120.034957 119.998838 119.969529 119.945572 D1 -48.272880 -49.909508 -51.841788 -54.075621 -56.514788 D2 131.652983 130.014775 128.088521 125.871639 123.459758 D3 70.066999 68.314543 66.274592 63.963527 61.470987 D4 -110.007138 -111.761174 -113.795099 -116.089213 -118.554466 D5 -169.373260 -171.043071 -172.992090 -175.201391 -177.598442 D6 10.552604 8.881211 6.938219 4.745869 2.376104 D7 -178.245743 -178.627670 -178.987624 -179.341987 -179.671399 D8 -4.099226 -3.328474 -2.483544 -1.653230 -0.822854 D9 1.826742 1.446393 1.080564 0.709628 0.353515 D10 175.973260 176.745590 177.584643 178.398386 179.202060 D11 178.158576 178.499585 178.857935 179.233847 179.612486 D12 -1.264884 -1.028618 -0.784821 -0.525266 -0.265623 D13 -1.911992 -1.572405 -1.208259 -0.816214 -0.411666 D14 178.664548 178.899392 179.148985 179.424673 179.710225 D15 -0.484954 -0.313106 -0.191738 -0.098792 -0.042305 D16 179.549436 179.677839 179.784945 179.872952 179.939199 D17 -175.005002 -175.918075 -176.925479 -177.941045 -178.968008 D18 5.029387 4.072871 3.051204 2.030699 1.013496 D19 -24.357731 -19.466169 -14.626423 -9.768747 -4.888170 D20 160.476402 164.494179 168.398585 172.273315 176.136236 D21 150.000121 156.000064 162.000048 168.000047 174.000001 D22 -25.165745 -20.039588 -14.974945 -9.957891 -4.975593 D23 -0.840608 -0.749033 -0.610415 -0.432369 -0.224158 D24 179.531420 179.582608 179.655036 179.753182 179.873461 D25 179.124610 179.260129 179.413190 179.596246 179.794576 D26 -0.503361 -0.408230 -0.321358 -0.218203 -0.107806 D27 0.777366 0.641332 0.496805 0.335252 0.170785 D28 -179.212705 -179.339661 -179.479916 -179.645175 -179.818561 D29 -179.595360 -179.690861 -179.769030 -179.850553 -179.926954 D30 0.414568 0.328147 0.254248 0.169020 0.083700 D31 0.630278 0.545244 0.432464 0.302501 0.153895 D32 -179.949509 -179.929280 -179.926857 -179.939805 -179.968723 D33 -179.379602 -179.473671 -179.590699 -179.716973 -179.856705 D34 0.040611 0.051805 0.049980 0.040721 0.020676 31 32 33 34 35 Eigenvalues -- -0.890280 -0.890162 -0.889810 -0.889227 -0.888423 R1 1.508500 1.508510 1.508738 1.508902 1.509368 R2 1.094572 1.094593 1.094606 1.094623 1.094629 R3 1.094563 1.094556 1.094517 1.094523 1.094506 R4 1.094658 1.094654 1.094641 1.094644 1.094597 R5 1.418150 1.418106 1.417749 1.417409 1.416651 R6 1.399051 1.399005 1.399003 1.398882 1.398882 R7 1.404056 1.403979 1.403858 1.403566 1.403309 R8 1.478510 1.478651 1.479163 1.479875 1.481068 R9 1.390798 1.390866 1.390990 1.391255 1.391505 R10 1.088243 1.088247 1.088248 1.088263 1.088270 R11 1.395267 1.395234 1.395202 1.395101 1.395045 R12 1.086103 1.086103 1.086108 1.086112 1.086125 R13 1.396584 1.396612 1.396638 1.396716 1.396754 R14 1.086929 1.086925 1.086924 1.086914 1.086912 R15 1.087282 1.087289 1.087295 1.087324 1.087335 R16 1.217895 1.217861 1.217688 1.217498 1.217129 R17 1.113990 1.113980 1.114016 1.114003 1.114059 A1 111.541379 111.436659 111.327645 111.232491 111.136917 A2 111.542040 111.645485 111.740987 111.831055 111.900783 A3 110.297034 110.303422 110.312109 110.340091 110.362554 A4 105.723751 105.735449 105.785619 105.850009 105.943889 A5 108.789690 108.778765 108.750386 108.712598 108.671548 A6 108.792929 108.786567 108.769522 108.718068 108.668153 A7 122.719513 122.706211 122.682037 122.630144 122.573444 A8 119.758171 119.769528 119.786291 119.828077 119.864710 A9 117.522316 117.524256 117.531654 117.541746 117.561795 A10 120.173091 120.178541 120.201395 120.230276 120.274402 A11 123.364264 123.351779 123.303729 123.235403 123.128842 A12 116.462645 116.460249 116.457116 116.447933 116.442473 A13 121.290042 121.282433 121.254214 121.215194 121.156374 A14 118.700814 118.710302 118.729040 118.769448 118.808596 A15 120.009144 120.007263 120.016738 120.015353 120.035029 A16 118.837152 118.840563 118.851484 118.868905 118.894308 A17 120.521364 120.519483 120.508960 120.494979 120.475926 A18 120.641484 120.639886 120.639286 120.635578 120.628911 A19 120.288092 120.286958 120.286042 120.281151 120.277617 A20 120.108757 120.107931 120.108549 120.107762 120.107064 A21 119.603152 119.605110 119.605406 119.611082 119.615315 A22 121.889308 121.885778 121.869443 121.850113 121.813928 A23 118.748207 118.749831 118.762279 118.773135 118.800093 A24 119.362485 119.364282 119.367849 119.375794 119.384363 A25 126.626199 126.595197 126.504911 126.358462 126.160227 A26 113.431575 113.449997 113.494878 113.577980 113.685453 A27 119.942227 119.947026 119.969428 119.995683 120.037514 D1 -58.998320 -61.524366 -63.969732 -66.295576 -68.351535 D2 121.003066 118.501120 116.080297 113.772089 111.732175 D3 58.974839 56.462561 54.071144 51.822537 49.867233 D4 -121.023775 -123.511953 -125.878826 -128.109797 -130.049056 D5 179.990531 177.543879 175.201010 172.967083 171.010985 D6 -0.008083 -2.430635 -4.748960 -6.965251 -8.905304 D7 -179.998458 179.671533 179.337893 178.992299 178.634310 D8 0.003786 0.829010 1.653682 2.494234 3.312480 D9 0.000185 -0.353413 -0.711071 -1.073905 -1.447577 D10 180.002429 -179.195936 -178.395283 -177.571970 -176.769407 D11 179.999506 -179.610492 -179.229779 -178.854019 -178.504317 D12 0.001097 0.268588 0.530501 0.787678 1.030162 D13 0.000821 0.413690 0.817707 1.210250 1.575257 D14 -179.997588 -179.707229 -179.422013 -179.148052 -178.890264 D15 -0.001374 0.041005 0.098565 0.181647 0.309621 D16 -180.000798 -179.941784 -179.870592 -179.791817 -179.681335 D17 -180.003468 178.961026 177.936751 176.910400 175.934775 D18 -0.002892 -1.021763 -2.032406 -3.063064 -4.056181 D19 -0.002186 4.882233 9.764395 14.620665 19.488072 D20 -180.000094 -176.141892 -172.271582 -168.400159 -164.470371 D21 179.999982 -174.000092 -168.000060 -162.000089 -156.000052 D22 0.002073 4.975783 9.963964 14.979087 20.041505 D23 0.001531 0.224540 0.434264 0.615059 0.755424 D24 -179.999212 -179.870081 -179.753661 -179.650186 -179.578854 D25 180.000947 -179.792892 -179.596972 -179.411804 -179.253731 D26 0.000204 0.112487 0.215103 0.322951 0.411992 D27 -0.000519 -0.169061 -0.337108 -0.492809 -0.645941 D28 -180.001109 179.820277 179.642408 179.480043 179.329101 D29 180.000225 179.925677 179.851069 179.772820 179.688864 D30 -0.000365 -0.084985 -0.169414 -0.254327 -0.336094 D31 -0.000667 -0.156885 -0.302339 -0.439866 -0.545299 D32 179.997733 179.964757 179.938793 179.920538 179.922871 D33 179.999921 179.853723 179.718041 179.587146 179.479536 D34 -0.001680 -0.024634 -0.040827 -0.052450 -0.052294 36 37 38 39 40 Eigenvalues -- -0.887408 -0.886201 -0.884825 -0.883319 -0.881737 R1 1.509633 1.510115 1.510539 1.510973 1.511372 R2 1.094644 1.094660 1.094647 1.094581 1.094454 R3 1.094580 1.094702 1.094942 1.095348 1.095958 R4 1.094597 1.094498 1.094423 1.094296 1.094156 R5 1.416058 1.415168 1.414266 1.413358 1.412440 R6 1.398727 1.398651 1.398563 1.398462 1.398378 R7 1.402807 1.402385 1.401837 1.401250 1.400621 R8 1.482424 1.484322 1.486529 1.489161 1.492151 R9 1.391953 1.392350 1.392829 1.393344 1.393884 R10 1.088293 1.088303 1.088310 1.088312 1.088287 R11 1.394879 1.394729 1.394532 1.394307 1.394062 R12 1.086130 1.086149 1.086164 1.086186 1.086213 R13 1.396850 1.396918 1.396959 1.397009 1.397016 R14 1.086893 1.086881 1.086861 1.086838 1.086810 R15 1.087379 1.087391 1.087413 1.087426 1.087431 R16 1.216786 1.216293 1.215786 1.215232 1.214658 R17 1.114039 1.114046 1.114059 1.114040 1.114014 A1 111.062822 110.993158 110.946205 110.918098 110.921363 A2 111.962430 111.990584 111.993250 111.955724 111.874201 A3 110.417542 110.465972 110.535972 110.610401 110.693299 A4 106.052354 106.164725 106.294148 106.432308 106.593099 A5 108.620299 108.589859 108.560539 108.560534 108.569440 A6 108.565107 108.475144 108.347271 108.199592 108.024868 A7 122.471783 122.365768 122.220317 122.050701 121.843538 A8 119.942871 120.013765 120.116860 120.237827 120.386854 A9 117.585306 117.620437 117.662793 117.711428 117.769402 A10 120.314037 120.358016 120.395752 120.430275 120.458193 A11 123.022951 122.891283 122.744524 122.598974 122.446045 A12 116.420656 116.411878 116.422046 116.454019 116.543848 A13 121.094750 121.022463 120.949381 120.874946 120.800179 A14 118.883550 118.949531 119.035406 119.128480 119.234785 A15 120.021690 120.027945 120.015047 119.996245 119.964601 A16 118.928016 118.967723 119.016255 119.070611 119.134117 A17 120.441071 120.414813 120.367549 120.321578 120.261790 A18 120.629874 120.616302 120.615019 120.606810 120.603363 A19 120.263727 120.251283 120.228355 120.200772 120.165059 A20 120.111489 120.111254 120.121114 120.131075 120.146332 A21 119.624784 119.637462 119.650525 119.668124 119.688529 A22 121.781951 121.736885 121.694016 121.651122 121.609753 A23 118.816097 118.847267 118.870650 118.894404 118.909679 A24 119.399468 119.412503 119.431162 119.449644 119.475342 A25 125.906581 125.629746 125.339639 125.037440 124.739715 A26 113.846915 114.024086 114.234131 114.479300 114.755232 A27 120.072003 120.110549 120.131921 120.144371 120.143495 D1 -70.059957 -71.179743 -71.445404 -70.406247 -67.704402 D2 110.014623 108.885079 108.618901 109.672142 112.464461 D3 48.286726 47.280738 47.148817 48.318957 51.172400 D4 -131.638694 -132.654440 -132.786878 -131.602653 -128.658737 D5 169.379241 168.311432 168.067072 169.075312 171.708535 D6 -10.546179 -11.623746 -11.868623 -10.846298 -8.122602 D7 178.243853 177.880929 177.567818 177.349289 177.326976 D8 4.105180 4.807686 5.434810 5.890346 6.144134 D9 -1.829061 -2.182420 -2.494985 -2.727210 -2.837650 D10 -175.967734 -175.255663 -174.627993 -174.186152 -174.020492 D11 -178.154124 -177.860173 -177.637377 -177.521560 -177.594179 D12 1.268783 1.470292 1.615104 1.674320 1.569582 D13 1.916866 2.201621 2.424046 2.553489 2.567940 D14 -178.660228 -178.467914 -178.323473 -178.250631 -178.268299 D15 0.484238 0.680686 0.890797 1.089420 1.239876 D16 -179.551421 -179.408775 -179.257555 -179.119097 -178.999999 D17 174.997806 174.188318 173.504882 173.055796 172.926022 D18 -5.037852 -5.901143 -6.643470 -7.152721 -7.313853 D19 24.350580 29.327508 34.424406 39.776296 45.506347 D20 -160.481809 -156.280420 -151.835992 -146.934854 -141.420617 D21 -150.000060 -144.000085 -138.000136 -132.000131 -126.000157 D22 25.167550 30.391988 35.739466 41.288719 47.072879 D23 0.841982 0.883601 0.876742 0.821553 0.729119 D24 -179.526307 -179.506157 -179.515500 -179.540184 -179.579891 D25 -179.121957 -179.025981 -178.973462 -178.968130 -179.029264 D26 0.509753 0.584261 0.634296 0.670133 0.661726 D27 -0.776289 -0.889185 -0.974141 -1.022004 -1.024366 D28 179.217044 179.118356 179.055352 179.039842 179.079509 D29 179.592717 179.501381 179.419100 179.340794 179.285728 D30 -0.413950 -0.491077 -0.551407 -0.597360 -0.610397 D31 -0.634640 -0.689220 -0.715076 -0.705653 -0.663570 D32 179.945735 179.984007 -179.963467 -179.897171 -179.822705 D33 179.371995 179.303274 179.255569 179.232788 179.233032 D34 -0.047630 -0.023499 0.007178 0.041270 0.073897 41 42 43 44 45 Eigenvalues -- -0.880148 -0.878633 -0.877286 -0.876220 -0.875545 R1 1.511728 1.512051 1.512190 1.512316 1.512369 R2 1.094362 1.094441 1.094789 1.095212 1.095677 R3 1.096640 1.097141 1.097486 1.097735 1.097942 R4 1.094017 1.093965 1.093938 1.093936 1.093939 R5 1.411510 1.410526 1.409560 1.408769 1.408274 R6 1.398407 1.398579 1.398861 1.399090 1.399187 R7 1.400036 1.399561 1.399125 1.398706 1.398355 R8 1.495376 1.498535 1.501445 1.503771 1.505097 R9 1.394344 1.394684 1.394918 1.395117 1.395287 R10 1.088228 1.088120 1.087943 1.087730 1.087494 R11 1.393889 1.393831 1.393863 1.393928 1.393955 R12 1.086245 1.086281 1.086324 1.086358 1.086387 R13 1.396906 1.396645 1.396304 1.395999 1.395845 R14 1.086781 1.086752 1.086725 1.086699 1.086682 R15 1.087440 1.087451 1.087479 1.087515 1.087541 R16 1.214084 1.213497 1.212927 1.212409 1.212034 R17 1.113961 1.113932 1.113930 1.114008 1.114143 A1 110.949404 111.005324 111.086425 111.181713 111.284028 A2 111.785699 111.732444 111.738131 111.745156 111.749749 A3 110.765696 110.823240 110.881616 110.935244 110.991181 A4 106.769338 106.928702 106.995652 107.015906 106.996999 A5 108.551852 108.462405 108.326034 108.197949 108.082444 A6 107.853347 107.719223 107.634130 107.575703 107.536224 A7 121.641628 121.467630 121.321282 121.187379 121.061270 A8 120.532272 120.644665 120.738547 120.824741 120.905800 A9 117.825477 117.886925 117.939792 117.987878 118.032477 A10 120.487522 120.515587 120.554918 120.595480 120.627035 A11 122.267415 122.034950 121.670735 121.254213 120.806706 A12 116.719859 117.009250 117.474119 118.006052 118.536173 A13 120.724501 120.645608 120.562461 120.485814 120.422242 A14 119.342204 119.453604 119.548464 119.620473 119.648683 A15 119.932863 119.900490 119.888949 119.893713 119.928904 A16 119.203636 119.280840 119.359623 119.430827 119.488306 A17 120.204364 120.139930 120.083566 120.037893 120.003255 A18 120.591637 120.579112 120.556808 120.531256 120.508364 A19 120.124337 120.081471 120.041220 120.008064 119.988725 A20 120.163775 120.175874 120.193002 120.203314 120.210198 A21 119.711699 119.742316 119.765362 119.788256 119.800889 A22 121.574416 121.537939 121.503546 121.471307 121.435798 A23 118.919890 118.919906 118.921853 118.920041 118.924004 A24 119.500389 119.537182 119.570521 119.605975 119.638975 A25 124.456208 124.172348 123.964230 123.872465 123.930729 A26 115.055115 115.381689 115.656219 115.823462 115.823860 A27 120.141435 120.153791 120.175744 120.198723 120.214178 D1 -63.845051 -60.625677 -58.857848 -58.053667 -58.104411 D2 116.448456 119.702453 121.370505 121.965465 121.645853 D3 55.214767 58.637831 60.548800 61.447797 61.445561 D4 -124.491726 -121.034039 -119.222847 -118.533072 -118.804174 D5 175.522995 178.779350 -179.374033 -178.507904 -178.519007 D6 -4.183498 -0.892520 0.854320 1.511228 1.231257 D7 177.474428 177.677497 177.919024 178.327060 178.912142 D8 6.061764 5.520621 4.371518 2.780165 0.936480 D9 -2.811435 -2.641899 -2.303142 -1.691545 -0.845102 D10 -174.224099 -174.798775 -175.850649 -177.238440 -178.820764 D11 -177.821075 -178.081893 -178.336152 -178.669697 -179.084153 D12 1.336557 1.102905 0.925738 0.732587 0.511827 D13 2.461471 2.234752 1.884659 1.348837 0.673486 D14 -178.380898 -178.580451 -178.853451 -179.248878 -179.730533 D15 1.323946 1.328329 1.220708 0.916512 0.421597 D16 -178.915354 -178.870475 -178.908414 -179.090463 -179.427825 D17 173.197901 173.867802 175.032099 176.605027 178.442477 D18 -7.041400 -6.331002 -5.097023 -3.401948 -1.406946 D19 51.717281 58.417447 65.737774 73.658550 82.017144 D20 -135.067976 -127.804290 -119.457996 -110.077522 -100.017748 D21 -120.000156 -114.000167 -108.000154 -102.000109 -96.000043 D22 53.214586 59.778097 66.804076 74.263820 81.965065 D23 0.612099 0.482793 0.356907 0.255699 0.199419 D24 -179.605654 -179.641222 -179.664569 -179.688003 -179.701769 D25 -179.147193 -179.317517 -179.513532 -179.737307 -179.951581 D26 0.635054 0.558468 0.464991 0.318991 0.147232 D27 -0.985013 -0.909097 -0.789675 -0.607092 -0.374513 D28 179.173985 179.303341 179.445269 179.613353 179.783486 D29 179.233606 179.215476 179.231905 179.336326 179.526165 D30 -0.607397 -0.572086 -0.533151 -0.443229 -0.315836 D31 -0.588586 -0.482030 -0.357549 -0.213425 -0.070483 D32 -179.741432 -179.661899 -179.614745 -179.611686 -179.663627 D33 179.253137 179.306456 179.408517 179.567050 179.772168 D34 0.100291 0.126587 0.151321 0.168789 0.179024 46 47 48 49 50 Eigenvalues -- -0.875324 -0.875553 -0.876172 -0.877099 -0.878251 R1 1.512334 1.512332 1.512305 1.512341 1.512457 R2 1.096093 1.096389 1.096564 1.096633 1.096601 R3 1.098069 1.098096 1.098087 1.098004 1.097898 R4 1.093959 1.093968 1.093962 1.093962 1.093962 R5 1.408157 1.408407 1.408890 1.409521 1.410196 R6 1.399137 1.398977 1.398825 1.398689 1.398595 R7 1.398183 1.398243 1.398577 1.399074 1.399674 R8 1.505198 1.504086 1.502226 1.499807 1.497135 R9 1.395357 1.395299 1.395115 1.394777 1.394338 R10 1.087279 1.087097 1.086938 1.086807 1.086682 R11 1.393992 1.394053 1.394110 1.394235 1.394413 R12 1.086398 1.086395 1.086387 1.086368 1.086348 R13 1.395832 1.395930 1.396057 1.396188 1.396288 R14 1.086671 1.086672 1.086686 1.086703 1.086723 R15 1.087570 1.087588 1.087585 1.087575 1.087558 R16 1.211858 1.211951 1.212246 1.212738 1.213365 R17 1.114311 1.114403 1.114360 1.114155 1.113795 A1 111.381958 111.466521 111.540134 111.609107 111.675421 A2 111.750015 111.748562 111.759179 111.781837 111.810148 A3 111.034292 111.048415 111.037516 110.998292 110.937624 A4 106.965036 106.941564 106.921236 106.918208 106.931523 A5 107.983390 107.904833 107.847978 107.798524 107.761379 A6 107.516158 107.514179 107.513008 107.509576 107.497174 A7 120.966180 120.924666 120.951102 121.043672 121.181669 A8 120.965155 120.980403 120.936821 120.846535 120.722803 A9 118.066518 118.089979 118.103611 118.097762 118.080629 A10 120.635765 120.619549 120.578564 120.533864 120.491008 A11 120.429014 120.189894 120.163337 120.281622 120.506457 A12 118.933513 119.137951 119.117137 118.957151 118.709649 A13 120.387913 120.382595 120.405894 120.448738 120.499534 A14 119.623011 119.547968 119.432174 119.282878 119.116653 A15 119.988354 120.067995 120.159896 120.265943 120.381200 A16 119.519754 119.525913 119.512409 119.480352 119.440705 A17 119.988782 119.998712 120.013888 120.047841 120.089051 A18 120.491388 120.475334 120.473690 120.471806 120.470243 A19 119.984387 119.995442 120.014800 120.041272 120.070207 A20 120.216293 120.211724 120.206119 120.200726 120.191796 A21 119.799294 119.792817 119.778926 119.757651 119.737452 A22 121.405400 121.379847 121.365137 121.364519 121.373061 A23 118.934760 118.952809 118.964638 118.978465 118.991850 A24 119.659588 119.667339 119.669931 119.656237 119.633871 A25 124.110581 124.318120 124.470558 124.536135 124.519426 A26 115.668345 115.459431 115.291364 115.212655 115.222398 A27 120.219823 120.216490 120.215247 120.213059 120.210967 D1 -58.824888 -59.589216 -60.184813 -60.184306 -59.695903 D2 120.631768 119.585761 118.736638 118.529885 118.872985 D3 60.751254 60.013717 59.449730 59.509075 60.079447 D4 -119.792090 -120.811306 -121.628819 -121.776734 -121.351664 D5 -179.209184 -179.940567 179.493678 179.537141 -179.930616 D6 0.247472 -0.765590 -1.584872 -1.748668 -1.361728 D7 179.580831 -179.797321 -179.330238 -179.011155 -178.810052 D8 -0.899798 -2.457772 -3.683906 -4.546379 -5.105537 D9 0.108829 1.004446 1.718520 2.240247 2.584334 D10 179.628200 178.343996 177.364852 176.705023 176.288849 D11 -179.523289 -179.921462 179.778917 179.561836 179.410200 D12 0.293074 0.103693 -0.023022 -0.115839 -0.186883 D13 -0.051282 -0.723698 -1.269684 -1.686986 -1.977503 D14 179.765082 179.301458 178.928377 178.635339 178.425414 D15 -0.175986 -0.746465 -1.188803 -1.493582 -1.676591 D16 -179.866809 179.690005 179.329428 179.073171 178.909138 D17 -179.702455 -178.113711 -176.880221 -176.030853 -175.492753 D18 0.606722 2.322759 3.638009 4.535899 5.092976 D19 90.472505 98.621227 106.290360 113.448690 120.184876 D20 -89.934934 -80.489207 -71.968122 -64.299948 -57.310819 D21 -90.000020 -83.999959 -77.999927 -71.999900 -65.999947 D22 89.592541 96.889607 103.741590 110.251462 116.504358 D23 0.181340 0.176332 0.157373 0.124299 0.080793 D24 -179.718902 -179.749634 -179.801311 -179.865661 -179.932632 D25 179.871031 179.737586 179.635360 179.551956 179.487628 D26 -0.029210 -0.188379 -0.323324 -0.438004 -0.525797 D27 -0.123085 0.108748 0.299524 0.440991 0.541844 D28 179.935536 -179.939230 -179.844081 -179.775282 -179.727413 D29 179.776645 -179.965647 -179.741986 -179.569093 -179.444679 D30 -0.164735 -0.013625 0.114409 0.214634 0.286064 D31 0.059556 0.175658 0.274870 0.364603 0.435214 D32 -179.755500 -179.849674 -179.924564 -179.959871 -179.970246 D33 -179.998819 -179.776566 -179.582142 -179.420087 -179.296758 D34 0.186126 0.198102 0.218424 0.255440 0.297783 51 52 53 54 55 Eigenvalues -- -0.879553 -0.880931 -0.882318 -0.883650 -0.884877 R1 1.512635 1.512867 1.513130 1.513431 1.513700 R2 1.096532 1.096412 1.096291 1.096173 1.096077 R3 1.097800 1.097704 1.097594 1.097470 1.097337 R4 1.093957 1.093966 1.093967 1.093981 1.093984 R5 1.410838 1.411428 1.411954 1.412414 1.412834 R6 1.398567 1.398560 1.398646 1.398741 1.398919 R7 1.400320 1.400957 1.401570 1.402131 1.402642 R8 1.494439 1.491875 1.489555 1.487567 1.485968 R9 1.393828 1.393263 1.392667 1.392046 1.391459 R10 1.086553 1.086426 1.086298 1.086165 1.086056 R11 1.394636 1.394918 1.395235 1.395587 1.395935 R12 1.086333 1.086319 1.086310 1.086304 1.086306 R13 1.396361 1.396402 1.396359 1.396291 1.396155 R14 1.086754 1.086779 1.086810 1.086831 1.086861 R15 1.087534 1.087509 1.087485 1.087459 1.087438 R16 1.214070 1.214807 1.215520 1.216207 1.216807 R17 1.113316 1.112755 1.112157 1.111541 1.110914 A1 111.749785 111.822069 111.888120 111.947841 111.998566 A2 111.840612 111.869894 111.902194 111.933142 111.970351 A3 110.865943 110.788056 110.708319 110.629915 110.555030 A4 106.941444 106.966374 106.991863 107.028180 107.052638 A5 107.734769 107.708973 107.686580 107.660192 107.635608 A6 107.478391 107.453647 107.430170 107.406345 107.391735 A7 121.349149 121.524801 121.713290 121.895081 122.083063 A8 120.579459 120.430960 120.274129 120.120996 119.963503 A9 118.054684 118.026981 117.995545 117.968051 117.939567 A10 120.459687 120.436821 120.421423 120.411551 120.401784 A11 120.751485 121.007024 121.236213 121.436176 121.587461 A12 118.461349 118.224058 118.031751 117.881855 117.795717 A13 120.549017 120.593997 120.636061 120.671222 120.707943 A14 118.939074 118.760957 118.585193 118.422739 118.265785 A15 120.509325 120.642632 120.776642 120.904348 121.025017 A16 119.396265 119.354861 119.316095 119.285002 119.256117 A17 120.131980 120.179233 120.219888 120.265332 120.295194 A18 120.471737 120.465870 120.463935 120.449552 120.448528 A19 120.105463 120.138726 120.170080 120.196661 120.218376 A20 120.181564 120.171762 120.161396 120.154175 120.146490 A21 119.712264 119.688689 119.667639 119.648275 119.634328 A22 121.382755 121.393985 121.408353 121.420965 121.438568 A23 118.998268 119.012211 119.015406 119.027581 119.023020 A24 119.617414 119.592147 119.574637 119.550045 119.537323 A25 124.441479 124.343173 124.249142 124.190787 124.134274 A26 115.298199 115.408364 115.525183 115.635857 115.744196 A27 120.208979 120.198039 120.179652 120.134321 120.090697 D1 -58.884541 -58.033208 -57.353069 -56.965619 -56.789821 D2 119.599564 120.425662 121.115202 121.555412 121.827249 D3 60.975764 61.929346 62.710576 63.208015 63.476967 D4 -120.540130 -119.611784 -118.821152 -118.270955 -117.905964 D5 -179.086598 -178.197880 -177.479113 -177.044542 -176.820239 D6 -0.602493 0.260990 0.989159 1.476489 1.796831 D7 -178.701623 -178.670537 -178.727955 -178.845809 -179.020752 D8 -5.373664 -5.405199 -5.254479 -4.946009 -4.467044 D9 2.777204 2.834817 2.770180 2.602607 2.335408 D10 176.105163 176.100156 176.243656 176.502407 176.889115 D11 179.305335 179.254776 179.267137 179.324111 179.426784 D12 -0.238035 -0.274872 -0.270106 -0.242035 -0.191644 D13 -2.161617 -2.233419 -2.208556 -2.097590 -1.899526 D14 178.295013 178.236932 178.254200 178.336264 178.482045 D15 -1.759109 -1.761639 -1.693449 -1.564894 -1.387556 D16 178.822764 178.799959 178.830120 178.903888 179.015947 D17 -175.237581 -175.211241 -175.372219 -175.677274 -176.143620 D18 5.344292 5.350357 5.151350 4.791508 4.259882 D19 126.541375 132.589510 138.375400 143.951341 149.309819 D20 -50.847363 -44.822920 -39.152470 -33.771118 -28.665346 D21 -59.999915 -53.999915 -47.999930 -41.999922 -35.999904 D22 122.611347 128.587655 134.472200 140.277619 146.024931 D23 0.036522 -0.005222 -0.036825 -0.065498 -0.076321 D24 179.986610 179.925796 179.859522 179.812054 179.778191 D25 179.445472 179.422558 179.428066 179.454010 179.508962 D26 -0.604441 -0.646424 -0.675588 -0.668438 -0.636527 D27 0.597916 0.627390 0.620089 0.591827 0.532271 D28 -179.709427 -179.703493 -179.723395 -179.752522 -179.795573 D29 -179.351998 -179.303426 -179.275999 -179.285495 -179.322013 D30 0.340659 0.365691 0.380517 0.370157 0.350144 D31 0.496533 0.525427 0.536349 0.522299 0.485664 D32 -179.962876 -179.947604 -179.928948 -179.913780 -179.897833 D33 -179.197571 -179.145292 -179.121866 -179.135097 -179.188173 D34 0.343021 0.381678 0.412837 0.428824 0.428330 56 57 58 59 60 Eigenvalues -- -0.885958 -0.886864 -0.887578 -0.888091 -0.888400 R1 1.513977 1.514206 1.514441 1.514604 1.514707 R2 1.096016 1.095998 1.096017 1.096086 1.096194 R3 1.097182 1.097012 1.096839 1.096654 1.096485 R4 1.093983 1.094000 1.093982 1.093990 1.093987 R5 1.413190 1.413543 1.413754 1.413947 1.414054 R6 1.399113 1.399261 1.399470 1.399592 1.399679 R7 1.403071 1.403430 1.403690 1.403884 1.403992 R8 1.484708 1.483791 1.483141 1.482735 1.482507 R9 1.390907 1.390386 1.390000 1.389686 1.389496 R10 1.085950 1.085859 1.085787 1.085747 1.085713 R11 1.396268 1.396576 1.396821 1.396995 1.397108 R12 1.086310 1.086312 1.086318 1.086326 1.086330 R13 1.395994 1.395865 1.395695 1.395577 1.395510 R14 1.086886 1.086901 1.086920 1.086934 1.086940 R15 1.087415 1.087395 1.087382 1.087365 1.087354 R16 1.217329 1.217774 1.218105 1.218349 1.218487 R17 1.110341 1.109811 1.109377 1.109021 1.108826 A1 112.039816 112.074108 112.102304 112.114515 112.124922 A2 112.006421 112.042834 112.071737 112.098537 112.116838 A3 110.486219 110.427970 110.373227 110.339424 110.317158 A4 107.079925 107.109356 107.127665 107.149602 107.158098 A5 107.606794 107.569937 107.541181 107.502729 107.468318 A6 107.383262 107.376306 107.383426 107.393567 107.412119 A7 122.257626 122.409273 122.550284 122.647336 122.709803 A8 119.816472 119.686124 119.567877 119.485750 119.431488 A9 117.914594 117.896099 117.876596 117.864386 117.858041 A10 120.393922 120.384778 120.377591 120.369512 120.364782 A11 121.704556 121.783513 121.845151 121.887520 121.901933 A12 117.743046 117.725791 117.717296 117.715904 117.726539 A13 120.739736 120.767908 120.794009 120.813859 120.825260 A14 118.127830 117.998277 117.909769 117.826593 117.785431 A15 121.131564 121.233294 121.295944 121.359418 121.389278 A16 119.234056 119.217350 119.202823 119.193566 119.189228 A17 120.324156 120.350854 120.366337 120.379767 120.387347 A18 120.441607 120.431644 120.430727 120.426596 120.423406 A19 120.234183 120.247050 120.252554 120.256466 120.257963 A20 120.141923 120.141335 120.139635 120.139187 120.141247 A21 119.623218 119.611132 119.607500 119.604200 119.600750 A22 121.455524 121.468202 121.485662 121.497410 121.503517 A23 119.020225 119.027750 119.014649 119.012670 119.012578 A24 119.523474 119.503564 119.499423 119.489803 119.483879 A25 124.129247 124.149146 124.178324 124.205209 124.233015 A26 115.818984 115.877148 115.915625 115.942922 115.952061 A27 120.029485 119.959295 119.897816 119.848212 119.813999 D1 -56.961811 -57.351522 -57.892575 -58.638626 -59.433846 D2 121.788914 121.564907 121.256280 120.770371 120.262338 D3 63.394586 63.092818 62.615900 61.925933 61.162142 D4 -117.854688 -117.990752 -118.235246 -118.665070 -119.141674 D5 -176.936160 -177.262192 -177.748184 -178.430625 -179.174037 D6 1.814565 1.654237 1.400670 0.978373 0.522147 D7 -179.217730 -179.432546 -179.598733 -179.754524 -179.884622 D8 -3.897246 -3.260037 -2.479608 -1.690360 -0.851134 D9 2.008887 1.632576 1.238753 0.827401 0.414671 D10 177.329372 177.805085 178.357878 178.891565 179.448158 D11 179.546484 179.677016 179.773727 179.868508 179.938967 D12 -0.131097 -0.068703 -0.037653 -0.006854 -0.001376 D13 -1.649074 -1.358052 -1.037902 -0.694383 -0.350179 D14 178.673345 178.896229 179.150718 179.430254 179.709478 D15 -1.178597 -0.939580 -0.704719 -0.471886 -0.234312 D16 179.156938 179.319871 179.484520 179.657552 179.828939 D17 -176.680684 -177.264246 -177.940362 -178.615190 -179.307356 D18 3.654851 2.995205 2.248877 1.514248 0.755895 D19 154.560466 159.729930 164.807467 169.886638 174.942099 D20 -23.717060 -18.883924 -14.144043 -9.414331 -4.706205 D21 -29.999953 -23.999976 -17.999991 -12.000018 -6.000003 D22 151.722521 157.386170 163.048499 168.699013 174.351692 D23 -0.081584 -0.085545 -0.074491 -0.046615 -0.025630 D24 179.764085 179.773020 179.803542 179.856578 179.924810 D25 179.572722 179.646539 179.729806 179.819332 179.908818 D26 -0.581609 -0.494896 -0.392161 -0.277475 -0.140742 D27 0.459367 0.375209 0.287182 0.187748 0.094247 D28 -179.841097 -179.878624 -179.916436 -179.952196 -179.978350 D29 -179.386117 -179.483239 -179.590770 -179.715398 -179.856175 D30 0.313419 0.262928 0.205612 0.144658 0.071228 D31 0.432406 0.368657 0.286033 0.194246 0.099479 D32 -179.891604 -179.886810 -179.903484 -179.930974 -179.960454 D33 -179.268689 -179.378856 -179.511433 -179.666559 -179.828316 D34 0.407301 0.365677 0.299051 0.208222 0.111751 61 Eigenvalues -- -0.888503 R1 1.514741 R2 1.096326 R3 1.096323 R4 1.093988 R5 1.414106 R6 1.399709 R7 1.404035 R8 1.482437 R9 1.389432 R10 1.085705 R11 1.397144 R12 1.086330 R13 1.395482 R14 1.086943 R15 1.087351 R16 1.218539 R17 1.108740 A1 112.121933 A2 112.127728 A3 110.309082 A4 107.162456 A5 107.438331 A6 107.437765 A7 122.732698 A8 119.412418 A9 117.854884 A10 120.362612 A11 121.911211 A12 117.726177 A13 120.830105 A14 117.767015 A15 121.402879 A16 119.186887 A17 120.389521 A18 120.423591 A19 120.258860 A20 120.140225 A21 119.600915 A22 121.506651 A23 119.011412 A24 119.481937 A25 124.241801 A26 115.955722 A27 119.802476 D1 -60.316987 D2 119.677999 D3 60.290270 D4 -119.714743 D5 179.988190 D6 -0.016824 D7 179.990987 D8 -0.006436 D9 -0.004073 D10 -180.001496 D11 -179.991025 D12 0.006177 D13 0.004205 D14 180.001407 D15 0.000421 D16 180.001020 D17 179.997949 D18 -0.001452 D19 179.997440 D20 -0.001516 D21 -0.000048 D22 -179.999004 D23 0.003211 D24 -179.998980 D25 -179.997410 D26 0.000399 D27 -0.003110 D28 -180.001158 D29 179.999082 D30 0.001033 D31 -0.000653 D32 -179.997842 D33 179.997406 D34 0.000217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035985 -0.489828 0.051421 2 6 0 0.013013 -0.176110 1.533140 3 6 0 1.179478 0.146352 2.264628 4 6 0 1.100676 0.429067 3.637645 5 6 0 -0.119112 0.397868 4.302223 6 6 0 -1.276625 0.080129 3.587228 7 6 0 -1.204947 -0.201845 2.222412 8 1 0 -2.113725 -0.447581 1.678291 9 1 0 -2.239016 0.051223 4.091622 10 1 0 -0.171824 0.617843 5.364742 11 1 0 2.022286 0.671500 4.157853 12 6 0 2.515813 0.199535 1.625095 13 8 0 3.547289 0.472273 2.213744 14 1 0 2.544136 -0.028610 0.540451 15 1 0 0.418726 0.348638 -0.542224 16 1 0 0.662273 -1.360248 -0.176738 17 1 0 -0.974297 -0.710208 -0.305750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514741 0.000000 3 C 2.571106 1.414106 0.000000 4 C 3.852135 2.445034 1.404035 0.000000 5 C 4.345271 2.831029 2.429278 1.389432 0.000000 6 C 3.814410 2.438873 2.790358 2.403302 1.397144 7 C 2.517151 1.399709 2.410084 2.777919 2.421633 8 H 2.696247 2.148903 3.397313 3.865224 3.402688 9 H 4.668146 3.416012 3.877249 3.391519 2.158357 10 H 5.431528 3.917358 3.414532 2.153544 1.086330 11 H 4.707108 3.412439 2.137851 1.085705 2.163633 12 C 3.016822 2.532502 1.482437 2.470963 3.761540 13 O 4.234446 3.657147 2.390678 2.831126 4.220163 14 H 2.596669 2.722824 2.205830 3.447558 4.628791 15 H 1.096326 2.178784 2.915147 4.235898 4.874460 16 H 1.096323 2.178854 2.915066 4.235961 4.874692 17 H 1.093988 2.154428 3.461111 4.599329 4.815869 6 7 8 9 10 6 C 0.000000 7 C 1.395482 0.000000 8 H 2.150175 1.087351 0.000000 9 H 1.086943 2.151113 2.467523 0.000000 10 H 2.160851 3.407854 4.300701 2.493025 0.000000 11 H 3.399728 3.863120 4.950471 4.306719 2.504711 12 C 4.271628 3.789715 4.674849 5.358558 4.624211 13 O 5.030942 4.799818 5.760201 6.097953 4.876656 14 H 4.888035 4.112739 4.813095 5.957829 5.573878 15 H 4.471989 3.253084 3.460919 5.350194 5.942513 16 H 4.472298 3.253356 3.461251 5.350572 5.942774 17 H 3.983881 2.589061 2.302974 4.638552 5.878959 11 12 13 14 15 11 H 0.000000 12 C 2.623201 0.000000 13 O 2.478888 1.218539 0.000000 14 H 3.721301 1.108740 2.014227 0.000000 15 H 4.976582 3.019482 4.171156 2.414926 0.000000 16 H 4.976577 3.019128 4.170834 2.414338 1.764423 17 H 5.550891 4.091046 5.309506 3.682391 1.765670 16 17 16 H 0.000000 17 H 1.765661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4763194 1.5568636 0.9615996 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.14147 -10.27105 -10.21685 -10.20558 -10.20085 Alpha occ. eigenvalues -- -10.19966 -10.19927 -10.19860 -10.19700 -1.03584 Alpha occ. eigenvalues -- -0.86817 -0.78519 -0.76325 -0.70019 -0.64994 Alpha occ. eigenvalues -- -0.59988 -0.56907 -0.51601 -0.48332 -0.45850 Alpha occ. eigenvalues -- -0.43828 -0.43495 -0.42254 -0.42004 -0.39866 Alpha occ. eigenvalues -- -0.39312 -0.35956 -0.35596 -0.34974 -0.25948 Alpha occ. eigenvalues -- -0.25481 -0.25079 Alpha virt. eigenvalues -- -0.06274 -0.00811 0.04271 0.09218 0.09649 Alpha virt. eigenvalues -- 0.13304 0.14658 0.15793 0.16433 0.17531 Alpha virt. eigenvalues -- 0.18630 0.19385 0.21748 0.27051 0.27612 Alpha virt. eigenvalues -- 0.30712 0.32691 0.35239 0.37574 0.48146 Alpha virt. eigenvalues -- 0.50034 0.50619 0.52191 0.54094 0.54539 Alpha virt. eigenvalues -- 0.55105 0.55598 0.58909 0.60323 0.60719 Alpha virt. eigenvalues -- 0.62149 0.62593 0.64980 0.67329 0.68678 Alpha virt. eigenvalues -- 0.71395 0.71571 0.73742 0.79667 0.81950 Alpha virt. eigenvalues -- 0.82163 0.83356 0.84247 0.85217 0.87848 Alpha virt. eigenvalues -- 0.88476 0.90592 0.94152 0.94640 0.97549 Alpha virt. eigenvalues -- 0.98785 1.00410 1.04243 1.05716 1.09338 Alpha virt. eigenvalues -- 1.11509 1.16824 1.19112 1.24276 1.24329 Alpha virt. eigenvalues -- 1.31387 1.33435 1.38544 1.39108 1.43962 Alpha virt. eigenvalues -- 1.45029 1.46984 1.49090 1.49224 1.53779 Alpha virt. eigenvalues -- 1.66775 1.73204 1.75012 1.75150 1.78550 Alpha virt. eigenvalues -- 1.84374 1.86082 1.86661 1.90694 1.91452 Alpha virt. eigenvalues -- 1.94459 1.99066 2.01683 2.04421 2.08199 Alpha virt. eigenvalues -- 2.12266 2.13904 2.18017 2.20653 2.24124 Alpha virt. eigenvalues -- 2.24251 2.27842 2.31053 2.32946 2.36649 Alpha virt. eigenvalues -- 2.43294 2.43740 2.52934 2.59582 2.61096 Alpha virt. eigenvalues -- 2.65450 2.66320 2.73331 2.75750 2.76452 Alpha virt. eigenvalues -- 2.87704 2.96213 2.98448 3.14763 3.40573 Alpha virt. eigenvalues -- 3.91519 4.06228 4.09169 4.11673 4.22779 Alpha virt. eigenvalues -- 4.24697 4.36163 4.40774 4.71849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239878 0.346062 -0.066268 0.008593 -0.000091 0.008024 2 C 0.346062 4.748286 0.500506 -0.048790 -0.035783 -0.025195 3 C -0.066268 0.500506 5.095803 0.464947 -0.023964 -0.044567 4 C 0.008593 -0.048790 0.464947 5.036489 0.493771 -0.023161 5 C -0.000091 -0.035783 -0.023964 0.493771 4.900966 0.532833 6 C 0.008024 -0.025195 -0.044567 -0.023161 0.532833 4.875930 7 C -0.066064 0.531508 -0.002296 -0.054954 -0.027520 0.516584 8 H -0.011026 -0.038584 0.005299 0.000499 0.004645 -0.045863 9 H -0.000190 0.003720 0.000968 0.004146 -0.041776 0.356879 10 H 0.000010 0.001004 0.003252 -0.040130 0.361222 -0.042122 11 H -0.000130 0.004890 -0.041500 0.352590 -0.040621 0.004097 12 C -0.014871 -0.042602 0.270011 -0.047278 0.007642 -0.000282 13 O 0.000028 0.002899 -0.081025 0.003185 0.001007 -0.000013 14 H 0.006899 -0.008240 -0.112174 0.009513 -0.000011 -0.000034 15 H 0.362074 -0.023418 -0.002426 -0.000067 0.000027 -0.000207 16 H 0.362071 -0.023413 -0.002427 -0.000067 0.000027 -0.000207 17 H 0.364861 -0.030220 0.002871 -0.000128 0.000016 0.000175 7 8 9 10 11 12 1 C -0.066064 -0.011026 -0.000190 0.000010 -0.000130 -0.014871 2 C 0.531508 -0.038584 0.003720 0.001004 0.004890 -0.042602 3 C -0.002296 0.005299 0.000968 0.003252 -0.041500 0.270011 4 C -0.054954 0.000499 0.004146 -0.040130 0.352590 -0.047278 5 C -0.027520 0.004645 -0.041776 0.361222 -0.040621 0.007642 6 C 0.516584 -0.045863 0.356879 -0.042122 0.004097 -0.000282 7 C 4.969553 0.353761 -0.038160 0.004228 0.000495 0.006122 8 H 0.353761 0.598467 -0.005377 -0.000177 0.000018 -0.000103 9 H -0.038160 -0.005377 0.586268 -0.005078 -0.000169 0.000011 10 H 0.004228 -0.000177 -0.005078 0.583266 -0.004173 -0.000151 11 H 0.000495 0.000018 -0.000169 -0.004173 0.551918 -0.009894 12 C 0.006122 -0.000103 0.000011 -0.000151 -0.009894 4.737732 13 O -0.000077 0.000000 0.000000 0.000004 0.016529 0.551211 14 H -0.000272 0.000009 -0.000000 0.000003 0.000774 0.348694 15 H 0.000576 0.000186 0.000003 -0.000000 -0.000002 0.000282 16 H 0.000580 0.000186 0.000003 -0.000000 -0.000002 0.000282 17 H -0.003486 0.008119 -0.000014 -0.000000 0.000003 0.000370 13 14 15 16 17 1 C 0.000028 0.006899 0.362074 0.362071 0.364861 2 C 0.002899 -0.008240 -0.023418 -0.023413 -0.030220 3 C -0.081025 -0.112174 -0.002426 -0.002427 0.002871 4 C 0.003185 0.009513 -0.000067 -0.000067 -0.000128 5 C 0.001007 -0.000011 0.000027 0.000027 0.000016 6 C -0.000013 -0.000034 -0.000207 -0.000207 0.000175 7 C -0.000077 -0.000272 0.000576 0.000580 -0.003486 8 H 0.000000 0.000009 0.000186 0.000186 0.008119 9 H 0.000000 -0.000000 0.000003 0.000003 -0.000014 10 H 0.000004 0.000003 -0.000000 -0.000000 -0.000000 11 H 0.016529 0.000774 -0.000002 -0.000002 0.000003 12 C 0.551211 0.348694 0.000282 0.000282 0.000370 13 O 7.975635 -0.059990 0.000016 0.000016 -0.000001 14 H -0.059990 0.709237 0.001095 0.001099 0.000167 15 H 0.000016 0.001095 0.550702 -0.033491 -0.026931 16 H 0.000016 0.001099 -0.033491 0.550702 -0.026931 17 H -0.000001 0.000167 -0.026931 -0.026931 0.549145 Mulliken charges: 1 1 C -0.539862 2 C 0.137370 3 C 0.032991 4 C -0.159158 5 C -0.132389 6 C -0.112871 7 C -0.190579 8 H 0.129940 9 H 0.138768 10 H 0.138844 11 H 0.165177 12 C 0.192825 13 O -0.409425 14 H 0.103230 15 H 0.171580 16 H 0.171573 17 H 0.161986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034723 2 C 0.137370 3 C 0.032991 4 C 0.006019 5 C 0.006454 6 C 0.025897 7 C -0.060639 12 C 0.296055 13 O -0.409425 Electronic spatial extent (au): = 2507.2791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2082 Y= -0.6027 Z= -0.6846 Tot= 3.3354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7521 YY= -53.9374 ZZ= -48.6987 XY= -1.5985 XZ= -9.2722 YZ= 0.1738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6227 YY= 1.1920 ZZ= 6.4307 XY= -1.5985 XZ= -9.2722 YZ= 0.1738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -155.9118 YYY= -12.3759 ZZZ= -322.4650 XYY= -29.1741 XXY= -13.7594 XXZ= -146.1313 XZZ= -53.5647 YZZ= 3.0097 YYZ= -127.5192 XYZ= -3.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1142.5725 YYYY= -98.5927 ZZZZ= -2060.5445 XXXY= -82.4714 XXXZ= -317.7399 YYYX= -50.5893 YYYZ= -85.7274 ZZZX= -219.6179 ZZZY= -36.0988 XXYY= -172.0225 XXZZ= -580.9766 YYZZ= -424.9655 XXYZ= -46.6799 YYXZ= -51.7063 ZZXY= -20.6598 N-N= 4.018704509923D+02 E-N=-1.697573967384D+03 KE= 3.812085538010D+02 B after Tr= 0.061594 0.926172 0.098011 Rot= 0.992102 -0.104440 -0.000399 0.069468 Ang= -14.41 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,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 C,3,B11,4,A10,5,D9,0 O,12,B12,3,A11,4,D10,0 H,12,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51474088 B2=1.41410636 B3=1.40403499 B4=1.38943166 B5=1.39714412 B6=1.39970866 B7=1.08735088 B8=1.08694288 B9=1.08633027 B10=1.08570538 B11=1.48243708 B12=1.21853885 B13=1.10874001 B14=1.0963257 B15=1.09632325 B16=1.09398758 A1=122.73269799 A2=120.36261198 A3=120.8301053 A4=119.18688741 A5=117.85488426 A6=119.01141242 A7=120.14022537 A8=120.42359142 A9=121.40287945 A10=117.72617683 A11=124.24180126 A12=115.95572248 A13=112.12193285 A14=112.12772826 A15=110.30908201 D1=179.99098723 D2=0.00042069 D3=0.0032111 D4=-0.00407299 D5=-179.9985933 D6=179.99884154 D7=179.99908162 D8=-179.99741009 D9=179.99794922 D10=0. D11=-179.99900399 D12=-60.31698702 D13=60.29027027 D14=179.98818988 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Scan\RB3LYP\6-31G(d)\C8H8O1\BESSELMAN\16-May-2020 \0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\ C8H8O\\0,1\C,0.0359852265,-0.4898278118,0.0514206169\C,0.0130134053,-0 .1761103907,1.5331404276\C,1.1794784767,0.1463521263,2.2646279231\C,1. 1006758069,0.4290673611,3.6376452218\C,-0.1191123641,0.3978681636,4.30 22231038\C,-1.2766248589,0.0801293904,3.5872275802\C,-1.2049467403,-0. 2018452868,2.2224118768\H,-2.113725292,-0.4475805923,1.6782909047\H,-2 .2390155748,0.0512233199,4.0916216386\H,-0.1718235753,0.6178426803,5.3 647418999\H,2.0222864232,0.671500303,4.1578531825\C,2.5158125177,0.199 5350702,1.625094821\O,3.5472886735,0.4722733534,2.2137438582\H,2.54413 56664,-0.028610088,0.5404511028\H,0.4187262953,0.3486384065,-0.5422238 223\H,0.6622731785,-1.3602483215,-0.176737688\H,-0.9742971707,-0.71020 76835,-0.305750223\\Version=ES64L-G16RevC.01\HF=-384.8885038,-384.8884 012,-384.8880923,-384.8875787,-384.8868643,-384.8859581,-384.8848775,- 384.8836505,-384.8823175,-384.8809314,-384.8795535,-384.8782517,-384.8 770995,-384.876173,-384.8755539,-384.8753247,-384.8755462,-384.8762215 ,-384.877287,-384.8786343,-384.8801492,-384.8817374,-384.8833196,-384. 8848254,-384.8862006,-384.8874085,-384.8884234,-384.8892278,-384.88980 98,-384.8901618,-384.8902796,-384.8901618,-384.8898096,-384.8892275,-3 84.8884231,-384.8874085,-384.8862008,-384.8848254,-384.8833195,-384.88 17368,-384.8801484,-384.8786334,-384.8772861,-384.8762203,-384.8755449 ,-384.8753241,-384.8755531,-384.876172,-384.8770988,-384.8782513,-384. 8795531,-384.8809313,-384.8823175,-384.8836502,-384.8848771,-384.88595 78,-384.8868639,-384.8875781,-384.8880915,-384.8884002,-384.888503\RMS D=3.756e-09,9.734e-09,5.458e-09,3.759e-09,2.990e-09,6.277e-09,2.726e-0 9,8.206e-09,6.245e-09,4.904e-09,4.878e-09,8.372e-09,7.082e-09,3.838e-0 9,4.456e-09,5.600e-09,7.744e-09,5.453e-09,8.318e-09,9.904e-09,8.488e-0 9,6.485e-09,9.007e-09,6.960e-09,7.496e-09,2.421e-09,6.346e-09,3.931e-0 9,5.170e-09,3.707e-09,3.728e-09,8.448e-09,3.408e-09,3.879e-09,5.193e-0 9,2.729e-09,3.679e-09,2.372e-09,8.126e-09,2.756e-09,6.021e-09,9.827e-0 9,5.642e-09,9.730e-09,9.041e-09,9.240e-09,4.151e-09,7.006e-09,7.921e-0 9,6.060e-09,9.357e-09,8.512e-09,4.651e-09,4.020e-09,3.581e-09,3.620e-0 9,5.504e-09,4.709e-09,9.097e-09,1.989e-09,8.318e-09\PG=C01 [X(C8H8O1)] \\@ The archive entry for this job was punched. THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 10 hours 27 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 53 minutes 4.2 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 18:33:29 2020.