Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200929/Gau-11204.inp" -scrdir="/scratch/webmo-13362/200929/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11205. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Methyl Salicylate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 O 5 B13 4 A12 9 D11 0 H 14 B14 5 A13 4 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.43667 B2 1.35318 B3 1.52895 B4 1.41393 B5 1.40351 B6 1.38754 B7 1.39504 B8 1.41377 B9 1.08245 B10 1.08566 B11 1.08652 B12 1.0895 B13 1.36581 B14 0.97033 B15 1.21574 B16 1.09636 B17 1.09587 B18 1.09457 A1 132.21832 A2 127.73369 A3 132.09894 A4 120.60371 A5 121.48989 A6 119.19373 A7 116.01966 A8 116.40322 A9 120.79963 A10 119.8008 A11 118.46981 A12 121.24416 A13 108.45448 A14 117.91063 A15 112.06488 A16 104.18022 A17 111.5569 D1 -9.54065 D2 -0.97211 D3 -178.8237 D4 0.3011 D5 -0.13367 D6 -0.13658 D7 -179.72239 D8 179.88783 D9 179.7147 D10 179.91409 D11 179.50771 D12 -179.43194 D13 177.65016 D14 -51.32176 D15 -169.43744 D16 72.45856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4367 estimate D2E/DX2 ! ! R2 R(1,17) 1.0964 estimate D2E/DX2 ! ! R3 R(1,18) 1.0959 estimate D2E/DX2 ! ! R4 R(1,19) 1.0946 estimate D2E/DX2 ! ! R5 R(2,3) 1.3532 estimate D2E/DX2 ! ! R6 R(3,4) 1.5289 estimate D2E/DX2 ! ! R7 R(3,16) 1.2157 estimate D2E/DX2 ! ! R8 R(4,5) 1.4139 estimate D2E/DX2 ! ! R9 R(4,9) 1.4138 estimate D2E/DX2 ! ! R10 R(5,6) 1.4035 estimate D2E/DX2 ! ! R11 R(5,14) 1.3658 estimate D2E/DX2 ! ! R12 R(6,7) 1.3875 estimate D2E/DX2 ! ! R13 R(6,13) 1.0895 estimate D2E/DX2 ! ! R14 R(7,8) 1.395 estimate D2E/DX2 ! ! R15 R(7,12) 1.0865 estimate D2E/DX2 ! ! R16 R(8,9) 1.3873 estimate D2E/DX2 ! ! R17 R(8,11) 1.0857 estimate D2E/DX2 ! ! R18 R(9,10) 1.0825 estimate D2E/DX2 ! ! R19 R(14,15) 0.9703 estimate D2E/DX2 ! ! A1 A(2,1,17) 112.0649 estimate D2E/DX2 ! ! A2 A(2,1,18) 104.1802 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.5569 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.3541 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.9512 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.5582 estimate D2E/DX2 ! ! A7 A(1,2,3) 132.2183 estimate D2E/DX2 ! ! A8 A(2,3,4) 127.7337 estimate D2E/DX2 ! ! A9 A(2,3,16) 114.343 estimate D2E/DX2 ! ! A10 A(4,3,16) 117.9106 estimate D2E/DX2 ! ! A11 A(3,4,5) 132.0989 estimate D2E/DX2 ! ! A12 A(3,4,9) 111.8706 estimate D2E/DX2 ! ! A13 A(5,4,9) 116.0197 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.6037 estimate D2E/DX2 ! ! A15 A(4,5,14) 121.2442 estimate D2E/DX2 ! ! A16 A(6,5,14) 118.1512 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.4899 estimate D2E/DX2 ! ! A18 A(5,6,13) 118.4698 estimate D2E/DX2 ! ! A19 A(7,6,13) 120.0392 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.1937 estimate D2E/DX2 ! ! A21 A(6,7,12) 119.8008 estimate D2E/DX2 ! ! A22 A(8,7,12) 121.0053 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.2336 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.7996 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.9667 estimate D2E/DX2 ! ! A26 A(4,9,8) 123.4582 estimate D2E/DX2 ! ! A27 A(4,9,10) 116.4032 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.1369 estimate D2E/DX2 ! ! A29 A(5,14,15) 108.4545 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -51.3218 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -169.4374 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 72.4586 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -9.5407 estimate D2E/DX2 ! ! D5 D(1,2,3,16) 171.7956 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -0.9721 estimate D2E/DX2 ! ! D7 D(2,3,4,9) -179.7008 estimate D2E/DX2 ! ! D8 D(16,3,4,5) 177.6502 estimate D2E/DX2 ! ! D9 D(16,3,4,9) -1.0785 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -178.8237 estimate D2E/DX2 ! ! D11 D(3,4,5,14) 0.8206 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.1366 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 179.5077 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 178.7577 estimate D2E/DX2 ! ! D15 D(3,4,9,10) -0.772 estimate D2E/DX2 ! ! D16 D(5,4,9,8) -0.1926 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.7224 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.3011 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 179.9141 estimate D2E/DX2 ! ! D20 D(14,5,6,7) -179.354 estimate D2E/DX2 ! ! D21 D(14,5,6,13) 0.259 estimate D2E/DX2 ! ! D22 D(4,5,14,15) -179.4319 estimate D2E/DX2 ! ! D23 D(6,5,14,15) 0.2208 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -0.1337 estimate D2E/DX2 ! ! D25 D(5,6,7,12) 179.7147 estimate D2E/DX2 ! ! D26 D(13,6,7,8) -179.7407 estimate D2E/DX2 ! ! D27 D(13,6,7,12) 0.1077 estimate D2E/DX2 ! ! D28 D(6,7,8,9) -0.188 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 179.8878 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 179.9655 estimate D2E/DX2 ! ! D31 D(12,7,8,11) 0.0413 estimate D2E/DX2 ! ! D32 D(7,8,9,4) 0.3598 estimate D2E/DX2 ! ! D33 D(7,8,9,10) 179.8727 estimate D2E/DX2 ! ! D34 D(11,8,9,4) -179.7154 estimate D2E/DX2 ! ! D35 D(11,8,9,10) -0.2025 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.436671 3 6 0 1.002152 0.000000 2.345951 4 6 0 2.496409 -0.200420 2.091578 5 6 0 3.231856 -0.448633 0.909749 6 6 0 4.624018 -0.620278 0.957284 7 6 0 5.321317 -0.559301 2.155336 8 6 0 4.621916 -0.319161 3.338255 9 6 0 3.246713 -0.143127 3.288449 10 1 0 2.689226 0.041974 4.197650 11 1 0 5.141040 -0.268014 4.290381 12 1 0 6.398566 -0.700790 2.160939 13 1 0 5.155871 -0.811266 0.025793 14 8 0 2.612978 -0.535458 -0.304697 15 1 0 3.285651 -0.717447 -0.979918 16 8 0 0.636602 0.158067 3.494605 17 1 0 0.634985 0.793208 -0.411855 18 1 0 -1.044472 0.194761 -0.268457 19 1 0 0.306823 -0.970670 -0.402172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436671 0.000000 3 C 2.551038 1.353181 0.000000 4 C 3.262963 2.588654 1.528947 0.000000 5 C 3.387301 3.305119 2.689894 1.413935 0.000000 6 C 4.762634 4.690000 3.928238 2.447371 1.403509 7 C 5.768423 5.398676 4.359396 2.848326 2.435073 8 C 5.710334 5.007993 3.766859 2.466999 2.801191 9 C 4.623367 3.740415 2.438614 1.413767 2.398284 10 H 4.985375 3.854439 2.505348 2.128726 3.368299 11 H 6.701454 5.886067 4.580724 3.439967 3.886679 12 H 6.789876 6.477447 5.444871 3.934719 3.414252 13 H 5.219370 5.406638 4.826455 3.422475 2.148188 14 O 2.684625 3.185394 3.147605 2.422390 1.365807 15 H 3.502923 4.141272 4.097622 3.213146 1.909449 16 O 3.555631 2.159939 1.215737 2.357091 3.712803 17 H 1.096362 2.109368 2.893007 3.274046 3.167420 18 H 1.095866 2.009059 3.325918 4.273614 4.482087 19 H 1.094569 2.101829 2.996309 3.406811 3.247996 6 7 8 9 10 6 C 0.000000 7 C 1.387542 0.000000 8 C 2.399937 1.395035 0.000000 9 C 2.749359 2.400235 1.387319 0.000000 10 H 3.831707 3.385333 2.145757 1.082451 0.000000 11 H 3.391303 2.162351 1.085656 2.146611 2.473072 12 H 2.145761 1.086516 2.165224 3.393589 4.296405 13 H 1.089504 2.150770 3.391117 3.838778 4.921052 14 O 2.375726 3.658884 4.165779 3.669638 4.539865 15 H 2.356570 3.741492 4.537714 4.307008 5.266845 16 O 4.789917 4.924917 4.016830 2.635506 2.172789 17 H 4.448019 5.511938 5.585366 4.624943 5.102137 18 H 5.856493 6.853222 6.736501 5.583907 5.823226 19 H 4.539721 5.644043 5.747633 4.790455 5.278225 11 12 13 14 15 11 H 0.000000 12 H 2.510615 0.000000 13 H 4.299076 2.472923 0.000000 14 O 5.251416 4.520772 2.579069 0.000000 15 H 5.605400 4.422161 2.125554 0.970326 0.000000 16 O 4.593992 5.976331 5.778931 4.338402 5.273077 17 H 6.598617 6.486152 4.817082 2.385224 3.103354 18 H 7.697904 7.880533 6.288316 3.729809 4.481993 19 H 6.773731 6.614508 4.870506 2.348885 3.044886 16 17 18 19 16 O 0.000000 17 H 3.957757 0.000000 18 H 4.121650 1.788652 0.000000 19 H 4.070341 1.794170 1.789443 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.794142 1.062660 0.097064 2 8 0 -2.451889 -0.324158 -0.056632 3 6 0 -1.267449 -0.977626 -0.022261 4 6 0 0.135643 -0.370719 0.003720 5 6 0 0.589888 0.968089 -0.017861 6 6 0 1.963344 1.256845 -0.009230 7 6 0 2.915893 0.248197 0.014296 8 6 0 2.497550 -1.082509 0.032540 9 6 0 1.139479 -1.365869 0.030706 10 1 0 0.798643 -2.393190 0.042630 11 1 0 3.220452 -1.892313 0.049283 12 1 0 3.972133 0.502899 0.015764 13 1 0 2.274720 2.300738 -0.027940 14 8 0 -0.288173 2.013590 -0.054807 15 1 0 0.219323 2.840408 -0.073564 16 8 0 -1.363098 -2.189501 -0.037383 17 1 0 -2.360616 1.495545 1.006280 18 1 0 -3.886825 1.061855 0.180524 19 1 0 -2.493788 1.650199 -0.776245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8875102 0.9271706 0.6247391 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.7449981383 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.11D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.310639803 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19929 -19.17660 -19.11536 -10.31560 -10.27433 Alpha occ. eigenvalues -- -10.23618 -10.21421 -10.20841 -10.20446 -10.19671 Alpha occ. eigenvalues -- -10.19261 -1.08529 -1.07977 -0.99769 -0.86180 Alpha occ. eigenvalues -- -0.76945 -0.74917 -0.72148 -0.63885 -0.63724 Alpha occ. eigenvalues -- -0.56607 -0.55623 -0.53094 -0.48130 -0.47785 Alpha occ. eigenvalues -- -0.46856 -0.45228 -0.43360 -0.42385 -0.41681 Alpha occ. eigenvalues -- -0.40665 -0.39717 -0.36675 -0.35545 -0.34478 Alpha occ. eigenvalues -- -0.31717 -0.28372 -0.26153 -0.25885 -0.23751 Alpha virt. eigenvalues -- -0.04411 -0.00065 0.04815 0.05615 0.08699 Alpha virt. eigenvalues -- 0.11678 0.13106 0.14436 0.15527 0.16630 Alpha virt. eigenvalues -- 0.16991 0.18198 0.19823 0.22080 0.24123 Alpha virt. eigenvalues -- 0.25862 0.30696 0.33044 0.34038 0.37182 Alpha virt. eigenvalues -- 0.41512 0.44907 0.49772 0.50638 0.52833 Alpha virt. eigenvalues -- 0.52893 0.53987 0.55141 0.57576 0.58193 Alpha virt. eigenvalues -- 0.59105 0.59450 0.60446 0.60906 0.62804 Alpha virt. eigenvalues -- 0.63601 0.65620 0.68594 0.69974 0.71179 Alpha virt. eigenvalues -- 0.74715 0.77705 0.78584 0.82260 0.82739 Alpha virt. eigenvalues -- 0.83422 0.84202 0.85079 0.87473 0.88683 Alpha virt. eigenvalues -- 0.89941 0.94278 0.94729 0.96819 0.98338 Alpha virt. eigenvalues -- 1.00441 1.00882 1.01906 1.07235 1.07988 Alpha virt. eigenvalues -- 1.09170 1.09792 1.15137 1.15698 1.18528 Alpha virt. eigenvalues -- 1.23112 1.26068 1.30960 1.34069 1.35991 Alpha virt. eigenvalues -- 1.37611 1.41317 1.42667 1.44209 1.44693 Alpha virt. eigenvalues -- 1.47253 1.49064 1.51648 1.55426 1.60877 Alpha virt. eigenvalues -- 1.66656 1.70639 1.73707 1.74646 1.76123 Alpha virt. eigenvalues -- 1.79766 1.81574 1.85826 1.87079 1.87210 Alpha virt. eigenvalues -- 1.88250 1.89524 1.96575 1.96903 1.97542 Alpha virt. eigenvalues -- 2.01688 2.03128 2.06063 2.10228 2.11632 Alpha virt. eigenvalues -- 2.11869 2.13425 2.14464 2.21337 2.23656 Alpha virt. eigenvalues -- 2.27592 2.30254 2.30785 2.31220 2.33770 Alpha virt. eigenvalues -- 2.42288 2.44813 2.47553 2.57132 2.57318 Alpha virt. eigenvalues -- 2.58731 2.61436 2.62508 2.67455 2.68869 Alpha virt. eigenvalues -- 2.70082 2.77007 2.77908 2.83899 2.92054 Alpha virt. eigenvalues -- 2.97100 3.02181 3.14635 3.23332 3.42269 Alpha virt. eigenvalues -- 3.97223 3.98460 4.08308 4.09913 4.17443 Alpha virt. eigenvalues -- 4.26662 4.33074 4.39785 4.44397 4.50327 Alpha virt. eigenvalues -- 4.76870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905350 0.202733 -0.013164 0.002160 -0.000680 0.000059 2 O 0.202733 8.256375 0.266513 -0.074346 -0.003319 -0.000014 3 C -0.013164 0.266513 4.432250 0.235484 -0.039382 0.004552 4 C 0.002160 -0.074346 0.235484 5.140224 0.464317 -0.053576 5 C -0.000680 -0.003319 -0.039382 0.464317 4.683570 0.496930 6 C 0.000059 -0.000014 0.004552 -0.053576 0.496930 5.067243 7 C 0.000001 -0.000003 -0.000382 -0.030302 -0.010305 0.514412 8 C -0.000004 -0.000024 0.005882 -0.036600 -0.039067 -0.037036 9 C -0.000208 0.003983 -0.030436 0.511724 -0.050970 -0.045956 10 H -0.000030 0.000421 -0.016210 -0.034981 0.006147 0.000493 11 H 0.000000 0.000000 -0.000092 0.003743 0.000786 0.004969 12 H 0.000000 0.000000 0.000007 0.000624 0.003719 -0.037238 13 H -0.000002 0.000002 -0.000054 0.004672 -0.048112 0.344842 14 O -0.018061 0.000387 -0.000043 -0.052737 0.266214 -0.061586 15 H 0.000978 -0.000026 -0.000244 0.005944 -0.030801 -0.002932 16 O 0.004012 -0.098825 0.579390 -0.103721 0.002793 -0.000044 17 H 0.368120 -0.028128 -0.003530 0.002007 0.000203 -0.000022 18 H 0.376013 -0.035352 0.001952 -0.000405 0.000015 0.000001 19 H 0.369655 -0.029589 -0.002691 0.001442 -0.000373 -0.000028 7 8 9 10 11 12 1 C 0.000001 -0.000004 -0.000208 -0.000030 0.000000 0.000000 2 O -0.000003 -0.000024 0.003983 0.000421 0.000000 0.000000 3 C -0.000382 0.005882 -0.030436 -0.016210 -0.000092 0.000007 4 C -0.030302 -0.036600 0.511724 -0.034981 0.003743 0.000624 5 C -0.010305 -0.039067 -0.050970 0.006147 0.000786 0.003719 6 C 0.514412 -0.037036 -0.045956 0.000493 0.004969 -0.037238 7 C 4.855284 0.528079 -0.020070 0.004562 -0.044121 0.355404 8 C 0.528079 4.931730 0.487028 -0.040602 0.363142 -0.039409 9 C -0.020070 0.487028 5.004049 0.350650 -0.038711 0.004238 10 H 0.004562 -0.040602 0.350650 0.525085 -0.005208 -0.000162 11 H -0.044121 0.363142 -0.038711 -0.005208 0.582578 -0.004797 12 H 0.355404 -0.039409 0.004238 -0.000162 -0.004797 0.582805 13 H -0.032902 0.004809 0.000615 0.000011 -0.000184 -0.005933 14 O 0.004691 0.000129 0.003483 -0.000051 0.000002 -0.000057 15 H 0.000683 -0.000014 -0.000181 0.000006 -0.000001 -0.000027 16 O -0.000030 0.001946 -0.006218 0.025679 0.000001 0.000000 17 H -0.000001 0.000002 -0.000018 -0.000001 0.000000 0.000000 18 H 0.000000 0.000000 0.000005 0.000001 0.000000 0.000000 19 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000002 -0.018061 0.000978 0.004012 0.368120 0.376013 2 O 0.000002 0.000387 -0.000026 -0.098825 -0.028128 -0.035352 3 C -0.000054 -0.000043 -0.000244 0.579390 -0.003530 0.001952 4 C 0.004672 -0.052737 0.005944 -0.103721 0.002007 -0.000405 5 C -0.048112 0.266214 -0.030801 0.002793 0.000203 0.000015 6 C 0.344842 -0.061586 -0.002932 -0.000044 -0.000022 0.000001 7 C -0.032902 0.004691 0.000683 -0.000030 -0.000001 0.000000 8 C 0.004809 0.000129 -0.000014 0.001946 0.000002 0.000000 9 C 0.000615 0.003483 -0.000181 -0.006218 -0.000018 0.000005 10 H 0.000011 -0.000051 0.000006 0.025679 -0.000001 0.000001 11 H -0.000184 0.000002 -0.000001 0.000001 0.000000 0.000000 12 H -0.005933 -0.000057 -0.000027 0.000000 0.000000 0.000000 13 H 0.607954 -0.006887 0.009988 0.000000 -0.000003 0.000000 14 O -0.006887 8.264153 0.241254 0.000012 0.002838 0.000955 15 H 0.009988 0.241254 0.360845 0.000001 0.000246 -0.000051 16 O 0.000000 0.000012 0.000001 8.046085 -0.000049 -0.000053 17 H -0.000003 0.002838 0.000246 -0.000049 0.568524 -0.033828 18 H 0.000000 0.000955 -0.000051 -0.000053 -0.033828 0.562957 19 H -0.000003 0.003628 0.000217 -0.000103 -0.037102 -0.035738 19 1 C 0.369655 2 O -0.029589 3 C -0.002691 4 C 0.001442 5 C -0.000373 6 C -0.000028 7 C 0.000000 8 C 0.000001 9 C 0.000001 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H -0.000003 14 O 0.003628 15 H 0.000217 16 O -0.000103 17 H -0.037102 18 H -0.035738 19 H 0.566012 Mulliken charges: 1 1 C -0.196933 2 O -0.460789 3 C 0.580199 4 C 0.014326 5 C 0.298315 6 C -0.195069 7 C -0.125000 8 C -0.129991 9 C -0.173008 10 H 0.184190 11 H 0.137892 12 H 0.140826 13 H 0.121187 14 O -0.648326 15 H 0.414116 16 O -0.450876 17 H 0.160741 18 H 0.163527 19 H 0.164672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292007 2 O -0.460789 3 C 0.580199 4 C 0.014326 5 C 0.298315 6 C -0.073882 7 C 0.015826 8 C 0.007901 9 C 0.011182 14 O -0.234210 16 O -0.450876 Electronic spatial extent (au): = 1741.8399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6418 Y= 5.0678 Z= 0.2152 Tot= 5.7191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9955 YY= -58.8536 ZZ= -64.3818 XY= -6.2766 XZ= -0.6711 YZ= -0.3441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4148 YY= 1.5567 ZZ= -3.9715 XY= -6.2766 XZ= -0.6711 YZ= -0.3441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1370 YYY= 42.9439 ZZZ= -0.5860 XYY= 15.6238 XXY= 18.8254 XXZ= 1.7597 XZZ= -12.6731 YZZ= 0.5610 YYZ= -0.4152 XYZ= -0.3119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1336.7202 YYYY= -628.1617 ZZZZ= -67.7745 XXXY= -41.0331 XXXZ= -4.2373 YYYX= -10.1901 YYYZ= -4.2644 ZZZX= 0.2269 ZZZY= 0.1895 XXYY= -352.6889 XXZZ= -268.3461 YYZZ= -130.1347 XXYZ= -0.4310 YYXZ= -0.5314 ZZXY= 2.7788 N-N= 5.917449981383D+02 E-N=-2.432757930546D+03 KE= 5.304038352342D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000928111 0.001278255 0.000802287 2 8 0.000026598 -0.000502479 -0.005394724 3 6 -0.000308655 0.000125172 0.000309211 4 6 -0.000033550 0.000332291 -0.000102578 5 6 -0.000293424 -0.000470183 -0.000167608 6 6 0.000112615 -0.000081647 0.000030033 7 6 -0.000133014 -0.000047405 -0.000084469 8 6 0.000142416 0.000455385 -0.000110647 9 6 -0.000155568 -0.000059961 -0.000121538 10 1 -0.000009280 0.000038728 -0.000065023 11 1 -0.000018028 0.000039036 -0.000094129 12 1 0.000006461 0.000029890 -0.000003215 13 1 -0.000031925 0.000090490 0.000119099 14 8 -0.000015380 -0.000350886 0.000325868 15 1 -0.000095085 -0.000021867 0.000221157 16 8 0.000123757 -0.000385208 0.000025030 17 1 -0.001683456 -0.003064248 0.001557214 18 1 0.001829043 -0.000326275 0.001631461 19 1 -0.000391633 0.002920911 0.001122571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394724 RMS 0.001065318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005106607 RMS 0.000919587 Search for a local minimum. Step number 1 out of a maximum of 93 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 --- 0.00383 0.01002 0.01207 0.01415 0.01936 Eigenvalues --- 0.01998 0.02083 0.02104 0.02142 0.02144 Eigenvalues --- 0.02197 0.02200 0.02223 0.02311 0.09864 Eigenvalues --- 0.10729 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22481 0.24464 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.29521 0.34088 0.34143 Eigenvalues --- 0.34290 0.34870 0.35218 0.35319 0.35700 Eigenvalues --- 0.40046 0.40866 0.41182 0.44074 0.45612 Eigenvalues --- 0.46599 0.47522 0.51791 0.53310 0.54350 Eigenvalues --- 0.97297 RFO step: Lambda=-1.29436973D-03 EMin= 3.83035378D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16540232 RMS(Int)= 0.00876954 Iteration 2 RMS(Cart)= 0.02384959 RMS(Int)= 0.00011012 Iteration 3 RMS(Cart)= 0.00026022 RMS(Int)= 0.00002568 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71492 -0.00511 0.00000 -0.01271 -0.01271 2.70220 R2 2.07182 -0.00377 0.00000 -0.01103 -0.01103 2.06080 R3 2.07089 -0.00220 0.00000 -0.00642 -0.00642 2.06446 R4 2.06844 -0.00312 0.00000 -0.00905 -0.00905 2.05939 R5 2.55714 -0.00033 0.00000 -0.00061 -0.00061 2.55653 R6 2.88929 -0.00050 0.00000 -0.00169 -0.00169 2.88760 R7 2.29741 -0.00006 0.00000 -0.00007 -0.00007 2.29734 R8 2.67195 -0.00041 0.00000 -0.00096 -0.00096 2.67099 R9 2.67163 -0.00030 0.00000 -0.00069 -0.00070 2.67094 R10 2.65225 -0.00003 0.00000 -0.00008 -0.00008 2.65216 R11 2.58100 -0.00041 0.00000 -0.00080 -0.00080 2.58020 R12 2.62207 -0.00018 0.00000 -0.00036 -0.00036 2.62172 R13 2.05886 -0.00013 0.00000 -0.00038 -0.00038 2.05848 R14 2.63623 -0.00005 0.00000 -0.00008 -0.00008 2.63615 R15 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 R16 2.62165 0.00004 0.00000 0.00010 0.00010 2.62175 R17 2.05159 -0.00009 0.00000 -0.00025 -0.00025 2.05134 R18 2.04554 -0.00004 0.00000 -0.00012 -0.00012 2.04542 R19 1.83365 -0.00022 0.00000 -0.00040 -0.00040 1.83325 A1 1.95590 -0.00011 0.00000 -0.00089 -0.00089 1.95501 A2 1.81829 -0.00150 0.00000 -0.00893 -0.00893 1.80936 A3 1.94704 0.00023 0.00000 0.00125 0.00125 1.94829 A4 1.90859 0.00088 0.00000 0.00569 0.00569 1.91428 A5 1.91901 -0.00029 0.00000 -0.00238 -0.00238 1.91663 A6 1.91215 0.00080 0.00000 0.00541 0.00541 1.91756 A7 2.30765 -0.00049 0.00000 -0.00197 -0.00197 2.30568 A8 2.22937 -0.00106 0.00000 -0.00401 -0.00414 2.22523 A9 1.99566 0.00072 0.00000 0.00307 0.00294 1.99860 A10 2.05793 0.00034 0.00000 0.00154 0.00140 2.05933 A11 2.30556 -0.00059 0.00000 -0.00226 -0.00226 2.30330 A12 1.95251 0.00045 0.00000 0.00185 0.00184 1.95435 A13 2.02493 0.00014 0.00000 0.00054 0.00053 2.02545 A14 2.10493 0.00005 0.00000 0.00014 0.00014 2.10507 A15 2.11611 -0.00030 0.00000 -0.00116 -0.00117 2.11494 A16 2.06213 0.00024 0.00000 0.00098 0.00098 2.06311 A17 2.12040 -0.00008 0.00000 -0.00034 -0.00034 2.12006 A18 2.06769 0.00007 0.00000 0.00037 0.00037 2.06805 A19 2.09508 0.00001 0.00000 -0.00001 -0.00001 2.09507 A20 2.08032 -0.00001 0.00000 0.00007 0.00007 2.08039 A21 2.09092 0.00001 0.00000 -0.00002 -0.00002 2.09090 A22 2.11194 0.00000 0.00000 -0.00005 -0.00005 2.11189 A23 2.08102 0.00001 0.00000 0.00015 0.00014 2.08116 A24 2.10835 -0.00003 0.00000 -0.00020 -0.00020 2.10816 A25 2.09381 0.00001 0.00000 0.00005 0.00005 2.09387 A26 2.15475 -0.00012 0.00000 -0.00052 -0.00055 2.15421 A27 2.03162 0.00001 0.00000 0.00001 -0.00001 2.03161 A28 2.09679 0.00011 0.00000 0.00059 0.00057 2.09736 A29 1.89289 -0.00016 0.00000 -0.00102 -0.00102 1.89187 D1 -0.89573 0.00020 0.00000 0.00658 0.00658 -0.88915 D2 -2.95724 0.00010 0.00000 0.00556 0.00555 -2.95169 D3 1.26464 -0.00009 0.00000 0.00373 0.00373 1.26837 D4 -0.16652 -0.00079 0.00000 -0.02404 -0.02404 -0.19055 D5 2.99840 -0.00114 0.00000 -0.05522 -0.05522 2.94318 D6 -0.01697 -0.00125 0.00000 -0.23089 -0.23089 -0.24785 D7 -3.13637 -0.00136 0.00000 -0.23810 -0.23809 2.90872 D8 3.10058 -0.00088 0.00000 -0.19873 -0.19874 2.90184 D9 -0.01882 -0.00099 0.00000 -0.20594 -0.20594 -0.22477 D10 -3.12106 -0.00025 0.00000 -0.01348 -0.01348 -3.13454 D11 0.01432 -0.00040 0.00000 -0.02036 -0.02036 -0.00603 D12 -0.00238 -0.00014 0.00000 -0.00602 -0.00603 -0.00841 D13 3.13300 -0.00029 0.00000 -0.01291 -0.01291 3.12009 D14 3.11991 0.00036 0.00000 0.01809 0.01810 3.13801 D15 -0.01347 0.00008 0.00000 0.00568 0.00569 -0.00779 D16 -0.00336 0.00028 0.00000 0.01218 0.01217 0.00881 D17 -3.13675 0.00000 0.00000 -0.00023 -0.00023 -3.13698 D18 0.00526 -0.00004 0.00000 -0.00185 -0.00186 0.00340 D19 3.14009 0.00002 0.00000 0.00087 0.00087 3.14096 D20 -3.13032 0.00010 0.00000 0.00483 0.00483 -3.12549 D21 0.00452 0.00016 0.00000 0.00755 0.00756 0.01208 D22 -3.13168 0.00012 0.00000 0.00566 0.00566 -3.12602 D23 0.00385 -0.00002 0.00000 -0.00106 -0.00106 0.00279 D24 -0.00233 0.00010 0.00000 0.00428 0.00428 0.00195 D25 3.13661 0.00008 0.00000 0.00357 0.00357 3.14018 D26 -3.13707 0.00004 0.00000 0.00151 0.00151 -3.13556 D27 0.00188 0.00002 0.00000 0.00080 0.00080 0.00268 D28 -0.00328 0.00003 0.00000 0.00151 0.00151 -0.00177 D29 3.13964 -0.00001 0.00000 -0.00052 -0.00052 3.13912 D30 3.14099 0.00005 0.00000 0.00223 0.00223 -3.13996 D31 0.00072 0.00000 0.00000 0.00020 0.00020 0.00092 D32 0.00628 -0.00023 0.00000 -0.01012 -0.01012 -0.00384 D33 3.13937 0.00005 0.00000 0.00272 0.00273 -3.14108 D34 -3.13663 -0.00018 0.00000 -0.00811 -0.00811 3.13845 D35 -0.00353 0.00010 0.00000 0.00474 0.00474 0.00121 Item Value Threshold Converged? Maximum Force 0.005107 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.638035 0.001800 NO RMS Displacement 0.183405 0.001200 NO Predicted change in Energy=-7.752685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028292 0.182395 0.012119 2 8 0 -0.003055 -0.063730 1.420374 3 6 0 0.979767 -0.185427 2.342040 4 6 0 2.481105 -0.315761 2.089168 5 6 0 3.221171 -0.604110 0.920011 6 6 0 4.622253 -0.675162 0.960431 7 6 0 5.324115 -0.470717 2.139559 8 6 0 4.620005 -0.190629 3.310791 9 6 0 3.235021 -0.120992 3.268732 10 1 0 2.673692 0.095805 4.168440 11 1 0 5.142887 -0.028532 4.248170 12 1 0 6.408821 -0.533455 2.140102 13 1 0 5.157916 -0.900320 0.039048 14 8 0 2.597369 -0.835531 -0.272294 15 1 0 3.274592 -1.026493 -0.940142 16 8 0 0.593714 -0.179566 3.494802 17 1 0 0.643297 1.047516 -0.238047 18 1 0 -1.015208 0.388337 -0.237245 19 1 0 0.375897 -0.690181 -0.540514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429945 0.000000 3 C 2.543448 1.352856 0.000000 4 C 3.252474 2.584929 1.528053 0.000000 5 C 3.411354 3.307266 2.687257 1.413425 0.000000 6 C 4.768562 4.688163 3.926371 2.446985 1.403465 7 C 5.744415 5.390882 4.358411 2.847676 2.434639 8 C 5.666058 4.996245 3.766939 2.466356 2.800630 9 C 4.580468 3.728921 2.439074 1.413399 2.397934 10 H 4.927540 3.839569 2.506833 2.128344 3.367774 11 H 6.644374 5.871830 4.581432 3.439313 3.885991 12 H 6.764016 6.469220 5.443944 3.934075 3.413903 13 H 5.242713 5.407732 4.824082 3.421990 2.148212 14 O 2.777988 3.197344 3.142294 2.420781 1.365385 15 H 3.592586 4.152339 4.092228 3.211150 1.908253 16 O 3.546801 2.161667 1.215702 2.357244 3.703149 17 H 1.090527 2.098332 2.879272 3.263739 3.273286 18 H 1.092468 1.994121 3.310867 4.258187 4.502343 19 H 1.089780 2.093115 2.988068 3.389295 3.199394 6 7 8 9 10 6 C 0.000000 7 C 1.387354 0.000000 8 C 2.399785 1.394992 0.000000 9 C 2.749504 2.400344 1.387370 0.000000 10 H 3.831788 3.385564 2.146099 1.082389 0.000000 11 H 3.390932 2.162084 1.085524 2.146578 2.473609 12 H 2.145584 1.086519 2.165158 3.393662 4.296663 13 H 1.089301 2.150425 3.390768 3.838715 4.920926 14 O 2.376024 3.658589 4.164787 3.668247 4.537988 15 H 2.356226 3.740855 4.536434 4.305360 5.264812 16 O 4.785162 4.929315 4.030508 2.651611 2.203616 17 H 4.498451 5.465171 5.471878 4.514415 4.944227 18 H 5.860582 6.824528 6.684263 5.533149 5.753574 19 H 4.503843 5.631680 5.752786 4.796762 5.298291 11 12 13 14 15 11 H 0.000000 12 H 2.510276 0.000000 13 H 4.298482 2.472606 0.000000 14 O 5.250287 4.520849 2.580220 0.000000 15 H 5.604020 4.422034 2.126415 0.970113 0.000000 16 O 4.613605 5.981298 5.770065 4.316936 5.251011 17 H 6.444403 6.433998 4.924695 2.713933 3.423180 18 H 7.629866 7.849693 6.312244 3.814419 4.571454 19 H 6.789217 6.603517 4.821592 2.242321 2.945376 16 17 18 19 16 O 0.000000 17 H 3.929675 0.000000 18 H 4.103574 1.784700 0.000000 19 H 4.073321 1.783979 1.786154 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764953 1.052853 0.393970 2 8 0 -2.455039 -0.284885 -0.004970 3 6 0 -1.282177 -0.950257 -0.114019 4 6 0 0.128278 -0.366349 -0.046100 5 6 0 0.606076 0.961759 -0.121006 6 6 0 1.980643 1.232527 -0.037557 7 6 0 2.911243 0.215102 0.116002 8 6 0 2.469510 -1.106220 0.186577 9 6 0 1.110312 -1.371764 0.103725 10 1 0 0.751002 -2.391370 0.157254 11 1 0 3.175318 -1.922520 0.304271 12 1 0 3.969117 0.455503 0.176297 13 1 0 2.310857 2.268698 -0.099895 14 8 0 -0.249461 2.012207 -0.290981 15 1 0 0.272616 2.828879 -0.330999 16 8 0 -1.395954 -2.149677 -0.276438 17 1 0 -2.299344 1.314075 1.344876 18 1 0 -3.851551 1.043456 0.506678 19 1 0 -2.477967 1.776217 -0.368921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8775365 0.9216182 0.6304835 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.5880607002 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.13D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002729 -0.000152 0.006077 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.312380265 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000940294 -0.002367888 0.001207901 2 8 0.000381802 -0.002077644 -0.001209938 3 6 0.000023858 -0.000312175 0.000654156 4 6 -0.000169092 0.003551162 -0.000528036 5 6 -0.000670119 -0.000125806 -0.000239822 6 6 0.000117814 0.000029761 -0.000044825 7 6 -0.000109645 -0.000110625 -0.000061357 8 6 -0.000029584 -0.000074082 0.000226920 9 6 -0.000518184 0.001099476 -0.000225604 10 1 -0.000029754 -0.000383214 0.000320351 11 1 0.000022079 0.000077859 -0.000015900 12 1 -0.000015871 0.000080581 0.000006140 13 1 0.000001867 -0.000138643 0.000024090 14 8 -0.002773554 -0.000982665 0.000542790 15 1 -0.000394109 -0.000209836 -0.000032265 16 8 0.000887735 -0.001623757 0.000163816 17 1 0.002171475 0.001543210 -0.000320577 18 1 0.000544764 0.001161707 -0.000628369 19 1 -0.000381777 0.000862579 0.000160530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551162 RMS 0.000959885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011634333 RMS 0.002611899 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-7.75D-04 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 5.0454D-01 1.3346D+00 Trust test= 2.24D+00 RLast= 4.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.50691 0.00130 0.00987 0.01349 0.01529 Eigenvalues --- 0.01871 0.02003 0.02093 0.02112 0.02143 Eigenvalues --- 0.02150 0.02197 0.02201 0.02222 0.02494 Eigenvalues --- 0.09893 0.10796 0.15748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.22000 0.22528 0.24471 0.24953 0.24997 Eigenvalues --- 0.24999 0.25000 0.29195 0.29542 0.34091 Eigenvalues --- 0.34210 0.34870 0.35218 0.35319 0.35699 Eigenvalues --- 0.38362 0.40663 0.41127 0.44059 0.45604 Eigenvalues --- 0.46595 0.47521 0.51697 0.53307 0.54213 Eigenvalues --- 0.97296 RFO step: Lambda=-5.07900777D-01 EMin=-5.06905346D-01 I= 1 Eig= -5.07D-01 Dot1= 1.35D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.35D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.29D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.31132359 RMS(Int)= 0.03381732 Iteration 2 RMS(Cart)= 0.25403951 RMS(Int)= 0.01747248 Iteration 3 RMS(Cart)= 0.07425049 RMS(Int)= 0.00139293 Iteration 4 RMS(Cart)= 0.00252683 RMS(Int)= 0.00041881 Iteration 5 RMS(Cart)= 0.00000447 RMS(Int)= 0.00041881 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70220 -0.00012 0.00000 0.11002 0.11002 2.81223 R2 2.06080 0.00252 0.00000 0.14676 0.14676 2.20756 R3 2.06446 -0.00016 0.00000 0.04822 0.04822 2.11269 R4 2.05939 -0.00089 0.00000 0.05298 0.05298 2.11236 R5 2.55653 -0.00219 0.00000 -0.03410 -0.03410 2.52243 R6 2.88760 -0.00474 0.00000 -0.10216 -0.10216 2.78544 R7 2.29734 -0.00014 0.00000 -0.00092 -0.00092 2.29642 R8 2.67099 -0.00298 0.00000 -0.05401 -0.05386 2.61713 R9 2.67094 -0.00079 0.00000 -0.01057 -0.01035 2.66059 R10 2.65216 -0.00021 0.00000 -0.00395 -0.00401 2.64815 R11 2.58020 0.00120 0.00000 0.03079 0.03079 2.61100 R12 2.62172 0.00077 0.00000 0.01928 0.01906 2.64078 R13 2.05848 0.00001 0.00000 0.00328 0.00328 2.06176 R14 2.63615 0.00110 0.00000 0.02413 0.02397 2.66013 R15 2.05322 -0.00002 0.00000 -0.00054 -0.00054 2.05269 R16 2.62175 0.00020 0.00000 0.00346 0.00352 2.62527 R17 2.05134 0.00001 0.00000 0.00230 0.00230 2.05364 R18 2.04542 0.00021 0.00000 0.00565 0.00565 2.05107 R19 1.83325 -0.00021 0.00000 0.00022 0.00022 1.83347 A1 1.95501 -0.00115 0.00000 -0.03110 -0.03111 1.92390 A2 1.80936 0.00166 0.00000 0.09412 0.09367 1.90303 A3 1.94829 0.00045 0.00000 0.00632 0.00564 1.95393 A4 1.91428 -0.00045 0.00000 -0.03968 -0.03941 1.87486 A5 1.91663 -0.00047 0.00000 -0.00635 -0.00658 1.91005 A6 1.91756 0.00006 0.00000 -0.02033 -0.02141 1.89615 A7 2.30568 -0.01163 0.00000 -0.28541 -0.28541 2.02026 A8 2.22523 -0.01145 0.00000 -0.26574 -0.26575 1.95948 A9 1.99860 0.00691 0.00000 0.15836 0.15834 2.15694 A10 2.05933 0.00453 0.00000 0.10732 0.10730 2.16663 A11 2.30330 -0.00849 0.00000 -0.20154 -0.20174 2.10156 A12 1.95435 0.00578 0.00000 0.13739 0.13712 2.09147 A13 2.02545 0.00271 0.00000 0.06396 0.06431 2.08976 A14 2.10507 -0.00023 0.00000 -0.00905 -0.00900 2.09607 A15 2.11494 -0.00388 0.00000 -0.09085 -0.09095 2.02399 A16 2.06311 0.00410 0.00000 0.09965 0.09950 2.16260 A17 2.12006 -0.00101 0.00000 -0.02415 -0.02443 2.09563 A18 2.06805 0.00052 0.00000 0.01149 0.01162 2.07967 A19 2.09507 0.00049 0.00000 0.01262 0.01274 2.10781 A20 2.08039 0.00052 0.00000 0.01676 0.01639 2.09678 A21 2.09090 -0.00023 0.00000 -0.00760 -0.00743 2.08347 A22 2.11189 -0.00029 0.00000 -0.00917 -0.00900 2.10289 A23 2.08116 -0.00014 0.00000 -0.00154 -0.00161 2.07956 A24 2.10816 0.00006 0.00000 0.00109 0.00112 2.10928 A25 2.09387 0.00008 0.00000 0.00045 0.00048 2.09435 A26 2.15421 -0.00186 0.00000 -0.04601 -0.04572 2.10849 A27 2.03161 0.00105 0.00000 0.02786 0.02769 2.05930 A28 2.09736 0.00081 0.00000 0.01819 0.01801 2.11537 A29 1.89187 0.00059 0.00000 0.02218 0.02218 1.91405 D1 -0.88915 0.00166 0.00000 0.05327 0.05286 -0.83629 D2 -2.95169 0.00178 0.00000 0.06021 0.06130 -2.89039 D3 1.26837 0.00053 0.00000 0.02652 0.02584 1.29420 D4 -0.19055 0.00016 0.00000 0.03583 0.03592 -0.15463 D5 2.94318 -0.00044 0.00000 0.02679 0.02670 2.96987 D6 -0.24785 -0.00252 0.00000 -0.04710 -0.04667 -0.29453 D7 2.90872 -0.00221 0.00000 -0.03124 -0.03157 2.87715 D8 2.90184 -0.00190 0.00000 -0.03791 -0.03758 2.86426 D9 -0.22477 -0.00159 0.00000 -0.02205 -0.02248 -0.24724 D10 -3.13454 0.00005 0.00000 0.01212 0.01055 -3.12399 D11 -0.00603 -0.00068 0.00000 -0.00954 -0.00960 -0.01564 D12 -0.00841 -0.00025 0.00000 -0.00388 -0.00405 -0.01245 D13 3.12009 -0.00098 0.00000 -0.02553 -0.02419 3.09590 D14 3.13801 -0.00002 0.00000 -0.01384 -0.01506 3.12295 D15 -0.00779 0.00003 0.00000 -0.00179 -0.00296 -0.01075 D16 0.00881 0.00034 0.00000 0.00192 0.00242 0.01124 D17 -3.13698 0.00039 0.00000 0.01397 0.01452 -3.12246 D18 0.00340 -0.00003 0.00000 0.00076 0.00043 0.00383 D19 3.14096 -0.00021 0.00000 -0.00820 -0.00848 3.13248 D20 -3.12549 0.00073 0.00000 0.02316 0.02373 -3.10176 D21 0.01208 0.00056 0.00000 0.01420 0.01482 0.02690 D22 -3.12602 0.00056 0.00000 0.01610 0.01609 -3.10993 D23 0.00279 -0.00018 0.00000 -0.00580 -0.00578 -0.00299 D24 0.00195 0.00021 0.00000 0.00396 0.00428 0.00623 D25 3.14018 0.00003 0.00000 -0.00220 -0.00210 3.13808 D26 -3.13556 0.00039 0.00000 0.01306 0.01334 -3.12222 D27 0.00268 0.00021 0.00000 0.00690 0.00696 0.00964 D28 -0.00177 -0.00012 0.00000 -0.00567 -0.00568 -0.00745 D29 3.13912 -0.00016 0.00000 -0.00534 -0.00561 3.13351 D30 -3.13996 0.00007 0.00000 0.00056 0.00077 -3.13919 D31 0.00092 0.00003 0.00000 0.00089 0.00084 0.00177 D32 -0.00384 -0.00016 0.00000 0.00302 0.00260 -0.00124 D33 -3.14108 -0.00021 0.00000 -0.00948 -0.00990 3.13220 D34 3.13845 -0.00012 0.00000 0.00269 0.00253 3.14098 D35 0.00121 -0.00016 0.00000 -0.00981 -0.00998 -0.00877 Item Value Threshold Converged? Maximum Force 0.011634 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 2.383907 0.001800 NO RMS Displacement 0.614300 0.001200 NO Predicted change in Energy=-1.047256D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934476 0.074708 0.124291 2 8 0 0.131079 -0.225343 1.340501 3 6 0 0.818671 -0.322004 2.480499 4 6 0 2.275528 -0.313567 2.256564 5 6 0 2.792522 -0.563019 0.996206 6 6 0 4.179319 -0.574239 0.795134 7 6 0 5.044213 -0.338222 1.867093 8 6 0 4.525920 -0.095976 3.153270 9 6 0 3.148949 -0.086392 3.337199 10 1 0 2.713614 0.088280 4.315984 11 1 0 5.187966 0.081527 3.996590 12 1 0 6.117280 -0.352813 1.699109 13 1 0 4.570150 -0.780922 -0.202310 14 8 0 1.867782 -0.830516 0.005075 15 1 0 2.327560 -1.018792 -0.828294 16 8 0 0.297482 -0.389719 3.576182 17 1 0 1.661968 0.965219 0.330243 18 1 0 0.246302 0.388236 -0.699123 19 1 0 1.520871 -0.813000 -0.218671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.488167 0.000000 3 C 2.392176 1.334811 0.000000 4 C 2.548679 2.333584 1.473991 0.000000 5 C 2.149248 2.704781 2.481391 1.384924 0.000000 6 C 3.376413 4.099682 3.768027 2.414155 1.401342 7 C 4.483058 4.942562 4.269863 2.796053 2.424683 8 C 4.701310 4.755785 3.774573 2.432219 2.806372 9 C 3.905460 3.621277 2.493921 1.407922 2.415463 10 H 4.553658 3.952384 2.669859 2.143504 3.383983 11 H 5.752123 5.720234 4.642424 3.415565 3.893058 12 H 5.433626 5.998287 5.356004 3.882185 3.404743 13 H 3.749253 4.732259 4.634831 3.395552 2.154967 14 O 1.305643 2.272825 2.736228 2.345782 1.381679 15 H 2.010931 3.187124 3.702752 3.164870 1.937193 16 O 3.540763 2.247883 1.215214 2.379045 3.593263 17 H 1.168191 2.186705 2.644181 2.392167 2.014242 18 H 1.117987 2.133031 3.307876 3.653269 3.203477 19 H 1.117814 2.169764 2.831904 2.635475 1.776376 6 7 8 9 10 6 C 0.000000 7 C 1.397441 0.000000 8 C 2.430981 1.407679 0.000000 9 C 2.785992 2.411774 1.389234 0.000000 10 H 3.870865 3.407441 2.161089 1.085378 0.000000 11 H 3.420047 2.175227 1.086739 2.149554 2.494889 12 H 2.149860 1.086235 2.170939 3.400781 4.315963 13 H 1.091037 2.168674 3.425058 3.876894 4.961573 14 O 2.456231 3.714724 4.185257 3.646664 4.488156 15 H 2.502430 3.886965 4.640822 4.346882 5.276195 16 O 4.778800 5.045304 4.259675 2.877496 2.571670 17 H 2.987157 3.937061 4.159067 3.515506 4.214393 18 H 4.315992 5.489368 5.778453 4.994249 5.597222 19 H 2.855197 4.121864 4.573229 3.977789 4.774728 11 12 13 14 15 11 H 0.000000 12 H 2.516088 0.000000 13 H 4.330852 2.488430 0.000000 14 O 5.271398 4.599585 2.710767 0.000000 15 H 5.715954 4.603616 2.340438 0.970231 0.000000 16 O 4.931090 6.115130 5.717144 3.925933 4.890435 17 H 5.162914 4.843636 3.433678 1.836507 2.391970 18 H 6.823770 6.385066 4.506597 2.147196 2.515561 19 H 5.658285 5.001663 3.049491 0.413178 1.031861 16 17 18 19 16 O 0.000000 17 H 3.772771 0.000000 18 H 4.345810 1.842991 0.000000 19 H 4.009583 1.866354 1.816130 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646061 1.287191 0.502148 2 8 0 -2.215656 -0.023718 0.087754 3 6 0 -1.333625 -1.010392 -0.086070 4 6 0 0.059109 -0.531190 -0.028562 5 6 0 0.342566 0.817605 -0.164276 6 6 0 1.670621 1.263510 -0.129693 7 6 0 2.712687 0.347504 0.037268 8 6 0 2.432643 -1.026233 0.163687 9 6 0 1.111179 -1.453440 0.129069 10 1 0 0.857883 -2.505364 0.214760 11 1 0 3.234423 -1.749467 0.286500 12 1 0 3.738110 0.705183 0.059140 13 1 0 1.876990 2.328440 -0.246722 14 8 0 -0.743628 1.646296 -0.370413 15 1 0 -0.440046 2.561162 -0.480892 16 8 0 -1.648792 -2.172065 -0.253194 17 1 0 -0.899121 1.141095 1.388380 18 1 0 -2.473115 1.945323 0.866482 19 1 0 -1.125231 1.802190 -0.342258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9338100 1.1427151 0.7409122 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 636.8964847687 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.02D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.017582 -0.030447 0.010327 Ang= 4.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.098049188 A.U. after 24 cycles NFock= 24 Conv=0.52D-08 -V/T= 1.9965 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.308127738 0.417139660 0.152379936 2 8 -0.013083642 0.012146106 -0.073115862 3 6 0.050494296 0.008339812 0.024057033 4 6 -0.037917733 0.001661376 0.018001445 5 6 0.111130520 -0.003219307 0.074893230 6 6 -0.005767002 -0.011923700 -0.017668280 7 6 -0.002973439 -0.000833599 -0.010773272 8 6 -0.014562148 -0.001134745 0.006354004 9 6 0.018122634 -0.003151933 0.003382583 10 1 -0.001928009 -0.000713020 -0.001687857 11 1 0.000096346 -0.000720657 -0.001101881 12 1 -0.001327081 0.002919759 -0.002376287 13 1 -0.001766261 -0.000705737 0.000607274 14 8 5.360875612 -0.356583847 3.515493693 15 1 0.128972587 -0.061490357 -0.188901896 16 8 -0.016969159 -0.002318086 0.006844236 17 1 -0.046943262 -0.008254363 -0.006779030 18 1 0.007936837 -0.020247264 0.012656219 19 1 -5.226263359 0.029089901 -3.512265288 ------------------------------------------------------------------- Cartesian Forces: Max 5.360875612 RMS 1.193968155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 23.265580601 RMS 4.565848668 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.42672. Iteration 1 RMS(Cart)= 0.22582390 RMS(Int)= 0.01261609 Iteration 2 RMS(Cart)= 0.04727267 RMS(Int)= 0.00038404 Iteration 3 RMS(Cart)= 0.00097099 RMS(Int)= 0.00010022 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00010022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81223 -0.18352 -0.04695 0.00000 -0.04695 2.76528 R2 2.20756 -0.03672 -0.06263 0.00000 -0.06263 2.14493 R3 2.11269 -0.01988 -0.02058 0.00000 -0.02058 2.09211 R4 2.11236 -1.68714 -0.02261 0.00000 -0.02261 2.08976 R5 2.52243 5.83580 0.01455 0.00000 0.01455 2.53698 R6 2.78544 4.96993 0.04359 0.00000 0.04359 2.82903 R7 2.29642 0.01358 0.00039 0.00000 0.00039 2.29681 R8 2.61713 0.33893 0.02298 0.00000 0.02295 2.64007 R9 2.66059 1.00154 0.00442 0.00000 0.00436 2.66495 R10 2.64815 0.23450 0.00171 0.00000 0.00173 2.64988 R11 2.61100 -5.97963 -0.01314 0.00000 -0.01314 2.59786 R12 2.64078 -1.01209 -0.00813 0.00000 -0.00808 2.63270 R13 2.06176 -0.00106 -0.00140 0.00000 -0.00140 2.06036 R14 2.66013 -1.24255 -0.01023 0.00000 -0.01019 2.64994 R15 2.05269 -0.00098 0.00023 0.00000 0.00023 2.05292 R16 2.62527 -0.24264 -0.00150 0.00000 -0.00152 2.62375 R17 2.05364 -0.00091 -0.00098 0.00000 -0.00098 2.05266 R18 2.05107 -0.00086 -0.00241 0.00000 -0.00241 2.04866 R19 1.83347 0.23531 -0.00009 0.00000 -0.00009 1.83337 A1 1.92390 1.33532 0.01327 0.00000 0.01328 1.93718 A2 1.90303 -1.84733 -0.03997 0.00000 -0.03987 1.86316 A3 1.95393 1.25173 -0.00241 0.00000 -0.00225 1.95168 A4 1.87486 -0.12681 0.01682 0.00000 0.01675 1.89161 A5 1.91005 2.56413 0.00281 0.00000 0.00287 1.91292 A6 1.89615 -3.32900 0.00914 0.00000 0.00940 1.90555 A7 2.02026 23.26558 0.12179 0.00000 0.12179 2.14205 A8 1.95948 21.52968 0.11340 0.00000 0.11340 2.07288 A9 2.15694 -10.80115 -0.06757 0.00000 -0.06756 2.08938 A10 2.16663 -10.77543 -0.04579 0.00000 -0.04578 2.12085 A11 2.10156 12.47223 0.08609 0.00000 0.08614 2.18769 A12 2.09147 -9.01627 -0.05851 0.00000 -0.05845 2.03302 A13 2.08976 -3.46297 -0.02744 0.00000 -0.02753 2.06223 A14 2.09607 1.38706 0.00384 0.00000 0.00383 2.09990 A15 2.02399 1.83632 0.03881 0.00000 0.03883 2.06283 A16 2.16260 -3.24138 -0.04246 0.00000 -0.04242 2.12018 A17 2.09563 0.70715 0.01042 0.00000 0.01049 2.10612 A18 2.07967 -0.35263 -0.00496 0.00000 -0.00499 2.07468 A19 2.10781 -0.35673 -0.00544 0.00000 -0.00547 2.10234 A20 2.09678 -0.81583 -0.00699 0.00000 -0.00690 2.08988 A21 2.08347 0.40574 0.00317 0.00000 0.00313 2.08660 A22 2.10289 0.40859 0.00384 0.00000 0.00380 2.10669 A23 2.07956 -0.04679 0.00069 0.00000 0.00070 2.08026 A24 2.10928 0.02256 -0.00048 0.00000 -0.00049 2.10879 A25 2.09435 0.02425 -0.00021 0.00000 -0.00021 2.09413 A26 2.10849 2.22691 0.01951 0.00000 0.01944 2.12793 A27 2.05930 -1.11620 -0.01181 0.00000 -0.01177 2.04753 A28 2.11537 -1.10924 -0.00769 0.00000 -0.00764 2.10773 A29 1.91405 -0.03525 -0.00947 0.00000 -0.00947 1.90459 D1 -0.83629 2.04817 -0.02256 0.00000 -0.02246 -0.85875 D2 -2.89039 2.52703 -0.02616 0.00000 -0.02643 -2.91682 D3 1.29420 7.13079 -0.01102 0.00000 -0.01085 1.28335 D4 -0.15463 3.22345 -0.01533 0.00000 -0.01535 -0.16999 D5 2.96987 0.19980 -0.01139 0.00000 -0.01137 2.95851 D6 -0.29453 -3.19539 0.01992 0.00000 0.01983 -0.27470 D7 2.87715 -2.86275 0.01347 0.00000 0.01353 2.89068 D8 2.86426 -0.15432 0.01604 0.00000 0.01597 2.88024 D9 -0.24724 0.17832 0.00959 0.00000 0.00968 -0.23757 D10 -3.12399 0.07865 -0.00450 0.00000 -0.00413 -3.12813 D11 -0.01564 -0.56332 0.00410 0.00000 0.00410 -0.01154 D12 -0.01245 -0.34965 0.00173 0.00000 0.00177 -0.01069 D13 3.09590 -0.99162 0.01032 0.00000 0.01000 3.10590 D14 3.12295 0.27826 0.00643 0.00000 0.00671 3.12966 D15 -0.01075 0.07461 0.00126 0.00000 0.00154 -0.00921 D16 0.01124 0.33071 -0.00103 0.00000 -0.00116 0.01008 D17 -3.12246 0.12707 -0.00620 0.00000 -0.00633 -3.12879 D18 0.00383 0.14573 -0.00018 0.00000 -0.00010 0.00372 D19 3.13248 -0.05079 0.00362 0.00000 0.00369 3.13617 D20 -3.10176 0.73053 -0.01013 0.00000 -0.01027 -3.11203 D21 0.02690 0.53402 -0.00632 0.00000 -0.00648 0.02042 D22 -3.10993 0.29933 -0.00686 0.00000 -0.00687 -3.11680 D23 -0.00299 -0.26655 0.00247 0.00000 0.00247 -0.00052 D24 0.00623 0.12373 -0.00183 0.00000 -0.00190 0.00432 D25 3.13808 -0.04989 0.00090 0.00000 0.00087 3.13895 D26 -3.12222 0.32325 -0.00569 0.00000 -0.00576 -3.12798 D27 0.00964 0.14963 -0.00297 0.00000 -0.00299 0.00665 D28 -0.00745 -0.14532 0.00242 0.00000 0.00243 -0.00502 D29 3.13351 -0.10994 0.00239 0.00000 0.00246 3.13597 D30 -3.13919 0.03038 -0.00033 0.00000 -0.00038 -3.13957 D31 0.00177 0.06576 -0.00036 0.00000 -0.00035 0.00142 D32 -0.00124 -0.09220 -0.00111 0.00000 -0.00101 -0.00225 D33 3.13220 0.11868 0.00423 0.00000 0.00433 3.13652 D34 3.14098 -0.12727 -0.00108 0.00000 -0.00104 3.13994 D35 -0.00877 0.08361 0.00426 0.00000 0.00430 -0.00447 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force 4.565849 0.000300 NO Maximum Displacement 1.129147 0.001800 NO RMS Displacement 0.266899 0.001200 NO Predicted change in Energy=-4.586044D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538706 0.114359 0.044061 2 8 0 0.062496 -0.156677 1.400924 3 6 0 0.889498 -0.259592 2.453451 4 6 0 2.365326 -0.311846 2.207706 5 6 0 2.970836 -0.573355 0.976137 6 6 0 4.368416 -0.612893 0.868751 7 6 0 5.173364 -0.397233 1.985200 8 6 0 4.581588 -0.143008 3.230822 9 6 0 3.197060 -0.104822 3.327577 10 1 0 2.712678 0.084930 4.278707 11 1 0 5.192248 0.022433 4.113771 12 1 0 6.254146 -0.434473 1.881796 13 1 0 4.815987 -0.824094 -0.102754 14 8 0 2.160457 -0.817597 -0.107148 15 1 0 2.713471 -1.003621 -0.882274 16 8 0 0.431136 -0.294383 3.578593 17 1 0 1.252205 0.997037 0.032265 18 1 0 -0.351217 0.376709 -0.559986 19 1 0 1.033249 -0.768429 -0.402056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463323 0.000000 3 C 2.463342 1.342511 0.000000 4 C 2.863486 2.444995 1.497060 0.000000 5 C 2.693877 2.968587 2.571550 1.397066 0.000000 6 C 3.984430 4.362601 3.839135 2.428127 1.402256 7 C 5.050722 5.149778 4.311578 2.818133 2.429065 8 C 5.154278 4.875542 3.774841 2.446853 2.804163 9 C 4.230409 3.679697 2.472426 1.410231 2.408314 10 H 4.760173 3.919627 2.602737 2.137084 3.377418 11 H 6.182753 5.805685 4.620590 3.425830 3.890294 12 H 6.028660 6.216505 5.397853 3.904379 3.408758 13 H 4.381481 5.030126 4.719126 3.406811 2.152081 14 O 1.876561 2.666934 2.912622 2.378298 1.374726 15 H 2.614876 3.599719 3.873953 3.185550 1.924851 16 O 3.559713 2.212939 1.215422 2.370807 3.647010 17 H 1.135051 2.149347 2.751874 2.772139 2.512114 18 H 1.107097 2.073844 3.320400 3.938761 3.781314 19 H 1.105852 2.137134 2.904049 2.965427 2.385732 6 7 8 9 10 6 C 0.000000 7 C 1.393165 0.000000 8 C 2.417771 1.402285 0.000000 9 C 2.770567 2.406919 1.388430 0.000000 10 H 3.854377 3.398180 2.154725 1.084102 0.000000 11 H 3.407711 2.169630 1.086220 2.148271 2.485835 12 H 2.148040 1.086356 2.168473 3.397754 4.307778 13 H 1.090296 2.160897 3.410506 3.860757 4.944434 14 O 2.422676 3.692185 4.178395 3.657858 4.511676 15 H 2.440818 3.826379 4.598703 4.331806 5.274529 16 O 4.790288 5.003819 4.167746 2.783752 2.416500 17 H 3.605877 4.597111 4.755551 3.981914 4.582269 18 H 5.029467 6.131717 6.242828 5.285385 5.734592 19 H 3.572461 4.793467 5.116607 4.362639 5.045617 11 12 13 14 15 11 H 0.000000 12 H 2.513584 0.000000 13 H 4.317089 2.481641 0.000000 14 O 5.264367 4.567381 2.655541 0.000000 15 H 5.670766 4.527736 2.249545 0.970180 0.000000 16 O 4.801559 6.066810 5.749767 4.104751 5.060771 17 H 5.756082 5.521721 4.004408 2.034024 2.640892 18 H 7.259444 7.088804 5.324564 2.817789 3.376610 19 H 6.189946 5.708352 3.794969 1.166185 1.763256 16 17 18 19 16 O 0.000000 17 H 3.862429 0.000000 18 H 4.265006 1.818387 0.000000 19 H 4.053742 1.831242 1.803615 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170948 1.194419 0.459782 2 8 0 -2.323796 -0.198952 0.039702 3 6 0 -1.281305 -1.032883 -0.102100 4 6 0 0.104802 -0.471063 -0.036886 5 6 0 0.434596 0.881893 -0.148857 6 6 0 1.774421 1.291188 -0.088287 7 6 0 2.795573 0.358446 0.079496 8 6 0 2.482581 -1.004472 0.183873 9 6 0 1.153186 -1.400494 0.123743 10 1 0 0.882702 -2.447752 0.196999 11 1 0 3.265114 -1.747209 0.309804 12 1 0 3.827494 0.695408 0.121511 13 1 0 2.005483 2.352461 -0.183443 14 8 0 -0.583280 1.784119 -0.348332 15 1 0 -0.207262 2.674823 -0.428992 16 8 0 -1.478220 -2.221033 -0.265729 17 1 0 -1.516979 1.270976 1.384338 18 1 0 -3.182805 1.563164 0.716369 19 1 0 -1.748820 1.822865 -0.346302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8836886 1.0461027 0.6904205 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 610.3264299222 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.07D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.011971 -0.015071 -0.005647 Ang= 2.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.005642 0.015043 -0.016929 Ang= -2.67 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) = -535.144525054 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.138633201 0.078877629 -0.016381815 2 8 0.002703917 0.000433537 -0.013624708 3 6 -0.002589011 0.000070067 -0.002659286 4 6 0.002176549 0.003413291 0.006533707 5 6 0.022793247 -0.006876016 0.016192000 6 6 0.000312766 0.002278645 -0.003070040 7 6 -0.003171497 0.001256748 0.001067171 8 6 0.000238792 -0.000507792 -0.003242730 9 6 -0.000379833 0.000001052 -0.002377371 10 1 -0.001250295 -0.000219613 -0.000387565 11 1 0.000313332 -0.000219433 -0.000834450 12 1 -0.000087237 -0.000337571 0.000045189 13 1 0.000532678 -0.000192472 0.001637250 14 8 0.257068158 -0.095682190 0.016839511 15 1 0.014461610 -0.006066875 -0.009900306 16 8 0.000309408 -0.000686552 -0.000662010 17 1 -0.021559962 -0.015131174 0.001715598 18 1 -0.007092920 0.013641783 0.016266938 19 1 -0.126146500 0.025946933 -0.007157084 ------------------------------------------------------------------- Cartesian Forces: Max 0.257068158 RMS 0.045989482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.978790433 RMS 0.209462402 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89910. Iteration 1 RMS(Cart)= 0.25332957 RMS(Int)= 0.01613776 Iteration 2 RMS(Cart)= 0.07017459 RMS(Int)= 0.00090975 Iteration 3 RMS(Cart)= 0.00214318 RMS(Int)= 0.00001266 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00001262 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76528 -0.07119 -0.05671 0.00000 -0.05671 2.70857 R2 2.14493 -0.02534 -0.07565 0.00000 -0.07565 2.06929 R3 2.09211 0.00006 -0.02486 0.00000 -0.02486 2.06725 R4 2.08976 -0.07424 -0.02731 0.00000 -0.02731 2.06245 R5 2.53698 0.20209 0.01758 0.00000 0.01758 2.55455 R6 2.82903 0.28875 0.05266 0.00000 0.05266 2.88169 R7 2.29681 -0.00071 0.00048 0.00000 0.00048 2.29729 R8 2.64007 0.20699 0.02780 0.00000 0.02779 2.66786 R9 2.66495 0.04940 0.00538 0.00000 0.00538 2.67033 R10 2.64988 0.02104 0.00205 0.00000 0.00206 2.65194 R11 2.59786 -0.14746 -0.01587 0.00000 -0.01587 2.58199 R12 2.63270 -0.05749 -0.00987 0.00000 -0.00987 2.62283 R13 2.06036 -0.00120 -0.00169 0.00000 -0.00169 2.05867 R14 2.64994 -0.08093 -0.01239 0.00000 -0.01239 2.63755 R15 2.05292 -0.00008 0.00028 0.00000 0.00028 2.05319 R16 2.62375 -0.02212 -0.00180 0.00000 -0.00180 2.62195 R17 2.05266 -0.00053 -0.00118 0.00000 -0.00118 2.05148 R18 2.04866 0.00018 -0.00291 0.00000 -0.00291 2.04575 R19 1.83337 0.01732 -0.00011 0.00000 -0.00011 1.83326 A1 1.93718 0.02408 0.01603 0.00000 0.01603 1.95321 A2 1.86316 -0.05367 -0.04838 0.00000 -0.04836 1.81480 A3 1.95168 0.00959 -0.00305 0.00000 -0.00303 1.94865 A4 1.89161 -0.00476 0.02037 0.00000 0.02037 1.91198 A5 1.91292 0.05648 0.00334 0.00000 0.00335 1.91626 A6 1.90555 -0.03647 0.01080 0.00000 0.01083 1.91638 A7 2.14205 0.86844 0.14711 0.00000 0.14711 2.28917 A8 2.07288 0.97879 0.13697 0.00000 0.13697 2.20986 A9 2.08938 -0.49092 -0.08162 0.00000 -0.08162 2.00776 A10 2.12085 -0.48897 -0.05531 0.00000 -0.05531 2.06554 A11 2.18769 0.73936 0.10394 0.00000 0.10394 2.29164 A12 2.03302 -0.54859 -0.07073 0.00000 -0.07073 1.96230 A13 2.06223 -0.19125 -0.03307 0.00000 -0.03308 2.02915 A14 2.09990 0.01061 0.00465 0.00000 0.00465 2.10454 A15 2.06283 0.29602 0.04685 0.00000 0.04686 2.10969 A16 2.12018 -0.30762 -0.05132 0.00000 -0.05131 2.06887 A17 2.10612 0.07056 0.01253 0.00000 0.01254 2.11866 A18 2.07468 -0.03398 -0.00596 0.00000 -0.00596 2.06872 A19 2.10234 -0.03669 -0.00654 0.00000 -0.00655 2.09580 A20 2.08988 -0.02974 -0.00853 0.00000 -0.00852 2.08136 A21 2.08660 0.01483 0.00387 0.00000 0.00386 2.09046 A22 2.10669 0.01483 0.00468 0.00000 0.00467 2.11136 A23 2.08026 0.00334 0.00081 0.00000 0.00081 2.08108 A24 2.10879 -0.00243 -0.00057 0.00000 -0.00057 2.10822 A25 2.09413 -0.00091 -0.00024 0.00000 -0.00024 2.09389 A26 2.12793 0.13619 0.02363 0.00000 0.02362 2.15154 A27 2.04753 -0.06944 -0.01431 0.00000 -0.01430 2.03322 A28 2.10773 -0.06672 -0.00932 0.00000 -0.00932 2.09841 A29 1.90459 -0.01033 -0.01143 0.00000 -0.01143 1.89315 D1 -0.85875 0.03373 -0.02734 0.00000 -0.02733 -0.88607 D2 -2.91682 0.05822 -0.03135 0.00000 -0.03138 -2.94820 D3 1.28335 0.13095 -0.01347 0.00000 -0.01345 1.26990 D4 -0.16999 -0.03649 -0.01849 0.00000 -0.01849 -0.18848 D5 2.95851 -0.13433 -0.01379 0.00000 -0.01378 2.94472 D6 -0.27470 -0.18303 0.02414 0.00000 0.02413 -0.25057 D7 2.89068 -0.15468 0.01622 0.00000 0.01623 2.90691 D8 2.88024 -0.08360 0.01943 0.00000 0.01942 2.89965 D9 -0.23757 -0.05525 0.01151 0.00000 0.01152 -0.22605 D10 -3.12813 0.00589 -0.00576 0.00000 -0.00572 -3.13385 D11 -0.01154 -0.04259 0.00495 0.00000 0.00495 -0.00659 D12 -0.01069 -0.02702 0.00205 0.00000 0.00205 -0.00863 D13 3.10590 -0.07550 0.01276 0.00000 0.01272 3.11863 D14 3.12966 0.01408 0.00750 0.00000 0.00754 3.13720 D15 -0.00921 -0.00017 0.00128 0.00000 0.00132 -0.00789 D16 0.01008 0.02652 -0.00114 0.00000 -0.00116 0.00892 D17 -3.12879 0.01226 -0.00736 0.00000 -0.00738 -3.13617 D18 0.00372 0.01071 -0.00029 0.00000 -0.00028 0.00344 D19 3.13617 -0.00347 0.00431 0.00000 0.00432 3.14049 D20 -3.11203 0.05184 -0.01210 0.00000 -0.01212 -3.12415 D21 0.02042 0.03766 -0.00750 0.00000 -0.00752 0.01290 D22 -3.11680 0.02513 -0.00829 0.00000 -0.00829 -3.12509 D23 -0.00052 -0.01902 0.00298 0.00000 0.00297 0.00246 D24 0.00432 0.00950 -0.00214 0.00000 -0.00215 0.00218 D25 3.13895 -0.00396 0.00110 0.00000 0.00110 3.14005 D26 -3.12798 0.02388 -0.00681 0.00000 -0.00682 -3.13480 D27 0.00665 0.01042 -0.00357 0.00000 -0.00357 0.00308 D28 -0.00502 -0.01091 0.00293 0.00000 0.00293 -0.00210 D29 3.13597 -0.00924 0.00283 0.00000 0.00284 3.13881 D30 -3.13957 0.00271 -0.00035 0.00000 -0.00036 -3.13993 D31 0.00142 0.00438 -0.00044 0.00000 -0.00044 0.00098 D32 -0.00225 -0.00813 -0.00143 0.00000 -0.00142 -0.00367 D33 3.13652 0.00662 0.00502 0.00000 0.00503 3.14155 D34 3.13994 -0.00978 -0.00134 0.00000 -0.00133 3.13861 D35 -0.00447 0.00496 0.00511 0.00000 0.00511 0.00064 Item Value Threshold Converged? Maximum Force 0.978790 0.000450 NO RMS Force 0.209462 0.000300 NO Maximum Displacement 1.149924 0.001800 NO RMS Displacement 0.315860 0.001200 NO Predicted change in Energy=-1.113128D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075044 0.176189 0.016934 2 8 0 0.002442 -0.071278 1.426854 3 6 0 0.972894 -0.191014 2.360278 4 6 0 2.471040 -0.314712 2.104043 5 6 0 3.194371 -0.600634 0.925849 6 6 0 4.595839 -0.669859 0.947538 7 6 0 5.311713 -0.465322 2.118896 8 6 0 4.621990 -0.187538 3.300074 9 6 0 3.236385 -0.119718 3.275797 10 1 0 2.685212 0.094629 4.182552 11 1 0 5.156647 -0.025911 4.230952 12 1 0 6.396414 -0.526525 2.105978 13 1 0 5.120141 -0.893818 0.019236 14 8 0 2.547597 -0.832222 -0.255211 15 1 0 3.211136 -1.022997 -0.936718 16 8 0 0.582477 -0.188569 3.511552 17 1 0 0.703321 1.042794 -0.214006 18 1 0 -0.959731 0.387981 -0.267845 19 1 0 0.436720 -0.698029 -0.527209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433313 0.000000 3 C 2.536185 1.351812 0.000000 4 C 3.215246 2.571346 1.524925 0.000000 5 C 3.340626 3.274085 2.675880 1.411772 0.000000 6 C 4.692485 4.656967 3.918016 2.445077 1.403344 7 C 5.679127 5.368664 4.354177 2.844702 2.434093 8 C 5.620145 4.986251 3.768173 2.464397 2.801016 9 C 4.549927 3.725497 2.442673 1.413076 2.399021 10 H 4.916504 3.849501 2.516805 2.129232 3.368790 11 H 6.604656 5.867781 4.585899 3.437969 3.886456 12 H 6.694597 6.446033 5.439835 3.931085 3.413396 13 H 5.157317 5.371108 4.813945 3.420456 2.148602 14 O 2.684115 3.144231 3.119554 2.416559 1.366328 15 H 3.490354 4.097311 4.070885 3.208682 1.909929 16 O 3.550055 2.167063 1.215674 2.358742 3.698330 17 H 1.095020 2.103523 2.867384 3.215743 3.194598 18 H 1.093944 2.002173 3.313201 4.229636 4.433828 19 H 1.091402 2.097564 2.980290 3.347967 3.118574 6 7 8 9 10 6 C 0.000000 7 C 1.387944 0.000000 8 C 2.401612 1.395731 0.000000 9 C 2.751647 2.401010 1.387476 0.000000 10 H 3.834090 3.386846 2.146973 1.082562 0.000000 11 H 3.392635 2.162847 1.085594 2.146748 2.474846 12 H 2.145832 1.086503 2.165492 3.394076 4.297791 13 H 1.089402 2.151483 3.392769 3.840958 4.923322 14 O 2.380812 3.662149 4.166386 3.667439 4.535607 15 H 2.364854 3.749694 4.543007 4.308345 5.266176 16 O 4.786740 4.937789 4.045046 2.665249 2.225295 17 H 4.408408 5.380903 5.405409 4.466159 4.914940 18 H 5.784508 6.764293 6.649577 5.515664 5.760008 19 H 4.412930 5.551719 5.694312 4.757671 5.278814 11 12 13 14 15 11 H 0.000000 12 H 2.510607 0.000000 13 H 4.300366 2.473514 0.000000 14 O 5.251946 4.525710 2.587875 0.000000 15 H 5.611061 4.432886 2.138887 0.970120 0.000000 16 O 4.633253 5.990970 5.769232 4.297032 5.233854 17 H 6.382154 6.344793 4.828371 2.630349 3.328504 18 H 7.603983 7.783587 6.220150 3.713543 4.453581 19 H 6.735693 6.517748 4.719255 2.132556 2.823241 16 17 18 19 16 O 0.000000 17 H 3.925638 0.000000 18 H 4.122457 1.788133 0.000000 19 H 4.073375 1.788752 1.787949 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710459 1.066401 0.400802 2 8 0 -2.441992 -0.282837 -0.001526 3 6 0 -1.279283 -0.963267 -0.113415 4 6 0 0.127219 -0.378019 -0.045343 5 6 0 0.586794 0.954538 -0.123978 6 6 0 1.957737 1.242968 -0.042127 7 6 0 2.900294 0.236111 0.113480 8 6 0 2.474687 -1.091087 0.187414 9 6 0 1.118673 -1.373430 0.106177 10 1 0 0.770800 -2.397073 0.161660 11 1 0 3.190571 -1.898465 0.306439 12 1 0 3.955289 0.489087 0.172450 13 1 0 2.275454 2.282941 -0.107747 14 8 0 -0.288649 1.989066 -0.297768 15 1 0 0.217226 2.815684 -0.341658 16 8 0 -1.398377 -2.162139 -0.275852 17 1 0 -2.224399 1.314078 1.350260 18 1 0 -3.796683 1.093167 0.527739 19 1 0 -2.410085 1.782566 -0.366037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8756618 0.9333994 0.6360502 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.0062358509 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.13D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001317 -0.001261 -0.001638 Ang= 0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.010648 0.013791 0.003953 Ang= -2.05 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.312573607 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033017 -0.000560103 0.000178734 2 8 -0.000337032 -0.001698463 -0.002949718 3 6 0.000527376 -0.000259441 0.000357573 4 6 -0.000160051 0.003552442 0.000165797 5 6 -0.000132240 -0.000455257 -0.000413369 6 6 0.000096004 0.000032468 -0.000332916 7 6 -0.000527305 -0.000040034 0.000080985 8 6 0.000135333 -0.000097356 -0.000070705 9 6 -0.000729124 0.000942828 -0.000480741 10 1 -0.000207137 -0.000370010 0.000287426 11 1 0.000058050 0.000054820 -0.000096318 12 1 -0.000022615 0.000070016 0.000010226 13 1 0.000014043 -0.000109726 0.000137586 14 8 0.002498708 -0.002364438 0.000776245 15 1 0.000080870 -0.000322710 0.000009714 16 8 0.000830337 -0.001503399 -0.000284790 17 1 0.000293141 -0.000939879 0.000402616 18 1 0.001056394 0.001215456 0.000721340 19 1 -0.002441736 0.002852786 0.001500316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552442 RMS 0.001069801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008430818 RMS 0.002092131 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04900 0.00396 0.01016 0.01396 0.01866 Eigenvalues --- 0.01930 0.02030 0.02093 0.02128 0.02143 Eigenvalues --- 0.02158 0.02197 0.02201 0.02223 0.09510 Eigenvalues --- 0.10724 0.13272 0.15942 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.21215 Eigenvalues --- 0.22053 0.22674 0.24513 0.24840 0.24969 Eigenvalues --- 0.24997 0.25951 0.29424 0.33747 0.34149 Eigenvalues --- 0.34870 0.35218 0.35319 0.35693 0.37934 Eigenvalues --- 0.40419 0.41088 0.44016 0.45602 0.46592 Eigenvalues --- 0.47520 0.51578 0.53300 0.53943 0.97237 Eigenvalues --- 1.24125 RFO step: Lambda=-4.99818667D-02 EMin=-4.90012958D-02 I= 1 Eig= -4.90D-02 Dot1= -4.19D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.19D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.62D-03. Quartic linear search produced a step of -0.33486. Iteration 1 RMS(Cart)= 0.14912495 RMS(Int)= 0.01517278 Iteration 2 RMS(Cart)= 0.03420867 RMS(Int)= 0.00088294 Iteration 3 RMS(Cart)= 0.00093192 RMS(Int)= 0.00054727 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00054727 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70857 -0.00240 -0.00213 0.09006 0.08792 2.79649 R2 2.06929 -0.00066 -0.00284 0.11355 0.11071 2.18000 R3 2.06725 -0.00095 -0.00093 0.03942 0.03848 2.10574 R4 2.06245 -0.00384 -0.00103 0.02001 0.01898 2.08143 R5 2.55455 0.00195 0.00066 0.00252 0.00318 2.55773 R6 2.88169 0.00099 0.00198 -0.03782 -0.03584 2.84585 R7 2.29729 -0.00054 0.00002 -0.00248 -0.00247 2.29482 R8 2.66786 0.00226 0.00105 -0.01713 -0.01596 2.65190 R9 2.67033 -0.00029 0.00020 -0.00535 -0.00511 2.66521 R10 2.65194 0.00000 0.00008 -0.00218 -0.00201 2.64992 R11 2.58199 -0.00145 -0.00060 0.00084 0.00024 2.58222 R12 2.62283 -0.00056 -0.00037 0.00757 0.00716 2.62999 R13 2.05867 -0.00009 -0.00006 0.00232 0.00226 2.06093 R14 2.63755 -0.00081 -0.00047 0.00729 0.00670 2.64425 R15 2.05319 -0.00003 0.00001 -0.00060 -0.00059 2.05261 R16 2.62195 -0.00025 -0.00007 -0.00016 -0.00032 2.62163 R17 2.05148 -0.00004 -0.00004 0.00174 0.00169 2.05317 R18 2.04575 0.00027 -0.00011 0.00630 0.00620 2.05194 R19 1.83326 0.00011 0.00000 0.00226 0.00226 1.83552 A1 1.95321 -0.00062 0.00060 -0.01499 -0.01445 1.93876 A2 1.81480 -0.00047 -0.00182 0.05333 0.05134 1.86614 A3 1.94865 0.00088 -0.00012 0.02656 0.02615 1.97480 A4 1.91198 -0.00020 0.00077 -0.04600 -0.04513 1.86685 A5 1.91626 0.00021 0.00012 0.02760 0.02754 1.94381 A6 1.91638 0.00016 0.00040 -0.04942 -0.04942 1.86696 A7 2.28917 0.00556 0.00553 -0.02684 -0.02131 2.26786 A8 2.20986 0.00843 0.00515 0.01122 0.01397 2.22383 A9 2.00776 -0.00328 -0.00307 0.01723 0.01168 2.01944 A10 2.06554 -0.00516 -0.00208 -0.02937 -0.03378 2.03176 A11 2.29164 0.00683 0.00390 -0.00896 -0.00554 2.28609 A12 1.96230 -0.00577 -0.00266 -0.00961 -0.01274 1.94956 A13 2.02915 -0.00107 -0.00124 0.01793 0.01664 2.04579 A14 2.10454 -0.00027 0.00018 -0.00187 -0.00199 2.10256 A15 2.10969 0.00312 0.00176 -0.01927 -0.01828 2.09141 A16 2.06887 -0.00286 -0.00193 0.02032 0.01752 2.08639 A17 2.11866 0.00038 0.00047 -0.00888 -0.00832 2.11034 A18 2.06872 -0.00011 -0.00022 0.00495 0.00455 2.07327 A19 2.09580 -0.00027 -0.00024 0.00383 0.00340 2.09920 A20 2.08136 0.00009 -0.00032 0.00679 0.00638 2.08773 A21 2.09046 -0.00002 0.00015 -0.00252 -0.00242 2.08804 A22 2.11136 -0.00008 0.00018 -0.00434 -0.00420 2.10716 A23 2.08108 -0.00001 0.00003 -0.00384 -0.00390 2.07718 A24 2.10822 -0.00008 -0.00002 0.00083 0.00086 2.10908 A25 2.09389 0.00009 -0.00001 0.00300 0.00304 2.09693 A26 2.15154 0.00087 0.00089 -0.01035 -0.00941 2.14214 A27 2.03322 -0.00049 -0.00054 0.00738 0.00678 2.04000 A28 2.09841 -0.00038 -0.00035 0.00301 0.00260 2.10101 A29 1.89315 -0.00006 -0.00043 0.01367 0.01324 1.90639 D1 -0.88607 0.00182 -0.00103 0.19463 0.19337 -0.69270 D2 -2.94820 0.00264 -0.00117 0.22526 0.22451 -2.72369 D3 1.26990 0.00229 -0.00051 0.23943 0.23872 1.50863 D4 -0.18848 -0.00052 -0.00069 0.12302 0.12326 -0.06522 D5 2.94472 -0.00235 -0.00052 -0.00968 -0.01114 2.93359 D6 -0.25057 -0.00483 0.00091 -0.26074 -0.25896 -0.50954 D7 2.90691 -0.00411 0.00061 -0.20934 -0.20839 2.69852 D8 2.89965 -0.00296 0.00073 -0.12434 -0.12395 2.77571 D9 -0.22605 -0.00224 0.00043 -0.07294 -0.07338 -0.29942 D10 -3.13385 0.00018 -0.00023 0.02740 0.02711 -3.10674 D11 -0.00659 -0.00116 0.00019 -0.04059 -0.03976 -0.04635 D12 -0.00863 -0.00059 0.00007 -0.02580 -0.02595 -0.03459 D13 3.11863 -0.00194 0.00049 -0.09379 -0.09283 3.02580 D14 3.13720 0.00017 0.00027 -0.02065 -0.02027 3.11693 D15 -0.00789 0.00002 0.00004 -0.00769 -0.00763 -0.01552 D16 0.00892 0.00069 -0.00004 0.02264 0.02282 0.03174 D17 -3.13617 0.00054 -0.00027 0.03559 0.03546 -3.10071 D18 0.00344 0.00012 -0.00001 0.00848 0.00837 0.01181 D19 3.14049 -0.00024 0.00016 -0.01632 -0.01635 3.12414 D20 -3.12415 0.00138 -0.00045 0.07522 0.07534 -3.04880 D21 0.01290 0.00102 -0.00028 0.05042 0.05062 0.06352 D22 -3.12509 0.00092 -0.00031 0.04666 0.04637 -3.07872 D23 0.00246 -0.00037 0.00011 -0.02013 -0.02004 -0.01758 D24 0.00218 0.00033 -0.00008 0.01374 0.01376 0.01593 D25 3.14005 -0.00003 0.00004 -0.00659 -0.00654 3.13351 D26 -3.13480 0.00069 -0.00025 0.03891 0.03884 -3.09596 D27 0.00308 0.00033 -0.00013 0.01859 0.01854 0.02162 D28 -0.00210 -0.00026 0.00011 -0.01715 -0.01707 -0.01916 D29 3.13881 -0.00028 0.00010 -0.01675 -0.01666 3.12215 D30 -3.13993 0.00011 -0.00001 0.00342 0.00345 -3.13648 D31 0.00098 0.00008 -0.00002 0.00382 0.00386 0.00484 D32 -0.00367 -0.00027 -0.00006 -0.00134 -0.00141 -0.00508 D33 3.14155 -0.00012 0.00018 -0.01476 -0.01449 3.12706 D34 3.13861 -0.00025 -0.00005 -0.00173 -0.00181 3.13679 D35 0.00064 -0.00009 0.00019 -0.01516 -0.01489 -0.01425 Item Value Threshold Converged? Maximum Force 0.008431 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.768455 0.001800 NO RMS Displacement 0.174415 0.001200 NO Predicted change in Energy=-1.284035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081644 0.276239 0.030686 2 8 0 0.000488 -0.122064 1.453605 3 6 0 0.989039 -0.371329 2.343873 4 6 0 2.472599 -0.379971 2.085238 5 6 0 3.202762 -0.678051 0.924491 6 6 0 4.604766 -0.655834 0.941090 7 6 0 5.301291 -0.352779 2.107251 8 6 0 4.594741 -0.084846 3.284951 9 6 0 3.207864 -0.105215 3.257006 10 1 0 2.637542 0.086186 4.160968 11 1 0 5.118637 0.136285 4.210744 12 1 0 6.387442 -0.348885 2.098506 13 1 0 5.144907 -0.908053 0.027837 14 8 0 2.548709 -1.084727 -0.204236 15 1 0 3.200474 -1.302697 -0.890635 16 8 0 0.642482 -0.461479 3.504245 17 1 0 0.931499 1.037592 -0.139293 18 1 0 -0.873397 0.794629 -0.215992 19 1 0 0.168161 -0.581559 -0.654792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.479841 0.000000 3 C 2.567789 1.353493 0.000000 4 C 3.220009 2.564529 1.505960 0.000000 5 C 3.383922 3.292969 2.647506 1.403326 0.000000 6 C 4.707040 4.663364 3.888730 2.435428 1.402278 7 C 5.652654 5.345933 4.318779 2.828909 2.430751 8 C 5.575721 4.945946 3.737484 2.455585 2.803795 9 C 4.508647 3.679647 2.414086 1.410371 2.401831 10 H 4.860860 3.785134 2.495740 2.133815 3.373176 11 H 6.547042 5.819279 4.560313 3.433047 3.890139 12 H 6.665563 6.423436 5.404022 3.914989 3.410109 13 H 5.199921 5.395891 4.787831 3.413649 2.151468 14 O 2.827335 3.188822 3.071541 2.396699 1.366454 15 H 3.615104 4.138753 4.027398 3.199539 1.919602 16 O 3.595048 2.175427 1.214369 2.317229 3.641025 17 H 1.153605 2.179199 2.855605 3.054998 3.038701 18 H 1.114308 2.095604 3.373579 4.227415 4.481580 19 H 1.101446 2.164391 3.116092 3.585922 3.422316 6 7 8 9 10 6 C 0.000000 7 C 1.391733 0.000000 8 C 2.412428 1.399278 0.000000 9 C 2.760069 2.401180 1.387308 0.000000 10 H 3.845540 3.392050 2.151113 1.085840 0.000000 11 H 3.403256 2.167309 1.086489 2.149184 2.482100 12 H 2.147501 1.086192 2.165905 3.392818 4.301719 13 H 1.090595 2.157950 3.404283 3.850223 4.935399 14 O 2.392299 3.668165 4.166586 3.657066 4.520392 15 H 2.397016 3.781944 4.567566 4.317053 5.269212 16 O 4.723053 4.864967 3.976216 2.601775 2.170596 17 H 4.186623 5.106386 5.138546 4.245314 4.723135 18 H 5.783853 6.696326 6.552146 5.433979 5.655650 19 H 4.715487 5.833545 5.946672 4.976833 5.453006 11 12 13 14 15 11 H 0.000000 12 H 2.511335 0.000000 13 H 4.311385 2.478756 0.000000 14 O 5.252376 4.536514 2.612531 0.000000 15 H 5.636851 4.472302 2.186356 0.971315 0.000000 16 O 4.570823 5.915517 5.705845 4.216037 5.154216 17 H 6.104695 6.057836 4.643950 2.669050 3.345104 18 H 7.478896 7.706121 6.259278 3.904219 4.631452 19 H 6.978249 6.805456 5.033943 2.474507 3.125794 16 17 18 19 16 O 0.000000 17 H 3.950457 0.000000 18 H 4.209021 1.822790 0.000000 19 H 4.187719 1.862814 1.780810 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703679 1.037544 0.607835 2 8 0 -2.440839 -0.309435 0.054219 3 6 0 -1.265254 -0.928249 -0.204649 4 6 0 0.120679 -0.356988 -0.060550 5 6 0 0.588709 0.961440 -0.170189 6 6 0 1.955092 1.244704 -0.031826 7 6 0 2.875966 0.227815 0.202370 8 6 0 2.436468 -1.098242 0.282319 9 6 0 1.082155 -1.367484 0.148275 10 1 0 0.718409 -2.389601 0.193160 11 1 0 3.140399 -1.909402 0.446516 12 1 0 3.930465 0.469830 0.298678 13 1 0 2.290959 2.276794 -0.138511 14 8 0 -0.276397 1.963952 -0.507466 15 1 0 0.216833 2.796119 -0.595079 16 8 0 -1.337426 -2.115945 -0.447264 17 1 0 -1.959522 1.291745 1.451884 18 1 0 -3.718387 1.007026 1.067312 19 1 0 -2.722676 1.825671 -0.161372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8487474 0.9319915 0.6488130 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.3384844929 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.17D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002080 -0.000561 -0.000595 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.309618465 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016045727 0.022753829 0.006526087 2 8 -0.003867966 0.001212452 -0.031218290 3 6 0.000018408 0.011828894 0.003716884 4 6 0.000743207 0.001802652 -0.000111428 5 6 0.001384741 -0.006653860 -0.003445020 6 6 0.002128122 0.000930300 0.000993785 7 6 -0.001817186 -0.000673461 -0.000185311 8 6 0.001330883 0.000310445 -0.002975738 9 6 0.003742106 0.002661839 0.002204472 10 1 0.001875997 -0.000169679 -0.002408377 11 1 -0.000101799 -0.000065685 -0.000780977 12 1 0.000264981 0.000158731 -0.000165034 13 1 -0.000318206 0.000629404 0.000927463 14 8 -0.002673774 0.000766606 -0.001454762 15 1 -0.000280637 0.000599446 0.001711840 16 8 -0.010739751 -0.007394253 0.000338814 17 1 -0.022134609 -0.025412364 0.004754598 18 1 0.009362882 -0.006449605 0.011646393 19 1 0.005036874 0.003164307 0.009924601 ------------------------------------------------------------------- Cartesian Forces: Max 0.031218290 RMS 0.008189834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033777791 RMS 0.007877380 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 6 5 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70470. Iteration 1 RMS(Cart)= 0.12317982 RMS(Int)= 0.00814002 Iteration 2 RMS(Cart)= 0.01034822 RMS(Int)= 0.00012968 Iteration 3 RMS(Cart)= 0.00007912 RMS(Int)= 0.00011362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79649 -0.03272 -0.06196 0.00000 -0.06196 2.73453 R2 2.18000 -0.03378 -0.07802 0.00000 -0.07802 2.10198 R3 2.10574 -0.01360 -0.02712 0.00000 -0.02712 2.07862 R4 2.08143 -0.00824 -0.01338 0.00000 -0.01338 2.06806 R5 2.55773 -0.00519 -0.00224 0.00000 -0.00224 2.55549 R6 2.84585 0.00715 0.02526 0.00000 0.02526 2.87111 R7 2.29482 0.00394 0.00174 0.00000 0.00174 2.29656 R8 2.65190 0.00306 0.01125 0.00000 0.01122 2.66312 R9 2.66521 0.00248 0.00360 0.00000 0.00360 2.66881 R10 2.64992 0.00013 0.00142 0.00000 0.00140 2.65132 R11 2.58222 0.00079 -0.00017 0.00000 -0.00017 2.58206 R12 2.62999 -0.00286 -0.00505 0.00000 -0.00504 2.62496 R13 2.06093 -0.00108 -0.00159 0.00000 -0.00159 2.05934 R14 2.64425 -0.00155 -0.00472 0.00000 -0.00470 2.63955 R15 2.05261 0.00027 0.00041 0.00000 0.00041 2.05302 R16 2.62163 0.00133 0.00022 0.00000 0.00024 2.62187 R17 2.05317 -0.00073 -0.00119 0.00000 -0.00119 2.05197 R18 2.05194 -0.00302 -0.00437 0.00000 -0.00437 2.04757 R19 1.83552 -0.00153 -0.00159 0.00000 -0.00159 1.83393 A1 1.93876 0.00155 0.01018 0.00000 0.01020 1.94896 A2 1.86614 -0.01002 -0.03618 0.00000 -0.03615 1.82999 A3 1.97480 -0.00721 -0.01843 0.00000 -0.01837 1.95643 A4 1.86685 0.00660 0.03180 0.00000 0.03178 1.89863 A5 1.94381 -0.00044 -0.01941 0.00000 -0.01937 1.92443 A6 1.86696 0.01031 0.03483 0.00000 0.03491 1.90187 A7 2.26786 -0.02005 0.01502 0.00000 0.01502 2.28287 A8 2.22383 -0.02266 -0.00985 0.00000 -0.00935 2.21448 A9 2.01944 0.00055 -0.00823 0.00000 -0.00773 2.01171 A10 2.03176 0.02284 0.02380 0.00000 0.02430 2.05606 A11 2.28609 -0.01670 0.00391 0.00000 0.00401 2.29010 A12 1.94956 0.01869 0.00898 0.00000 0.00908 1.95863 A13 2.04579 -0.00196 -0.01173 0.00000 -0.01172 2.03408 A14 2.10256 0.00144 0.00140 0.00000 0.00146 2.10402 A15 2.09141 -0.00345 0.01288 0.00000 0.01305 2.10445 A16 2.08639 0.00210 -0.01235 0.00000 -0.01217 2.07422 A17 2.11034 -0.00027 0.00586 0.00000 0.00584 2.11618 A18 2.07327 0.00040 -0.00321 0.00000 -0.00317 2.07010 A19 2.09920 -0.00011 -0.00240 0.00000 -0.00236 2.09684 A20 2.08773 0.00037 -0.00449 0.00000 -0.00447 2.08326 A21 2.08804 -0.00030 0.00170 0.00000 0.00171 2.08976 A22 2.10716 -0.00006 0.00296 0.00000 0.00297 2.11013 A23 2.07718 0.00196 0.00274 0.00000 0.00276 2.07994 A24 2.10908 -0.00127 -0.00060 0.00000 -0.00061 2.10846 A25 2.09693 -0.00069 -0.00214 0.00000 -0.00215 2.09478 A26 2.14214 -0.00154 0.00663 0.00000 0.00662 2.14876 A27 2.04000 0.00112 -0.00478 0.00000 -0.00477 2.03524 A28 2.10101 0.00042 -0.00183 0.00000 -0.00182 2.09919 A29 1.90639 -0.00186 -0.00933 0.00000 -0.00933 1.89706 D1 -0.69270 0.00256 -0.13627 0.00000 -0.13622 -0.82892 D2 -2.72369 -0.00033 -0.15821 0.00000 -0.15830 -2.88199 D3 1.50863 -0.00246 -0.16823 0.00000 -0.16819 1.34044 D4 -0.06522 -0.00574 -0.08686 0.00000 -0.08707 -0.15229 D5 2.93359 0.00265 0.00785 0.00000 0.00806 2.94164 D6 -0.50954 0.00084 0.18249 0.00000 0.18233 -0.32721 D7 2.69852 -0.00001 0.14685 0.00000 0.14680 2.84531 D8 2.77571 -0.00601 0.08734 0.00000 0.08740 2.86311 D9 -0.29942 -0.00685 0.05171 0.00000 0.05187 -0.24755 D10 -3.10674 -0.00158 -0.01910 0.00000 -0.01909 -3.12583 D11 -0.04635 -0.00028 0.02802 0.00000 0.02789 -0.01846 D12 -0.03459 -0.00011 0.01829 0.00000 0.01834 -0.01625 D13 3.02580 0.00119 0.06542 0.00000 0.06532 3.09112 D14 3.11693 0.00018 0.01429 0.00000 0.01427 3.13120 D15 -0.01552 -0.00022 0.00538 0.00000 0.00537 -0.01015 D16 0.03174 0.00023 -0.01608 0.00000 -0.01613 0.01561 D17 -3.10071 -0.00018 -0.02499 0.00000 -0.02502 -3.12573 D18 0.01181 0.00006 -0.00590 0.00000 -0.00588 0.00594 D19 3.12414 0.00047 0.01152 0.00000 0.01156 3.13570 D20 -3.04880 -0.00097 -0.05309 0.00000 -0.05321 -3.10202 D21 0.06352 -0.00056 -0.03567 0.00000 -0.03577 0.02775 D22 -3.07872 -0.00064 -0.03268 0.00000 -0.03268 -3.11140 D23 -0.01758 0.00061 0.01412 0.00000 0.01412 -0.00345 D24 0.01593 -0.00012 -0.00969 0.00000 -0.00971 0.00622 D25 3.13351 0.00025 0.00461 0.00000 0.00461 3.13812 D26 -3.09596 -0.00054 -0.02737 0.00000 -0.02741 -3.12337 D27 0.02162 -0.00018 -0.01307 0.00000 -0.01309 0.00854 D28 -0.01916 0.00025 0.01203 0.00000 0.01203 -0.00713 D29 3.12215 0.00019 0.01174 0.00000 0.01174 3.13389 D30 -3.13648 -0.00011 -0.00243 0.00000 -0.00244 -3.13892 D31 0.00484 -0.00017 -0.00272 0.00000 -0.00273 0.00210 D32 -0.00508 -0.00036 0.00099 0.00000 0.00100 -0.00408 D33 3.12706 0.00006 0.01021 0.00000 0.01019 3.13726 D34 3.13679 -0.00030 0.00128 0.00000 0.00128 3.13808 D35 -0.01425 0.00012 0.01049 0.00000 0.01048 -0.00377 Item Value Threshold Converged? Maximum Force 0.033778 0.000450 NO RMS Force 0.007877 0.000300 NO Maximum Displacement 0.536945 0.001800 NO RMS Displacement 0.123104 0.001200 NO Predicted change in Energy=-6.470255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079007 0.205903 0.019147 2 8 0 0.001998 -0.086194 1.434318 3 6 0 0.976755 -0.245056 2.358087 4 6 0 2.471415 -0.334198 2.100417 5 6 0 3.195633 -0.623768 0.926669 6 6 0 4.597895 -0.665651 0.945947 7 6 0 5.309772 -0.431614 2.115546 8 6 0 4.615934 -0.156651 3.296228 9 6 0 3.229335 -0.115110 3.271773 10 1 0 2.672987 0.092601 4.178067 11 1 0 5.148543 0.022809 4.225319 12 1 0 6.395309 -0.473409 2.103141 13 1 0 5.125736 -0.898132 0.021338 14 8 0 2.543669 -0.907659 -0.240079 15 1 0 3.202681 -1.105736 -0.924393 16 8 0 0.598069 -0.270228 3.512596 17 1 0 0.774853 1.048349 -0.189035 18 1 0 -0.939941 0.510490 -0.261705 19 1 0 0.362001 -0.673303 -0.567839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447053 0.000000 3 C 2.545576 1.352308 0.000000 4 C 3.216677 2.569672 1.519325 0.000000 5 C 3.350419 3.278109 2.667545 1.409264 0.000000 6 C 4.694562 4.657955 3.909436 2.442249 1.403020 7 C 5.671175 5.362449 4.343808 2.840069 2.433092 8 C 5.608424 4.975950 3.759195 2.461798 2.801832 9 C 4.539515 3.713864 2.434302 1.412274 2.399871 10 H 4.902875 3.833315 2.510685 2.130591 3.370153 11 H 6.589811 5.855638 4.578441 3.436521 3.887545 12 H 6.685818 6.439851 5.429352 3.926363 3.412421 13 H 5.166079 5.376657 4.806344 3.418480 2.149464 14 O 2.716942 3.152539 3.105596 2.410809 1.366365 15 H 3.516818 4.104553 4.058348 3.206165 1.912792 16 O 3.563749 2.169886 1.215289 2.346863 3.682301 17 H 1.112320 2.125975 2.863825 3.167230 3.146577 18 H 1.099957 2.029723 3.332849 4.234438 4.449916 19 H 1.094368 2.117294 3.020325 3.418217 3.203979 6 7 8 9 10 6 C 0.000000 7 C 1.389067 0.000000 8 C 2.404835 1.396792 0.000000 9 C 2.754182 2.401094 1.387436 0.000000 10 H 3.837554 3.388427 2.148211 1.083530 0.000000 11 H 3.395802 2.164171 1.085858 2.147471 2.476991 12 H 2.146334 1.086411 2.165633 3.393739 4.298996 13 H 1.089754 2.153419 3.396262 3.843798 4.927061 14 O 2.384338 3.664276 4.166985 3.664885 4.531806 15 H 2.374545 3.759721 4.551009 4.311596 5.267987 16 O 4.768926 4.917107 4.025289 2.646813 2.209022 17 H 4.340694 5.297818 5.324753 4.399468 4.856743 18 H 5.788727 6.752615 6.631117 5.500883 5.739290 19 H 4.498267 5.633774 5.770086 4.824501 5.333938 11 12 13 14 15 11 H 0.000000 12 H 2.510836 0.000000 13 H 4.303732 2.475097 0.000000 14 O 5.252706 4.529280 2.595284 0.000000 15 H 5.619566 4.445072 2.153055 0.970473 0.000000 16 O 4.615264 5.969575 5.751774 4.274838 5.212384 17 H 6.298208 6.257742 4.771082 2.637665 3.327940 18 H 7.578975 7.769584 6.233520 3.761270 4.495850 19 H 6.809547 6.601128 4.805294 2.218564 2.895444 16 17 18 19 16 O 0.000000 17 H 3.933442 0.000000 18 H 4.149740 1.798636 0.000000 19 H 4.107085 1.810531 1.786096 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708513 1.058287 0.463090 2 8 0 -2.441344 -0.291791 0.016021 3 6 0 -1.273838 -0.955991 -0.140524 4 6 0 0.126201 -0.372868 -0.049940 5 6 0 0.585908 0.956373 -0.138331 6 6 0 1.955284 1.245443 -0.039779 7 6 0 2.893541 0.236973 0.139578 8 6 0 2.466004 -1.090588 0.215861 9 6 0 1.110695 -1.371223 0.119108 10 1 0 0.759696 -2.394964 0.171942 11 1 0 3.179873 -1.897962 0.348626 12 1 0 3.948143 0.488396 0.209504 13 1 0 2.276317 2.283891 -0.118057 14 8 0 -0.289769 1.981291 -0.361237 15 1 0 0.210408 2.811019 -0.417725 16 8 0 -1.378661 -2.152394 -0.326424 17 1 0 -2.143106 1.303744 1.389007 18 1 0 -3.784511 1.072053 0.691009 19 1 0 -2.500321 1.798543 -0.315573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8684529 0.9336122 0.6394280 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8213381143 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.13D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000406 -0.000274 -0.000689 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001718 0.000287 -0.000090 Ang= 0.20 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) = -535.313206872 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003400455 0.007850036 0.002038876 2 8 -0.001289988 -0.001505551 -0.012240775 3 6 0.000591883 0.003416014 0.001036872 4 6 -0.000085186 0.002921070 0.000208510 5 6 0.000109753 -0.002299026 -0.001487690 6 6 0.000721004 0.000293954 0.000074002 7 6 -0.000946795 -0.000196156 -0.000015702 8 6 0.000471190 0.000030386 -0.000926839 9 6 0.000601069 0.001332485 0.000312865 10 1 0.000376033 -0.000352354 -0.000513402 11 1 0.000010408 0.000026488 -0.000300563 12 1 0.000062694 0.000091432 -0.000041198 13 1 -0.000081346 0.000102142 0.000378447 14 8 0.000749801 -0.001596208 0.000344598 15 1 -0.000032352 -0.000119527 0.000564813 16 8 -0.002527072 -0.003096403 -0.000180622 17 1 -0.005851885 -0.009965487 0.002360298 18 1 0.003949396 -0.000432783 0.004359640 19 1 -0.000229061 0.003499488 0.004027869 ------------------------------------------------------------------- Cartesian Forces: Max 0.012240775 RMS 0.002925890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012227964 RMS 0.002434919 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 6 5 7 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01130 0.00904 0.01275 0.01433 0.01845 Eigenvalues --- 0.01987 0.02087 0.02093 0.02140 0.02143 Eigenvalues --- 0.02197 0.02199 0.02222 0.02323 0.09621 Eigenvalues --- 0.10668 0.15710 0.15962 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16978 0.22000 Eigenvalues --- 0.22392 0.23984 0.24514 0.24666 0.24985 Eigenvalues --- 0.25505 0.29404 0.33455 0.34148 0.34866 Eigenvalues --- 0.35217 0.35317 0.35530 0.36308 0.39506 Eigenvalues --- 0.40484 0.41541 0.44040 0.45605 0.46612 Eigenvalues --- 0.47520 0.51600 0.53305 0.53970 0.97354 Eigenvalues --- 1.74379 RFO step: Lambda=-1.60663254D-02 EMin=-1.13007731D-02 Quartic linear search produced a step of 0.01023. Iteration 1 RMS(Cart)= 0.25696903 RMS(Int)= 0.05966965 Iteration 2 RMS(Cart)= 0.16462407 RMS(Int)= 0.01430257 Iteration 3 RMS(Cart)= 0.04731214 RMS(Int)= 0.00055583 Iteration 4 RMS(Cart)= 0.00086459 RMS(Int)= 0.00035611 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73453 -0.01223 0.00027 -0.02381 -0.02354 2.71099 R2 2.10198 -0.01165 0.00033 -0.01122 -0.01089 2.09109 R3 2.07862 -0.00489 0.00012 -0.01250 -0.01238 2.06624 R4 2.06806 -0.00503 0.00006 -0.02371 -0.02365 2.04440 R5 2.55549 -0.00042 0.00001 -0.00784 -0.00783 2.54767 R6 2.87111 0.00214 -0.00011 -0.02174 -0.02185 2.84926 R7 2.29656 0.00068 -0.00001 -0.00013 -0.00014 2.29643 R8 2.66312 0.00213 -0.00005 -0.00275 -0.00267 2.66046 R9 2.66881 0.00041 -0.00002 -0.00345 -0.00349 2.66532 R10 2.65132 -0.00001 -0.00001 -0.00126 -0.00110 2.65022 R11 2.58206 -0.00077 0.00000 0.00428 0.00428 2.58633 R12 2.62496 -0.00118 0.00002 0.00045 0.00050 2.62546 R13 2.05934 -0.00038 0.00001 -0.00108 -0.00108 2.05826 R14 2.63955 -0.00092 0.00002 0.00179 0.00168 2.64123 R15 2.05302 0.00006 0.00000 -0.00004 -0.00004 2.05298 R16 2.62187 0.00022 0.00000 0.00095 0.00079 2.62266 R17 2.05197 -0.00025 0.00001 -0.00058 -0.00058 2.05140 R18 2.04757 -0.00069 0.00002 0.00008 0.00010 2.04767 R19 1.83393 -0.00039 0.00001 -0.00104 -0.00103 1.83289 A1 1.94896 0.00008 -0.00004 -0.01919 -0.01937 1.92958 A2 1.82999 -0.00359 0.00016 -0.00006 0.00001 1.83000 A3 1.95643 -0.00160 0.00008 -0.00234 -0.00239 1.95403 A4 1.89863 0.00193 -0.00014 0.00169 0.00147 1.90011 A5 1.92443 -0.00001 0.00008 -0.00830 -0.00840 1.91604 A6 1.90187 0.00328 -0.00015 0.03038 0.03015 1.93203 A7 2.28287 -0.00279 -0.00006 -0.09292 -0.09299 2.18989 A8 2.21448 -0.00196 0.00005 -0.07022 -0.07065 2.14383 A9 2.01171 -0.00159 0.00004 0.03391 0.03347 2.04518 A10 2.05606 0.00357 -0.00010 0.03410 0.03352 2.08958 A11 2.29010 -0.00104 -0.00002 -0.04712 -0.04747 2.24263 A12 1.95863 0.00209 -0.00004 0.03232 0.03176 1.99040 A13 2.03408 -0.00106 0.00005 0.01355 0.01338 2.04745 A14 2.10402 0.00024 -0.00001 -0.00317 -0.00386 2.10016 A15 2.10445 0.00074 -0.00005 -0.01346 -0.01468 2.08977 A16 2.07422 -0.00100 0.00005 0.01416 0.01300 2.08722 A17 2.11618 0.00007 -0.00003 -0.00663 -0.00649 2.10969 A18 2.07010 0.00009 0.00001 0.00475 0.00456 2.07466 A19 2.09684 -0.00017 0.00001 0.00164 0.00145 2.09828 A20 2.08326 0.00021 0.00002 0.00642 0.00631 2.08957 A21 2.08976 -0.00012 -0.00001 -0.00289 -0.00295 2.08680 A22 2.11013 -0.00010 -0.00001 -0.00372 -0.00379 2.10634 A23 2.07994 0.00055 -0.00001 0.00140 0.00115 2.08109 A24 2.10846 -0.00042 0.00000 -0.00248 -0.00236 2.10610 A25 2.09478 -0.00013 0.00001 0.00108 0.00121 2.09599 A26 2.14876 -0.00002 -0.00003 -0.01237 -0.01252 2.13624 A27 2.03524 0.00004 0.00002 0.00740 0.00747 2.04270 A28 2.09919 -0.00002 0.00001 0.00497 0.00503 2.10422 A29 1.89706 -0.00062 0.00004 0.00172 0.00176 1.89882 D1 -0.82892 0.00191 0.00058 0.20394 0.20445 -0.62447 D2 -2.88199 0.00168 0.00068 0.21170 0.21237 -2.66962 D3 1.34044 0.00075 0.00072 0.17660 0.17740 1.51784 D4 -0.15229 -0.00217 0.00037 -0.05634 -0.05602 -0.20831 D5 2.94164 -0.00149 -0.00003 -0.11165 -0.11163 2.83002 D6 -0.32721 -0.00368 -0.00078 -0.49863 -0.49916 -0.82637 D7 2.84531 -0.00334 -0.00063 -0.44730 -0.44819 2.39713 D8 2.86311 -0.00425 -0.00037 -0.44199 -0.44210 2.42101 D9 -0.24755 -0.00390 -0.00022 -0.39066 -0.39113 -0.63868 D10 -3.12583 -0.00025 0.00008 0.00774 0.00665 -3.11918 D11 -0.01846 -0.00103 -0.00012 -0.07706 -0.07745 -0.09591 D12 -0.01625 -0.00056 -0.00008 -0.04517 -0.04553 -0.06178 D13 3.09112 -0.00134 -0.00028 -0.12997 -0.12963 2.96149 D14 3.13120 0.00034 -0.00006 0.00685 0.00560 3.13680 D15 -0.01015 0.00006 -0.00002 -0.00056 -0.00163 -0.01178 D16 0.01561 0.00064 0.00007 0.05125 0.05173 0.06734 D17 -3.12573 0.00036 0.00011 0.04384 0.04449 -3.08124 D18 0.00594 0.00016 0.00003 0.00997 0.00964 0.01558 D19 3.13570 -0.00003 -0.00005 -0.01373 -0.01400 3.12170 D20 -3.10202 0.00089 0.00023 0.09385 0.09415 -3.00787 D21 0.02775 0.00070 0.00015 0.07015 0.07051 0.09826 D22 -3.11140 0.00060 0.00014 0.06320 0.06329 -3.04811 D23 -0.00345 -0.00014 -0.00006 -0.02050 -0.02051 -0.02396 D24 0.00622 0.00022 0.00004 0.02244 0.02267 0.02889 D25 3.13812 0.00003 -0.00002 -0.00081 -0.00069 3.13743 D26 -3.12337 0.00041 0.00012 0.04648 0.04661 -3.07676 D27 0.00854 0.00022 0.00006 0.02323 0.02325 0.03179 D28 -0.00713 -0.00016 -0.00005 -0.01730 -0.01724 -0.02437 D29 3.13389 -0.00016 -0.00005 -0.01983 -0.01997 3.11392 D30 -3.13892 0.00004 0.00001 0.00622 0.00638 -3.13254 D31 0.00210 0.00003 0.00001 0.00368 0.00365 0.00575 D32 -0.00408 -0.00030 0.00000 -0.02055 -0.02076 -0.02484 D33 3.13726 0.00000 -0.00004 -0.01288 -0.01327 3.12398 D34 3.13808 -0.00029 -0.00001 -0.01804 -0.01804 3.12004 D35 -0.00377 0.00000 -0.00005 -0.01037 -0.01055 -0.01433 Item Value Threshold Converged? Maximum Force 0.012228 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 1.367299 0.001800 NO RMS Displacement 0.419472 0.001200 NO Predicted change in Energy=-1.473199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291902 0.556085 0.189301 2 8 0 0.008714 -0.214350 1.365863 3 6 0 0.917284 -0.607548 2.280985 4 6 0 2.404197 -0.507117 2.052194 5 6 0 3.145568 -0.901785 0.922302 6 6 0 4.539864 -0.752195 0.902475 7 6 0 5.216736 -0.231509 1.998366 8 6 0 4.506027 0.116987 3.150298 9 6 0 3.126845 -0.036845 3.168407 10 1 0 2.556376 0.211234 4.055635 11 1 0 5.022358 0.501098 4.024531 12 1 0 6.297605 -0.128555 1.961425 13 1 0 5.091773 -1.082720 0.023571 14 8 0 2.521867 -1.559950 -0.102861 15 1 0 3.189219 -1.829280 -0.753137 16 8 0 0.496856 -0.954705 3.367021 17 1 0 1.089172 1.296171 0.392047 18 1 0 -0.638096 1.088649 -0.027529 19 1 0 0.577384 -0.070220 -0.645352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434596 0.000000 3 C 2.473921 1.348166 0.000000 4 C 3.010409 2.509005 1.507761 0.000000 5 C 3.287261 3.241785 2.626375 1.407853 0.000000 6 C 4.501710 4.586429 3.878699 2.437825 1.402438 7 C 5.305375 5.246318 4.325109 2.826523 2.428358 8 C 5.169058 4.849724 3.762943 2.452147 2.802269 9 C 4.154941 3.606024 2.448546 1.410427 2.406960 10 H 4.493918 3.729152 2.550766 2.133766 3.376941 11 H 6.090093 5.719879 4.595725 3.429486 3.887704 12 H 6.299018 6.317611 5.411046 3.912822 3.407785 13 H 5.074633 5.328537 4.769493 3.416093 2.151318 14 O 3.087994 3.206826 3.027289 2.401368 1.368628 15 H 3.869444 4.148949 3.982489 3.199103 1.915528 16 O 3.524542 2.188845 1.215216 2.359460 3.604875 17 H 1.106559 2.096993 2.687336 2.781587 3.056296 18 H 1.093406 2.014376 3.259682 4.015877 4.379511 19 H 1.081852 2.095029 2.994612 3.287078 3.121635 6 7 8 9 10 6 C 0.000000 7 C 1.389333 0.000000 8 C 2.410256 1.397678 0.000000 9 C 2.764561 2.403026 1.387853 0.000000 10 H 3.847706 3.392034 2.151664 1.083583 0.000000 11 H 3.398644 2.163294 1.085552 2.148326 2.483155 12 H 2.144751 1.086390 2.164131 3.393956 4.300927 13 H 1.089184 2.154063 3.399825 3.852893 4.935594 14 O 2.394886 3.666364 4.163178 3.658830 4.520107 15 H 2.392782 3.772859 4.556176 4.312217 5.261984 16 O 4.739294 4.967242 4.155592 2.792625 2.464797 17 H 4.045197 4.685174 4.546793 3.692860 4.092878 18 H 5.573588 6.334519 6.124110 5.065128 5.258016 19 H 4.308376 5.342176 5.465916 4.587550 5.108317 11 12 13 14 15 11 H 0.000000 12 H 2.505818 0.000000 13 H 4.303600 2.473810 0.000000 14 O 5.247451 4.535015 2.616897 0.000000 15 H 5.622915 4.463560 2.186398 0.969926 0.000000 16 O 4.799151 6.025522 5.684039 4.062889 4.998940 17 H 5.412674 5.623217 4.670729 3.233416 3.935745 18 H 6.986068 7.317204 6.127712 4.123848 4.867151 19 H 6.472404 6.286463 4.674646 2.508905 3.150808 16 17 18 19 16 O 0.000000 17 H 3.777267 0.000000 18 H 4.121454 1.789571 0.000000 19 H 4.109494 1.790293 1.789435 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336508 0.998134 1.107481 2 8 0 -2.420332 -0.072448 0.156223 3 6 0 -1.375553 -0.777528 -0.322161 4 6 0 0.057727 -0.359179 -0.112314 5 6 0 0.635342 0.911674 -0.294915 6 6 0 2.006478 1.104987 -0.072541 7 6 0 2.822266 0.048354 0.312509 8 6 0 2.279562 -1.232533 0.447799 9 6 0 0.923238 -1.421369 0.222272 10 1 0 0.483024 -2.408022 0.305207 11 1 0 2.907892 -2.073932 0.722887 12 1 0 3.882375 0.221323 0.475275 13 1 0 2.431974 2.093692 -0.239084 14 8 0 -0.113434 1.928047 -0.823557 15 1 0 0.458161 2.700044 -0.957931 16 8 0 -1.620747 -1.844807 -0.848987 17 1 0 -1.539941 0.797625 1.848932 18 1 0 -3.303440 0.995821 1.617946 19 1 0 -2.159256 1.951875 0.628561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7972366 0.9251510 0.6990465 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 595.0818268867 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.29D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.020540 -0.008906 0.040806 Ang= -5.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.321085433 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006949585 0.010238682 0.011656130 2 8 -0.002728069 -0.002412869 -0.007905810 3 6 0.000326965 0.002015581 0.007820057 4 6 0.001911597 0.003388994 0.000946467 5 6 0.001941819 -0.008443824 0.000752188 6 6 -0.000419482 0.000626043 -0.000214651 7 6 -0.000293667 -0.000115265 0.001169277 8 6 0.001461744 0.000588933 -0.000740710 9 6 -0.002564742 0.001828187 -0.002796807 10 1 -0.000056561 0.000266210 0.000665144 11 1 0.000160470 -0.000131053 -0.000043075 12 1 0.000030655 0.000285545 0.000067415 13 1 -0.000004808 0.000457959 -0.000032534 14 8 -0.006472722 0.005302383 0.000009915 15 1 -0.000282924 0.000462053 -0.000029368 16 8 0.001604163 -0.003150268 -0.003616570 17 1 -0.004375094 -0.004706871 -0.002496455 18 1 0.001112885 -0.000999363 -0.001038067 19 1 0.001698185 -0.005501056 -0.004172545 ------------------------------------------------------------------- Cartesian Forces: Max 0.011656130 RMS 0.003609800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016924468 RMS 0.004273424 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.88D-03 DEPred=-1.47D-02 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0136D+00 Trust test= 5.35D-01 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.01007 0.01340 0.01497 0.01950 Eigenvalues --- 0.02084 0.02092 0.02138 0.02144 0.02197 Eigenvalues --- 0.02199 0.02223 0.02331 0.02591 0.09830 Eigenvalues --- 0.10813 0.15851 0.15987 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16108 0.17044 0.21998 Eigenvalues --- 0.22406 0.24155 0.24467 0.24776 0.24876 Eigenvalues --- 0.25587 0.29444 0.34120 0.34546 0.34868 Eigenvalues --- 0.35218 0.35318 0.35637 0.36843 0.40175 Eigenvalues --- 0.40935 0.43697 0.44166 0.45611 0.46641 Eigenvalues --- 0.47544 0.51676 0.53312 0.54212 0.97508 Eigenvalues --- 1.88553 RFO step: Lambda=-3.64524511D-03 EMin= 4.98243613D-03 Quartic linear search produced a step of 0.00861. Iteration 1 RMS(Cart)= 0.07371055 RMS(Int)= 0.00575088 Iteration 2 RMS(Cart)= 0.01189548 RMS(Int)= 0.00088700 Iteration 3 RMS(Cart)= 0.00008921 RMS(Int)= 0.00088327 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00088327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71099 -0.00270 -0.00020 -0.01034 -0.01054 2.70045 R2 2.09109 -0.00676 -0.00009 -0.01819 -0.01828 2.07281 R3 2.06624 -0.00123 -0.00011 -0.00461 -0.00472 2.06152 R4 2.04440 0.00685 -0.00020 0.00864 0.00843 2.05284 R5 2.54767 -0.00010 -0.00007 0.00401 0.00394 2.55161 R6 2.84926 -0.00418 -0.00019 -0.00499 -0.00518 2.84408 R7 2.29643 -0.00289 0.00000 -0.00314 -0.00314 2.29329 R8 2.66046 -0.00451 -0.00002 -0.00167 -0.00159 2.65886 R9 2.66532 -0.00260 -0.00003 -0.00545 -0.00548 2.65984 R10 2.65022 -0.00049 -0.00001 -0.00094 -0.00085 2.64938 R11 2.58633 0.00032 0.00004 -0.00205 -0.00201 2.58432 R12 2.62546 0.00160 0.00000 0.00156 0.00157 2.62703 R13 2.05826 -0.00011 -0.00001 -0.00050 -0.00051 2.05775 R14 2.64123 0.00060 0.00001 -0.00095 -0.00103 2.64019 R15 2.05298 0.00006 0.00000 0.00007 0.00007 2.05305 R16 2.62266 0.00160 0.00001 0.00249 0.00240 2.62506 R17 2.05140 -0.00001 0.00000 -0.00010 -0.00011 2.05129 R18 2.04767 0.00063 0.00000 0.00225 0.00225 2.04992 R19 1.83289 -0.00030 -0.00001 -0.00011 -0.00012 1.83278 A1 1.92958 0.00237 -0.00017 0.01091 0.01071 1.94030 A2 1.83000 0.00188 0.00000 0.00860 0.00856 1.83856 A3 1.95403 -0.00406 -0.00002 -0.02026 -0.02028 1.93376 A4 1.90011 0.00038 0.00001 0.00300 0.00293 1.90304 A5 1.91604 -0.00016 -0.00007 0.00098 0.00091 1.91695 A6 1.93203 -0.00022 0.00026 -0.00240 -0.00215 1.92988 A7 2.18989 -0.01686 -0.00080 -0.02971 -0.03051 2.15938 A8 2.14383 -0.01692 -0.00061 -0.00986 -0.01499 2.12884 A9 2.04518 0.00959 0.00029 0.01905 0.01480 2.05998 A10 2.08958 0.00772 0.00029 0.00661 0.00239 2.09197 A11 2.24263 -0.01463 -0.00041 -0.01422 -0.01473 2.22791 A12 1.99040 0.01045 0.00027 0.00739 0.00754 1.99793 A13 2.04745 0.00423 0.00012 0.00698 0.00730 2.05476 A14 2.10016 -0.00025 -0.00003 -0.00119 -0.00164 2.09852 A15 2.08977 -0.00804 -0.00013 -0.00806 -0.00911 2.08066 A16 2.08722 0.00863 0.00011 0.01659 0.01583 2.10304 A17 2.10969 -0.00161 -0.00006 -0.00368 -0.00354 2.10615 A18 2.07466 0.00089 0.00004 0.00296 0.00285 2.07751 A19 2.09828 0.00074 0.00001 0.00116 0.00103 2.09931 A20 2.08957 0.00066 0.00005 0.00327 0.00331 2.09287 A21 2.08680 -0.00016 -0.00003 -0.00037 -0.00045 2.08635 A22 2.10634 -0.00048 -0.00003 -0.00240 -0.00249 2.10384 A23 2.08109 -0.00015 0.00001 0.00021 0.00014 2.08123 A24 2.10610 -0.00010 -0.00002 -0.00164 -0.00162 2.10448 A25 2.09599 0.00025 0.00001 0.00144 0.00149 2.09748 A26 2.13624 -0.00283 -0.00011 -0.00503 -0.00513 2.13111 A27 2.04270 0.00176 0.00006 0.00416 0.00419 2.04690 A28 2.10422 0.00107 0.00004 0.00094 0.00095 2.10517 A29 1.89882 0.00006 0.00002 -0.00036 -0.00035 1.89847 D1 -0.62447 0.00113 0.00176 0.11451 0.11635 -0.50812 D2 -2.66962 -0.00153 0.00183 0.10084 0.10260 -2.56702 D3 1.51784 -0.00023 0.00153 0.10935 0.11086 1.62870 D4 -0.20831 -0.00022 -0.00048 -0.06719 -0.06796 -0.27627 D5 2.83002 0.00468 -0.00096 0.11044 0.10977 2.93979 D6 -0.82637 0.00423 -0.00430 -0.04481 -0.04942 -0.87580 D7 2.39713 0.00311 -0.00386 -0.04748 -0.05159 2.34553 D8 2.42101 -0.00085 -0.00381 -0.22745 -0.23100 2.19000 D9 -0.63868 -0.00197 -0.00337 -0.23013 -0.23318 -0.87185 D10 -3.11918 -0.00088 0.00006 -0.00175 -0.00155 -3.12074 D11 -0.09591 0.00302 -0.00067 0.07102 0.06996 -0.02595 D12 -0.06178 0.00049 -0.00039 0.00098 0.00065 -0.06114 D13 2.96149 0.00438 -0.00112 0.07375 0.07216 3.03365 D14 3.13680 -0.00066 0.00005 -0.00794 -0.00804 3.12876 D15 -0.01178 -0.00022 -0.00001 0.00435 0.00427 -0.00751 D16 0.06734 -0.00065 0.00045 -0.00922 -0.00886 0.05848 D17 -3.08124 -0.00021 0.00038 0.00307 0.00345 -3.07779 D18 0.01558 -0.00005 0.00008 0.00979 0.00989 0.02547 D19 3.12170 0.00077 -0.00012 0.02382 0.02381 -3.13767 D20 -3.00787 -0.00281 0.00081 -0.06121 -0.06084 -3.06871 D21 0.09826 -0.00200 0.00061 -0.04718 -0.04692 0.05134 D22 -3.04811 -0.00203 0.00054 -0.04134 -0.04089 -3.08901 D23 -0.02396 0.00125 -0.00018 0.02969 0.02961 0.00565 D24 0.02889 -0.00055 0.00020 -0.01301 -0.01290 0.01599 D25 3.13743 0.00025 -0.00001 0.00394 0.00395 3.14138 D26 -3.07676 -0.00138 0.00040 -0.02726 -0.02703 -3.10378 D27 0.03179 -0.00058 0.00020 -0.01032 -0.01018 0.02160 D28 -0.02437 0.00047 -0.00015 0.00496 0.00485 -0.01952 D29 3.11392 0.00039 -0.00017 0.00548 0.00535 3.11927 D30 -3.13254 -0.00034 0.00005 -0.01223 -0.01220 3.13845 D31 0.00575 -0.00042 0.00003 -0.01171 -0.01171 -0.00595 D32 -0.02484 0.00025 -0.00018 0.00641 0.00627 -0.01857 D33 3.12398 -0.00021 -0.00011 -0.00632 -0.00646 3.11752 D34 3.12004 0.00033 -0.00016 0.00590 0.00579 3.12582 D35 -0.01433 -0.00013 -0.00009 -0.00683 -0.00694 -0.02127 Item Value Threshold Converged? Maximum Force 0.016924 0.000450 NO RMS Force 0.004273 0.000300 NO Maximum Displacement 0.410027 0.001800 NO RMS Displacement 0.081585 0.001200 NO Predicted change in Energy=-2.212931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344321 0.595064 0.232588 2 8 0 0.017089 -0.246648 1.340076 3 6 0 0.910870 -0.639643 2.272758 4 6 0 2.395194 -0.521399 2.053926 5 6 0 3.137397 -0.958332 0.941317 6 6 0 4.528869 -0.789717 0.910522 7 6 0 5.197990 -0.218259 1.986750 8 6 0 4.484058 0.176523 3.120956 9 6 0 3.104938 0.012045 3.146094 10 1 0 2.531277 0.290226 4.023740 11 1 0 4.998154 0.604837 3.975679 12 1 0 6.276707 -0.096554 1.943331 13 1 0 5.083465 -1.131773 0.038082 14 8 0 2.492951 -1.597383 -0.081687 15 1 0 3.149287 -1.872322 -0.740677 16 8 0 0.488883 -1.171682 3.278531 17 1 0 1.174350 1.268622 0.478610 18 1 0 -0.552022 1.188275 0.046172 19 1 0 0.597874 0.001566 -0.641225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429017 0.000000 3 C 2.451076 1.350254 0.000000 4 C 2.961392 2.498090 1.505020 0.000000 5 C 3.273623 3.225186 2.613756 1.407009 0.000000 6 C 4.459558 4.564603 3.868866 2.435556 1.401989 7 C 5.224623 5.221181 4.317263 2.819942 2.426248 8 C 5.065104 4.827466 3.762079 2.447245 2.802182 9 C 4.055790 3.586563 2.449764 1.407527 2.409093 10 H 4.387315 3.716373 2.560529 2.134812 3.380475 11 H 5.972352 5.699337 4.599409 3.425923 3.887579 12 H 6.212743 6.290411 5.403302 3.906260 3.406165 13 H 5.047701 5.305356 4.758836 3.415112 2.152463 14 O 3.085807 3.158447 2.993937 2.393353 1.367565 15 H 3.860450 4.096708 3.951050 3.194284 1.914320 16 O 3.524210 2.199064 1.213556 2.357233 3.538745 17 H 1.096884 2.092229 2.632463 2.678853 3.004493 18 H 1.090908 2.014219 3.230947 3.954762 4.361309 19 H 1.086314 2.079538 3.000068 3.281415 3.142454 6 7 8 9 10 6 C 0.000000 7 C 1.390163 0.000000 8 C 2.412809 1.397131 0.000000 9 C 2.769148 2.403744 1.389121 0.000000 10 H 3.853410 3.394001 2.154368 1.084773 0.000000 11 H 3.400029 2.161773 1.085494 2.150321 2.487323 12 H 2.145252 1.086429 2.162165 3.393899 4.301853 13 H 1.088913 2.155211 3.402212 3.857801 4.941783 14 O 2.404530 3.673915 4.167514 3.658327 4.518746 15 H 2.408679 3.791037 4.570732 4.319698 5.268606 16 O 4.698388 4.975279 4.219469 2.874456 2.619902 17 H 3.959306 4.546975 4.373654 3.524433 3.920007 18 H 5.520417 6.229512 5.986656 4.936232 5.112169 19 H 4.299624 5.302418 5.411751 4.541945 5.057990 11 12 13 14 15 11 H 0.000000 12 H 2.501417 0.000000 13 H 4.304390 2.474971 0.000000 14 O 5.252431 4.546427 2.634749 0.000000 15 H 5.639028 4.487539 2.212673 0.969864 0.000000 16 O 4.896485 6.036354 5.622481 3.935553 4.870593 17 H 5.224135 5.481164 4.608378 3.204158 3.905453 18 H 6.825385 7.202884 6.094375 4.128935 4.866834 19 H 6.406419 6.240088 4.676157 2.541857 3.167184 16 17 18 19 16 O 0.000000 17 H 3.776838 0.000000 18 H 4.135338 1.781522 0.000000 19 H 4.093028 1.786557 1.789708 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251469 0.939090 1.212780 2 8 0 -2.405789 -0.054436 0.197308 3 6 0 -1.382029 -0.775758 -0.307464 4 6 0 0.053457 -0.370271 -0.107346 5 6 0 0.630368 0.891862 -0.339443 6 6 0 2.000824 1.092423 -0.122191 7 6 0 2.813538 0.044585 0.295041 8 6 0 2.268159 -1.227885 0.483077 9 6 0 0.909058 -1.421830 0.271206 10 1 0 0.466322 -2.405104 0.389058 11 1 0 2.896734 -2.058431 0.788667 12 1 0 3.873212 0.220603 0.457636 13 1 0 2.426095 2.078134 -0.304540 14 8 0 -0.149521 1.902032 -0.830933 15 1 0 0.406762 2.682928 -0.977176 16 8 0 -1.647978 -1.732950 -1.004438 17 1 0 -1.401274 0.708723 1.866428 18 1 0 -3.171280 0.899007 1.797948 19 1 0 -2.121711 1.923674 0.772513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8030894 0.9212348 0.7173277 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.4879809627 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.22D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008254 -0.005162 0.001816 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.322401159 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003538884 0.005163247 0.005546237 2 8 -0.000509504 0.001478157 0.000118436 3 6 -0.001205000 -0.021251604 -0.003821421 4 6 0.002998362 0.010021991 0.003821227 5 6 -0.000119235 -0.001929487 -0.000701683 6 6 -0.001106713 -0.000741549 0.000290428 7 6 -0.000012274 0.000422403 0.001082691 8 6 0.001376816 0.000456791 -0.000176382 9 6 -0.001212960 -0.000437611 -0.001896186 10 1 0.000368295 0.000674596 0.000428173 11 1 0.000122867 -0.000037299 0.000020474 12 1 0.000016335 0.000005998 0.000067197 13 1 0.000000704 -0.000012047 0.000034253 14 8 -0.004380966 0.002852786 0.000228316 15 1 -0.000262952 -0.000010809 -0.000095705 16 8 0.000353270 0.006670194 0.000755412 17 1 -0.000469990 -0.000953734 -0.001184077 18 1 -0.000426579 0.000357327 -0.001716071 19 1 0.000930639 -0.002729350 -0.002801319 ------------------------------------------------------------------- Cartesian Forces: Max 0.021251604 RMS 0.003685793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013293732 RMS 0.003254318 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-03 DEPred=-2.21D-03 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 1.4270D+00 1.3082D+00 Trust test= 5.95D-01 RLast= 4.36D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01070 0.01397 0.01569 0.01928 Eigenvalues --- 0.02083 0.02094 0.02136 0.02143 0.02197 Eigenvalues --- 0.02198 0.02223 0.02328 0.05037 0.09878 Eigenvalues --- 0.10439 0.15518 0.15891 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16016 0.17086 0.21999 Eigenvalues --- 0.22410 0.24161 0.24333 0.24536 0.24973 Eigenvalues --- 0.25733 0.29619 0.32337 0.34157 0.34867 Eigenvalues --- 0.35218 0.35314 0.35434 0.36452 0.39737 Eigenvalues --- 0.40854 0.42457 0.44089 0.45588 0.46611 Eigenvalues --- 0.47539 0.51268 0.53312 0.53975 0.97232 Eigenvalues --- 1.50046 RFO step: Lambda=-3.92871688D-03 EMin= 5.31811692D-03 Quartic linear search produced a step of -0.21919. Iteration 1 RMS(Cart)= 0.08189475 RMS(Int)= 0.00348220 Iteration 2 RMS(Cart)= 0.00462627 RMS(Int)= 0.00093330 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00093323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70045 0.00201 0.00231 -0.02778 -0.02547 2.67498 R2 2.07281 -0.00121 0.00401 -0.05034 -0.04634 2.02647 R3 2.06152 0.00084 0.00103 -0.01173 -0.01069 2.05082 R4 2.05284 0.00396 -0.00185 0.01629 0.01445 2.06728 R5 2.55161 -0.00104 -0.00086 0.00655 0.00568 2.55729 R6 2.84408 -0.00174 0.00114 0.00443 0.00556 2.84964 R7 2.29329 -0.00242 0.00069 -0.00567 -0.00498 2.28831 R8 2.65886 -0.00435 0.00035 -0.00373 -0.00317 2.65569 R9 2.65984 -0.00122 0.00120 -0.00762 -0.00646 2.65338 R10 2.64938 -0.00095 0.00019 -0.00195 -0.00152 2.64786 R11 2.58432 0.00076 0.00044 -0.00426 -0.00382 2.58050 R12 2.62703 0.00163 -0.00034 0.00248 0.00218 2.62921 R13 2.05775 -0.00002 0.00011 -0.00113 -0.00102 2.05673 R14 2.64019 0.00034 0.00023 -0.00327 -0.00325 2.63695 R15 2.05305 0.00002 -0.00002 0.00025 0.00023 2.05329 R16 2.62506 0.00133 -0.00053 0.00506 0.00428 2.62934 R17 2.05129 0.00006 0.00002 -0.00033 -0.00031 2.05098 R18 2.04992 0.00032 -0.00049 0.00252 0.00202 2.05195 R19 1.83278 -0.00011 0.00003 -0.00047 -0.00045 1.83233 A1 1.94030 0.00124 -0.00235 0.02821 0.02577 1.96606 A2 1.83856 0.00224 -0.00188 0.00450 0.00238 1.84094 A3 1.93376 -0.00206 0.00444 -0.04234 -0.03796 1.89579 A4 1.90304 0.00009 -0.00064 0.01757 0.01666 1.91970 A5 1.91695 -0.00058 -0.00020 -0.00318 -0.00332 1.91363 A6 1.92988 -0.00081 0.00047 -0.00351 -0.00327 1.92661 A7 2.15938 -0.01007 0.00669 -0.02980 -0.02311 2.13627 A8 2.12884 -0.01256 0.00328 -0.02200 -0.02309 2.10575 A9 2.05998 0.00600 -0.00324 0.01876 0.01110 2.07108 A10 2.09197 0.00696 -0.00052 0.01312 0.00822 2.10019 A11 2.22791 -0.01329 0.00323 -0.03122 -0.02824 2.19966 A12 1.99793 0.01021 -0.00165 0.02342 0.02151 2.01945 A13 2.05476 0.00309 -0.00160 0.00893 0.00771 2.06246 A14 2.09852 -0.00010 0.00036 -0.00185 -0.00246 2.09606 A15 2.08066 -0.00588 0.00200 -0.01744 -0.01743 2.06323 A16 2.10304 0.00603 -0.00347 0.02454 0.01896 2.12200 A17 2.10615 -0.00089 0.00077 -0.00276 -0.00159 2.10457 A18 2.07751 0.00044 -0.00062 0.00276 0.00171 2.07923 A19 2.09931 0.00045 -0.00023 0.00067 0.00002 2.09933 A20 2.09287 0.00036 -0.00072 0.00302 0.00225 2.09512 A21 2.08635 -0.00012 0.00010 0.00015 0.00007 2.08643 A22 2.10384 -0.00024 0.00055 -0.00267 -0.00231 2.10154 A23 2.08123 -0.00047 -0.00003 -0.00015 -0.00039 2.08083 A24 2.10448 0.00013 0.00036 -0.00219 -0.00173 2.10275 A25 2.09748 0.00034 -0.00033 0.00232 0.00210 2.09958 A26 2.13111 -0.00194 0.00112 -0.00534 -0.00426 2.12685 A27 2.04690 0.00169 -0.00092 0.00721 0.00631 2.05321 A28 2.10517 0.00025 -0.00021 -0.00192 -0.00211 2.10306 A29 1.89847 0.00046 0.00008 -0.00249 -0.00242 1.89605 D1 -0.50812 0.00088 -0.02550 0.09432 0.06909 -0.43903 D2 -2.56702 -0.00118 -0.02249 0.05622 0.03370 -2.53332 D3 1.62870 -0.00044 -0.02430 0.08025 0.05571 1.68441 D4 -0.27627 0.00421 0.01490 0.08628 0.10119 -0.17508 D5 2.93979 -0.00232 -0.02406 -0.06789 -0.09196 2.84783 D6 -0.87580 -0.00154 0.01083 -0.16193 -0.15097 -1.02676 D7 2.34553 -0.00186 0.01131 -0.17992 -0.16828 2.17726 D8 2.19000 0.00504 0.05063 -0.00481 0.04549 2.23550 D9 -0.87185 0.00473 0.05111 -0.02280 0.02818 -0.84367 D10 -3.12074 0.00028 0.00034 0.00823 0.00907 -3.11166 D11 -0.02595 0.00158 -0.01533 0.13691 0.12087 0.09492 D12 -0.06114 0.00085 -0.00014 0.02722 0.02726 -0.03388 D13 3.03365 0.00215 -0.01582 0.15590 0.13906 -3.11048 D14 3.12876 -0.00116 0.00176 -0.01580 -0.01409 3.11467 D15 -0.00751 -0.00086 -0.00094 -0.00637 -0.00723 -0.01473 D16 0.05848 -0.00059 0.00194 -0.02982 -0.02814 0.03034 D17 -3.07779 -0.00029 -0.00076 -0.02040 -0.02127 -3.09906 D18 0.02547 -0.00059 -0.00217 -0.00140 -0.00345 0.02203 D19 -3.13767 -0.00005 -0.00522 0.03452 0.02956 -3.10812 D20 -3.06871 -0.00158 0.01334 -0.13060 -0.11809 3.09639 D21 0.05134 -0.00104 0.01028 -0.09469 -0.08509 -0.03375 D22 -3.08901 -0.00063 0.00896 -0.07658 -0.06766 3.12652 D23 0.00565 0.00051 -0.00649 0.05172 0.04528 0.05093 D24 0.01599 -0.00016 0.00283 -0.02380 -0.02116 -0.00517 D25 3.14138 0.00023 -0.00086 0.01130 0.01043 -3.13138 D26 -3.10378 -0.00071 0.00592 -0.06019 -0.05456 3.12484 D27 0.02160 -0.00032 0.00223 -0.02509 -0.02297 -0.00137 D28 -0.01952 0.00049 -0.00106 0.02156 0.02056 0.00104 D29 3.11927 0.00023 -0.00117 0.01746 0.01639 3.13565 D30 3.13845 0.00010 0.00267 -0.01392 -0.01133 3.12712 D31 -0.00595 -0.00016 0.00257 -0.01802 -0.01550 -0.02145 D32 -0.01857 -0.00002 -0.00137 0.00577 0.00451 -0.01406 D33 3.11752 -0.00032 0.00142 -0.00393 -0.00252 3.11500 D34 3.12582 0.00024 -0.00127 0.00986 0.00868 3.13450 D35 -0.02127 -0.00006 0.00152 0.00016 0.00165 -0.01962 Item Value Threshold Converged? Maximum Force 0.013294 0.000450 NO RMS Force 0.003254 0.000300 NO Maximum Displacement 0.271115 0.001800 NO RMS Displacement 0.082802 0.001200 NO Predicted change in Energy=-2.442168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421605 0.610884 0.292738 2 8 0 0.023220 -0.258388 1.336487 3 6 0 0.898465 -0.751752 2.243046 4 6 0 2.383954 -0.576558 2.051779 5 6 0 3.135146 -1.029394 0.953778 6 6 0 4.521556 -0.829190 0.920436 7 6 0 5.172497 -0.206079 1.980518 8 6 0 4.444141 0.231571 3.087377 9 6 0 3.066912 0.035518 3.115001 10 1 0 2.483333 0.345632 3.976583 11 1 0 4.945403 0.713547 3.920670 12 1 0 6.246845 -0.050863 1.932746 13 1 0 5.083551 -1.158086 0.048343 14 8 0 2.468240 -1.591289 -0.097041 15 1 0 3.113758 -1.839447 -0.776672 16 8 0 0.465788 -1.225423 3.270058 17 1 0 1.312982 1.158292 0.528863 18 1 0 -0.408554 1.295896 0.153594 19 1 0 0.582809 0.018574 -0.612761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415541 0.000000 3 C 2.426494 1.353260 0.000000 4 C 2.890511 2.487155 1.507963 0.000000 5 C 3.238949 3.228777 2.596544 1.405331 0.000000 6 C 4.390605 4.553454 3.857731 2.431687 1.401187 7 C 5.107544 5.189660 4.316716 2.813949 2.425457 8 C 4.912706 4.780191 3.775135 2.443340 2.802810 9 C 3.910737 3.537451 2.466225 1.404106 2.410307 10 H 4.229869 3.658840 2.592529 2.136629 3.384215 11 H 5.799757 5.643629 4.619441 3.423178 3.888100 12 H 6.087771 6.255566 5.403027 3.900315 3.405667 13 H 4.992266 5.298653 4.743077 3.411708 2.152360 14 O 3.031536 3.132052 2.940243 2.377858 1.365544 15 H 3.794134 4.064064 3.899911 3.182395 1.910786 16 O 3.498343 2.206744 1.210919 2.363174 3.539640 17 H 1.072364 2.079117 2.599715 2.544791 2.878681 18 H 1.085250 2.000365 3.204211 3.860996 4.313360 19 H 1.093959 2.046806 2.974672 3.270791 3.172807 6 7 8 9 10 6 C 0.000000 7 C 1.391318 0.000000 8 C 2.413885 1.395413 0.000000 9 C 2.771250 2.403936 1.391388 0.000000 10 H 3.856760 3.394152 2.156031 1.085845 0.000000 11 H 3.400160 2.159045 1.085330 2.153498 2.490036 12 H 2.146436 1.086553 2.159324 3.393694 4.300989 13 H 1.088373 2.155813 3.402311 3.859523 4.945035 14 O 2.414986 3.680769 4.167436 3.649949 4.510688 15 H 2.425426 3.808989 4.581475 4.320048 5.269293 16 O 4.703932 4.985488 4.240696 2.894800 2.652900 17 H 3.794517 4.343348 4.148369 3.320392 3.730538 18 H 5.423101 6.061494 5.769620 4.736808 4.886845 19 H 4.310814 5.276438 5.352221 4.479650 4.978055 11 12 13 14 15 11 H 0.000000 12 H 2.495980 0.000000 13 H 4.303140 2.475919 0.000000 14 O 5.252676 4.557500 2.654930 0.000000 15 H 5.651348 4.511787 2.241648 0.969626 0.000000 16 O 4.924414 6.048853 5.630961 3.934594 4.874915 17 H 4.989653 5.270289 4.451258 3.047388 3.732782 18 H 6.572279 7.019507 6.016338 4.083455 4.806502 19 H 6.329866 6.210131 4.698751 2.532287 3.144012 16 17 18 19 16 O 0.000000 17 H 3.730146 0.000000 18 H 4.102909 1.767328 0.000000 19 H 4.078909 1.770710 1.789316 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123985 0.903785 1.281760 2 8 0 -2.389440 -0.017549 0.240399 3 6 0 -1.407755 -0.708905 -0.383808 4 6 0 0.041964 -0.365087 -0.151307 5 6 0 0.645956 0.879851 -0.396824 6 6 0 2.017558 1.052601 -0.168374 7 6 0 2.800082 -0.008016 0.277175 8 6 0 2.219816 -1.256139 0.506645 9 6 0 0.856607 -1.422858 0.283427 10 1 0 0.388332 -2.391264 0.431637 11 1 0 2.824567 -2.089824 0.848970 12 1 0 3.860167 0.147272 0.458011 13 1 0 2.463024 2.031777 -0.333699 14 8 0 -0.151017 1.918934 -0.783931 15 1 0 0.402032 2.706732 -0.900915 16 8 0 -1.708000 -1.685883 -1.033188 17 1 0 -1.207963 0.691532 1.797333 18 1 0 -2.962755 0.818113 1.965055 19 1 0 -2.081202 1.910250 0.855211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8027951 0.9307356 0.7319726 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.7225647863 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.24D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.007621 -0.006389 0.008914 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.322587821 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007332772 -0.009971452 -0.012310541 2 8 -0.000177079 -0.007463409 0.008809408 3 6 0.000081557 0.005672035 0.005704162 4 6 0.001847085 0.001043603 0.000854880 5 6 -0.000843492 0.008397255 -0.001659846 6 6 -0.001097764 -0.001883154 -0.000925420 7 6 0.000212172 0.000732936 0.000007768 8 6 0.000004407 -0.000080679 0.000176789 9 6 -0.000879927 -0.002557458 0.001649715 10 1 0.000457326 0.000208190 -0.000113520 11 1 -0.000177635 0.000286345 0.000115649 12 1 0.000014682 -0.000553178 0.000070948 13 1 0.000394223 -0.000734377 0.000022337 14 8 -0.001145304 -0.003226517 0.000431389 15 1 -0.000335965 -0.000950599 -0.000605384 16 8 -0.000563980 -0.003938650 -0.002309469 17 1 0.012063454 0.007679757 0.004112365 18 1 -0.002929697 0.003943907 -0.002331255 19 1 0.000408711 0.003395447 -0.001699976 ------------------------------------------------------------------- Cartesian Forces: Max 0.012310541 RMS 0.003972959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014853725 RMS 0.002931752 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.87D-04 DEPred=-2.44D-03 R= 7.64D-02 Trust test= 7.64D-02 RLast= 4.01D-01 DXMaxT set to 6.54D-01 ITU= -1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00622 0.01078 0.01438 0.01861 0.02066 Eigenvalues --- 0.02081 0.02134 0.02142 0.02196 0.02197 Eigenvalues --- 0.02223 0.02324 0.02475 0.06278 0.09978 Eigenvalues --- 0.10478 0.15769 0.15900 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16094 0.17171 0.21994 Eigenvalues --- 0.22482 0.23771 0.24214 0.24520 0.24963 Eigenvalues --- 0.26239 0.29311 0.33581 0.34214 0.34868 Eigenvalues --- 0.35218 0.35318 0.35599 0.36696 0.40182 Eigenvalues --- 0.40977 0.43467 0.45152 0.45571 0.46640 Eigenvalues --- 0.47543 0.51175 0.53318 0.54075 0.96889 Eigenvalues --- 1.33418 RFO step: Lambda=-8.85435896D-04 EMin= 6.21978583D-03 Quartic linear search produced a step of -0.47514. Iteration 1 RMS(Cart)= 0.04801199 RMS(Int)= 0.00090914 Iteration 2 RMS(Cart)= 0.00147648 RMS(Int)= 0.00035398 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00035398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67498 0.01273 0.01210 0.01152 0.02362 2.69861 R2 2.02647 0.01485 0.02202 0.00838 0.03040 2.05687 R3 2.05082 0.00503 0.00508 0.00596 0.01104 2.06186 R4 2.06728 -0.00038 -0.00686 0.00458 -0.00228 2.06500 R5 2.55729 0.00009 -0.00270 0.00324 0.00054 2.55783 R6 2.84964 -0.00144 -0.00264 0.00607 0.00343 2.85307 R7 2.28831 -0.00022 0.00237 -0.00192 0.00045 2.28876 R8 2.65569 -0.00146 0.00151 -0.00214 -0.00059 2.65511 R9 2.65338 -0.00076 0.00307 -0.00185 0.00125 2.65462 R10 2.64786 -0.00134 0.00072 -0.00269 -0.00194 2.64592 R11 2.58050 0.00258 0.00181 -0.00008 0.00173 2.58223 R12 2.62921 0.00118 -0.00104 0.00179 0.00073 2.62994 R13 2.05673 0.00041 0.00048 0.00021 0.00069 2.05742 R14 2.63695 0.00149 0.00154 -0.00019 0.00130 2.63824 R15 2.05329 -0.00007 -0.00011 0.00000 -0.00011 2.05318 R16 2.62934 0.00038 -0.00203 0.00235 0.00029 2.62963 R17 2.05098 0.00013 0.00015 0.00012 0.00026 2.05124 R18 2.05195 -0.00028 -0.00096 -0.00016 -0.00112 2.05083 R19 1.83233 0.00044 0.00021 0.00052 0.00073 1.83306 A1 1.96606 -0.00270 -0.01224 0.00226 -0.00995 1.95612 A2 1.84094 0.00226 -0.00113 0.00420 0.00315 1.84409 A3 1.89579 0.00592 0.01804 0.00351 0.02155 1.91734 A4 1.91970 -0.00133 -0.00791 0.00028 -0.00753 1.91217 A5 1.91363 -0.00132 0.00158 0.00042 0.00196 1.91559 A6 1.92661 -0.00270 0.00155 -0.01091 -0.00931 1.91730 A7 2.13627 0.00063 0.01098 0.00616 0.01714 2.15341 A8 2.10575 -0.00473 0.01097 -0.00411 0.00861 2.11437 A9 2.07108 0.00187 -0.00528 -0.00560 -0.00913 2.06195 A10 2.10019 0.00347 -0.00391 0.00802 0.00587 2.10606 A11 2.19966 -0.00745 0.01342 -0.02179 -0.00855 2.19111 A12 2.01945 0.00532 -0.01022 0.01752 0.00709 2.02654 A13 2.06246 0.00209 -0.00366 0.00303 -0.00061 2.06185 A14 2.09606 0.00051 0.00117 0.00195 0.00300 2.09907 A15 2.06323 -0.00194 0.00828 -0.00694 0.00103 2.06426 A16 2.12200 0.00158 -0.00901 0.00698 -0.00236 2.11964 A17 2.10457 -0.00129 0.00075 -0.00301 -0.00217 2.10240 A18 2.07923 0.00074 -0.00081 0.00231 0.00150 2.08073 A19 2.09933 0.00056 -0.00001 0.00071 0.00071 2.10004 A20 2.09512 0.00046 -0.00107 0.00156 0.00046 2.09558 A21 2.08643 -0.00042 -0.00003 -0.00104 -0.00106 2.08537 A22 2.10154 -0.00003 0.00110 -0.00043 0.00068 2.10222 A23 2.08083 0.00010 0.00019 0.00050 0.00066 2.08149 A24 2.10275 0.00019 0.00082 -0.00058 0.00023 2.10299 A25 2.09958 -0.00029 -0.00100 0.00002 -0.00098 2.09860 A26 2.12685 -0.00186 0.00202 -0.00368 -0.00160 2.12525 A27 2.05321 0.00135 -0.00300 0.00612 0.00307 2.05628 A28 2.10306 0.00052 0.00100 -0.00235 -0.00140 2.10166 A29 1.89605 0.00170 0.00115 0.00461 0.00575 1.90181 D1 -0.43903 -0.00101 -0.03283 0.02378 -0.00916 -0.44819 D2 -2.53332 0.00067 -0.01601 0.01948 0.00352 -2.52980 D3 1.68441 -0.00031 -0.02647 0.02824 0.00184 1.68625 D4 -0.17508 -0.00175 -0.04808 0.01311 -0.03477 -0.20984 D5 2.84783 0.00429 0.04369 -0.00262 0.04088 2.88871 D6 -1.02676 0.00347 0.07173 -0.01097 0.06089 -0.96588 D7 2.17726 0.00406 0.07996 0.01272 0.09268 2.26994 D8 2.23550 -0.00254 -0.02162 0.00597 -0.01565 2.21984 D9 -0.84367 -0.00196 -0.01339 0.02965 0.01614 -0.82753 D10 -3.11166 0.00089 -0.00431 0.04181 0.03717 -3.07449 D11 0.09492 -0.00170 -0.05743 0.00732 -0.04994 0.04499 D12 -0.03388 0.00039 -0.01295 0.01804 0.00503 -0.02884 D13 -3.11048 -0.00221 -0.06607 -0.01645 -0.08207 3.09063 D14 3.11467 -0.00066 0.00670 -0.02262 -0.01604 3.09862 D15 -0.01473 -0.00080 0.00343 -0.03087 -0.02761 -0.04234 D16 0.03034 0.00025 0.01337 0.00010 0.01361 0.04395 D17 -3.09906 0.00011 0.01011 -0.00815 0.00205 -3.09701 D18 0.02203 -0.00084 0.00164 -0.02207 -0.02054 0.00149 D19 -3.10812 -0.00126 -0.01404 -0.02325 -0.03744 3.13763 D20 3.09639 0.00171 0.05611 0.01307 0.06952 -3.11727 D21 -0.03375 0.00129 0.04043 0.01189 0.05262 0.01887 D22 3.12652 0.00179 0.03215 0.02717 0.05928 -3.09739 D23 0.05093 -0.00081 -0.02151 -0.00765 -0.02912 0.02182 D24 -0.00517 0.00053 0.01005 0.00734 0.01748 0.01231 D25 -3.13138 -0.00008 -0.00496 0.00117 -0.00377 -3.13514 D26 3.12484 0.00096 0.02592 0.00854 0.03458 -3.12377 D27 -0.00137 0.00034 0.01091 0.00237 0.01333 0.01196 D28 0.00104 0.00016 -0.00977 0.01083 0.00104 0.00208 D29 3.13565 -0.00020 -0.00779 0.00010 -0.00775 3.12790 D30 3.12712 0.00077 0.00538 0.01704 0.02247 -3.13359 D31 -0.02145 0.00041 0.00736 0.00631 0.01369 -0.00777 D32 -0.01406 -0.00052 -0.00214 -0.01458 -0.01679 -0.03085 D33 3.11500 -0.00037 0.00120 -0.00604 -0.00490 3.11010 D34 3.13450 -0.00017 -0.00413 -0.00387 -0.00803 3.12647 D35 -0.01962 -0.00002 -0.00078 0.00467 0.00386 -0.01576 Item Value Threshold Converged? Maximum Force 0.014854 0.000450 NO RMS Force 0.002932 0.000300 NO Maximum Displacement 0.150525 0.001800 NO RMS Displacement 0.047824 0.001200 NO Predicted change in Energy=-1.388139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377120 0.594750 0.250975 2 8 0 0.023574 -0.274243 1.327618 3 6 0 0.909385 -0.712793 2.252336 4 6 0 2.395358 -0.528163 2.059403 5 6 0 3.135063 -0.964806 0.947529 6 6 0 4.525865 -0.805832 0.918566 7 6 0 5.190991 -0.216187 1.989435 8 6 0 4.474310 0.208699 3.109672 9 6 0 3.094262 0.032995 3.141070 10 1 0 2.522351 0.329628 4.014396 11 1 0 4.987567 0.657894 3.954086 12 1 0 6.269921 -0.095224 1.947636 13 1 0 5.082556 -1.153747 0.050000 14 8 0 2.464727 -1.566217 -0.080171 15 1 0 3.105007 -1.847511 -0.752363 16 8 0 0.475899 -1.218643 3.263824 17 1 0 1.249372 1.202263 0.485123 18 1 0 -0.488209 1.241567 0.098287 19 1 0 0.566534 0.009017 -0.651878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428042 0.000000 3 C 2.449166 1.353547 0.000000 4 C 2.933365 2.495065 1.509777 0.000000 5 C 3.244018 3.209784 2.592234 1.405022 0.000000 6 C 4.429379 4.551982 3.855714 2.432626 1.400158 7 C 5.182009 5.209949 4.318319 2.813856 2.423394 8 C 5.010803 4.818506 3.780590 2.442963 2.800993 9 C 4.006380 3.579403 2.473810 1.404766 2.410165 10 H 4.340004 3.718510 2.606368 2.138675 3.384767 11 H 5.913818 5.692841 4.626695 3.422879 3.886427 12 H 6.170885 6.279596 5.404589 3.900278 3.403487 13 H 5.023819 5.291421 4.739206 3.413223 2.152669 14 O 3.022837 3.100048 2.930531 2.379106 1.366460 15 H 3.796405 4.036920 3.890573 3.185955 1.915647 16 O 3.517870 2.201223 1.211158 2.368906 3.535648 17 H 1.088449 2.095817 2.627940 2.604999 2.909611 18 H 1.091091 2.017637 3.226874 3.910611 4.326360 19 H 1.092751 2.072064 3.012144 3.314243 3.178644 6 7 8 9 10 6 C 0.000000 7 C 1.391702 0.000000 8 C 2.415135 1.396098 0.000000 9 C 2.773562 2.405125 1.391543 0.000000 10 H 3.858433 3.394116 2.154831 1.085251 0.000000 11 H 3.401477 2.159920 1.085470 2.153160 2.487707 12 H 2.146085 1.086494 2.160304 3.394928 4.300730 13 H 1.088740 2.156892 3.404088 3.862174 4.946866 14 O 2.413286 3.679451 4.166995 3.651053 4.512541 15 H 2.428155 3.811824 4.584572 4.323800 5.272705 16 O 4.698178 4.986088 4.248336 2.904736 2.673662 17 H 3.867263 4.450990 4.275003 3.438730 3.851978 18 H 5.477740 6.160746 5.895918 4.853171 5.023048 19 H 4.336655 5.330370 5.427692 4.558118 5.069726 11 12 13 14 15 11 H 0.000000 12 H 2.497491 0.000000 13 H 4.304992 2.476152 0.000000 14 O 5.252296 4.555801 2.653319 0.000000 15 H 5.654357 4.514110 2.244057 0.970014 0.000000 16 O 4.934876 6.046909 5.617309 3.906219 4.841223 17 H 5.128756 5.387794 4.520333 3.075894 3.778342 18 H 6.722498 7.132981 6.064097 4.078643 4.814271 19 H 6.417279 6.268729 4.715835 2.532065 3.146528 16 17 18 19 16 O 0.000000 17 H 3.765664 0.000000 18 H 4.123441 1.780554 0.000000 19 H 4.104642 1.784061 1.787291 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201058 0.921082 1.240286 2 8 0 -2.395049 -0.047069 0.208610 3 6 0 -1.384245 -0.753406 -0.349469 4 6 0 0.057781 -0.377390 -0.107396 5 6 0 0.624928 0.884547 -0.352234 6 6 0 1.996829 1.090502 -0.162725 7 6 0 2.813673 0.049256 0.267864 8 6 0 2.270496 -1.215671 0.500261 9 6 0 0.909544 -1.419837 0.294066 10 1 0 0.472942 -2.402497 0.440793 11 1 0 2.903466 -2.035906 0.824001 12 1 0 3.875094 0.228282 0.415527 13 1 0 2.418931 2.074277 -0.361149 14 8 0 -0.190762 1.884687 -0.801212 15 1 0 0.343052 2.678394 -0.962450 16 8 0 -1.665866 -1.726039 -1.013982 17 1 0 -1.302185 0.724709 1.821824 18 1 0 -3.077623 0.843688 1.885364 19 1 0 -2.147945 1.921916 0.804839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8134058 0.9241567 0.7237011 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 597.5599712051 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.20D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.007031 0.002280 -0.009704 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324092945 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344576 -0.002928812 -0.002628570 2 8 0.001065598 -0.001172383 0.000998207 3 6 -0.000139160 -0.001447074 0.000896124 4 6 -0.000595434 0.003241342 0.002116993 5 6 -0.000256275 -0.000100715 -0.000219544 6 6 -0.000414709 -0.000179984 -0.000696507 7 6 0.000046144 0.000383223 0.000122963 8 6 0.000060284 -0.000408529 0.000098623 9 6 -0.000909860 -0.000248690 -0.000573798 10 1 -0.000016746 -0.000016253 0.000148655 11 1 -0.000100776 0.000112293 0.000050887 12 1 -0.000007286 -0.000116240 0.000028663 13 1 0.000103317 -0.000088125 0.000021223 14 8 -0.001809904 0.000010412 -0.000611310 15 1 -0.000187892 -0.000128153 -0.000000102 16 8 0.001224314 -0.000312245 -0.000348489 17 1 0.003061283 0.001869914 0.001147850 18 1 -0.000401497 0.000953480 -0.000515432 19 1 0.000623174 0.000576540 -0.000036436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241342 RMS 0.001052828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007539625 RMS 0.001726953 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.51D-03 DEPred=-1.39D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.1001D+00 6.5234D-01 Trust test= 1.08D+00 RLast= 2.17D-01 DXMaxT set to 6.54D-01 ITU= 1 -1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00616 0.01054 0.01434 0.01874 0.02067 Eigenvalues --- 0.02081 0.02135 0.02141 0.02196 0.02200 Eigenvalues --- 0.02223 0.02330 0.02542 0.06589 0.09963 Eigenvalues --- 0.10481 0.15765 0.15924 0.15977 0.15997 Eigenvalues --- 0.16000 0.16003 0.16023 0.17103 0.21597 Eigenvalues --- 0.22023 0.23129 0.24351 0.24521 0.24930 Eigenvalues --- 0.26366 0.30069 0.33299 0.34124 0.34867 Eigenvalues --- 0.35218 0.35318 0.35580 0.36602 0.40142 Eigenvalues --- 0.41371 0.43451 0.43930 0.45517 0.46626 Eigenvalues --- 0.47323 0.50962 0.53188 0.53330 0.92321 Eigenvalues --- 1.02998 RFO step: Lambda=-4.11043054D-04 EMin= 6.15582663D-03 Quartic linear search produced a step of 0.11796. Iteration 1 RMS(Cart)= 0.03180020 RMS(Int)= 0.00042391 Iteration 2 RMS(Cart)= 0.00085545 RMS(Int)= 0.00006275 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69861 0.00229 0.00279 0.00138 0.00417 2.70277 R2 2.05687 0.00374 0.00359 0.00358 0.00716 2.06404 R3 2.06186 0.00096 0.00130 0.00155 0.00285 2.06472 R4 2.06500 -0.00017 -0.00027 -0.00114 -0.00141 2.06359 R5 2.55783 -0.00149 0.00006 0.00087 0.00093 2.55877 R6 2.85307 -0.00378 0.00040 -0.00691 -0.00650 2.84656 R7 2.28876 -0.00060 0.00005 -0.00227 -0.00222 2.28654 R8 2.65511 -0.00103 -0.00007 0.00048 0.00044 2.65554 R9 2.65462 -0.00152 0.00015 -0.00568 -0.00552 2.64910 R10 2.64592 -0.00049 -0.00023 -0.00211 -0.00232 2.64359 R11 2.58223 0.00149 0.00020 0.00073 0.00094 2.58317 R12 2.62994 0.00086 0.00009 0.00208 0.00216 2.63209 R13 2.05742 0.00007 0.00008 -0.00012 -0.00004 2.05738 R14 2.63824 0.00085 0.00015 0.00013 0.00025 2.63850 R15 2.05318 -0.00002 -0.00001 -0.00002 -0.00004 2.05314 R16 2.62963 0.00015 0.00003 0.00146 0.00148 2.63111 R17 2.05124 0.00004 0.00003 0.00001 0.00004 2.05128 R18 2.05083 0.00012 -0.00013 0.00071 0.00058 2.05141 R19 1.83306 -0.00009 0.00009 0.00003 0.00011 1.83317 A1 1.95612 -0.00120 -0.00117 -0.00439 -0.00556 1.95056 A2 1.84409 0.00112 0.00037 0.00419 0.00455 1.84864 A3 1.91734 0.00098 0.00254 -0.00005 0.00249 1.91983 A4 1.91217 -0.00024 -0.00089 0.00112 0.00024 1.91241 A5 1.91559 -0.00047 0.00023 -0.00070 -0.00047 1.91513 A6 1.91730 -0.00013 -0.00110 0.00003 -0.00108 1.91622 A7 2.15341 -0.00563 0.00202 -0.00990 -0.00788 2.14553 A8 2.11437 -0.00754 0.00102 -0.01380 -0.01292 2.10145 A9 2.06195 0.00503 -0.00108 0.01054 0.00933 2.07129 A10 2.10606 0.00255 0.00069 0.00350 0.00406 2.11011 A11 2.19111 -0.00622 -0.00101 -0.02068 -0.02177 2.16934 A12 2.02654 0.00412 0.00084 0.01290 0.01361 2.04015 A13 2.06185 0.00210 -0.00007 0.00651 0.00643 2.06828 A14 2.09907 -0.00026 0.00035 -0.00095 -0.00065 2.09842 A15 2.06426 -0.00187 0.00012 -0.00451 -0.00456 2.05970 A16 2.11964 0.00213 -0.00028 0.00556 0.00511 2.12475 A17 2.10240 -0.00088 -0.00026 -0.00378 -0.00400 2.09840 A18 2.08073 0.00051 0.00018 0.00319 0.00334 2.08407 A19 2.10004 0.00037 0.00008 0.00058 0.00063 2.10067 A20 2.09558 0.00036 0.00005 0.00264 0.00267 2.09826 A21 2.08537 -0.00021 -0.00012 -0.00134 -0.00148 2.08389 A22 2.10222 -0.00015 0.00008 -0.00132 -0.00125 2.10097 A23 2.08149 0.00005 0.00008 0.00082 0.00088 2.08237 A24 2.10299 0.00010 0.00003 -0.00025 -0.00022 2.10277 A25 2.09860 -0.00015 -0.00012 -0.00054 -0.00065 2.09795 A26 2.12525 -0.00136 -0.00019 -0.00531 -0.00547 2.11978 A27 2.05628 0.00073 0.00036 0.00482 0.00517 2.06145 A28 2.10166 0.00063 -0.00017 0.00048 0.00030 2.10196 A29 1.90181 0.00035 0.00068 0.00189 0.00257 1.90438 D1 -0.44819 -0.00006 -0.00108 0.04750 0.04641 -0.40178 D2 -2.52980 0.00019 0.00042 0.04594 0.04636 -2.48344 D3 1.68625 -0.00079 0.00022 0.04357 0.04378 1.73002 D4 -0.20984 0.00027 -0.00410 -0.00396 -0.00805 -0.21789 D5 2.88871 0.00127 0.00482 0.00243 0.00725 2.89595 D6 -0.96588 0.00135 0.00718 -0.03900 -0.03177 -0.99764 D7 2.26994 0.00123 0.01093 -0.02329 -0.01240 2.25754 D8 2.21984 0.00028 -0.00185 -0.04571 -0.04752 2.17232 D9 -0.82753 0.00015 0.00190 -0.03001 -0.02815 -0.85568 D10 -3.07449 -0.00016 0.00438 0.01214 0.01635 -3.05814 D11 0.04499 0.00006 -0.00589 0.01778 0.01175 0.05673 D12 -0.02884 0.00005 0.00059 -0.00358 -0.00299 -0.03183 D13 3.09063 0.00028 -0.00968 0.00206 -0.00760 3.08304 D14 3.09862 -0.00046 -0.00189 -0.01376 -0.01588 3.08275 D15 -0.04234 -0.00025 -0.00326 -0.01223 -0.01568 -0.05802 D16 0.04395 -0.00009 0.00161 0.00232 0.00397 0.04792 D17 -3.09701 0.00012 0.00024 0.00384 0.00416 -3.09285 D18 0.00149 -0.00005 -0.00242 0.00197 -0.00049 0.00100 D19 3.13763 -0.00004 -0.00442 -0.00048 -0.00490 3.13273 D20 -3.11727 -0.00023 0.00820 -0.00371 0.00442 -3.11285 D21 0.01887 -0.00021 0.00621 -0.00616 0.00001 0.01888 D22 -3.09739 -0.00002 0.00699 0.00478 0.01175 -3.08564 D23 0.02182 0.00018 -0.00343 0.01040 0.00699 0.02880 D24 0.01231 0.00000 0.00206 0.00074 0.00283 0.01514 D25 -3.13514 -0.00004 -0.00044 -0.00381 -0.00423 -3.13938 D26 -3.12377 -0.00001 0.00408 0.00321 0.00727 -3.11649 D27 0.01196 -0.00006 0.00157 -0.00134 0.00021 0.01217 D28 0.00208 -0.00001 0.00012 -0.00192 -0.00178 0.00030 D29 3.12790 0.00001 -0.00091 0.00007 -0.00087 3.12703 D30 -3.13359 0.00004 0.00265 0.00268 0.00535 -3.12824 D31 -0.00777 0.00006 0.00161 0.00467 0.00626 -0.00151 D32 -0.03085 0.00009 -0.00198 0.00047 -0.00156 -0.03241 D33 3.11010 -0.00012 -0.00058 -0.00110 -0.00175 3.10835 D34 3.12647 0.00006 -0.00095 -0.00152 -0.00247 3.12400 D35 -0.01576 -0.00015 0.00046 -0.00309 -0.00267 -0.01843 Item Value Threshold Converged? Maximum Force 0.007540 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.122513 0.001800 NO RMS Displacement 0.031870 0.001200 NO Predicted change in Energy=-2.253855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401785 0.604322 0.262009 2 8 0 0.034172 -0.297084 1.309832 3 6 0 0.911087 -0.738797 2.242215 4 6 0 2.390546 -0.521004 2.061058 5 6 0 3.126522 -0.967951 0.950512 6 6 0 4.515695 -0.806881 0.915074 7 6 0 5.179088 -0.203470 1.980820 8 6 0 4.464250 0.228444 3.099714 9 6 0 3.084055 0.049048 3.137744 10 1 0 2.514316 0.349889 4.011432 11 1 0 4.978642 0.686993 3.938417 12 1 0 6.258062 -0.083361 1.938201 13 1 0 5.073611 -1.165584 0.051724 14 8 0 2.448106 -1.585289 -0.063004 15 1 0 3.082021 -1.883881 -0.733852 16 8 0 0.479900 -1.283474 3.232906 17 1 0 1.289511 1.185632 0.520869 18 1 0 -0.450240 1.275768 0.131660 19 1 0 0.580519 0.050127 -0.661788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430246 0.000000 3 C 2.446338 1.354041 0.000000 4 C 2.908283 2.483340 1.506337 0.000000 5 C 3.220291 3.184620 2.574716 1.405253 0.000000 6 C 4.397982 4.527668 3.841762 2.431309 1.398928 7 C 5.140960 5.189330 4.309377 2.807709 2.420536 8 C 4.969656 4.806812 3.780982 2.437360 2.799990 9 C 3.971493 3.572514 2.478802 1.401844 2.412483 10 H 4.311113 3.724020 2.624063 2.139563 3.388323 11 H 5.871153 5.685565 4.631952 3.417890 3.885456 12 H 6.130132 6.259179 5.395568 3.894137 3.400672 13 H 5.000275 5.266220 4.723029 3.413466 2.153610 14 O 3.014541 3.061246 2.897069 2.376480 1.366956 15 H 3.790324 3.997993 3.857608 3.185450 1.917808 16 O 3.520810 2.206774 1.209985 2.367521 3.509058 17 H 1.092240 2.096851 2.609533 2.548934 2.863061 18 H 1.092601 2.024007 3.219646 3.875698 4.300933 19 H 1.092007 2.075171 3.027360 3.319078 3.180900 6 7 8 9 10 6 C 0.000000 7 C 1.392843 0.000000 8 C 2.418098 1.396233 0.000000 9 C 2.778934 2.406533 1.392324 0.000000 10 H 3.864075 3.395674 2.155974 1.085560 0.000000 11 H 3.403908 2.159928 1.085491 2.153488 2.488348 12 H 2.146186 1.086475 2.159652 3.395696 4.301352 13 H 1.088720 2.158287 3.406593 3.867452 4.952368 14 O 2.416088 3.680340 4.166203 3.649696 4.511134 15 H 2.436043 3.819806 4.590065 4.327294 5.275390 16 O 4.678368 4.981616 4.263646 2.926823 2.722651 17 H 3.812318 4.380624 4.200668 3.370496 3.792445 18 H 5.441661 6.107117 5.835961 4.799232 4.969756 19 H 4.325108 5.309852 5.409626 4.550180 5.066400 11 12 13 14 15 11 H 0.000000 12 H 2.496242 0.000000 13 H 4.306675 2.476475 0.000000 14 O 5.251500 4.558111 2.661314 0.000000 15 H 5.660094 4.524265 2.258210 0.970073 0.000000 16 O 4.961770 6.041828 5.588918 3.850708 4.781912 17 H 5.053510 5.320307 4.479702 3.059616 3.769525 18 H 6.656637 7.078993 6.039828 4.077248 4.817609 19 H 6.396168 6.245979 4.709026 2.553626 3.162766 16 17 18 19 16 O 0.000000 17 H 3.755941 0.000000 18 H 4.127057 1.785033 0.000000 19 H 4.117918 1.786258 1.787239 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163174 0.896335 1.278911 2 8 0 -2.382404 -0.039287 0.219594 3 6 0 -1.382202 -0.748713 -0.354634 4 6 0 0.056458 -0.385124 -0.095573 5 6 0 0.612429 0.879356 -0.353881 6 6 0 1.982801 1.096157 -0.174777 7 6 0 2.805824 0.059866 0.259672 8 6 0 2.271795 -1.207232 0.502038 9 6 0 0.910441 -1.422332 0.304523 10 1 0 0.481528 -2.407732 0.457694 11 1 0 2.911678 -2.021330 0.827747 12 1 0 3.867876 0.243777 0.396235 13 1 0 2.400790 2.078820 -0.386837 14 8 0 -0.217841 1.864614 -0.810485 15 1 0 0.304817 2.661252 -0.992793 16 8 0 -1.668023 -1.694309 -1.053360 17 1 0 -1.239035 0.684671 1.821273 18 1 0 -3.016015 0.790379 1.953605 19 1 0 -2.131732 1.912157 0.879417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8167204 0.9265180 0.7327542 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 598.5473150013 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.19D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002677 -0.002762 -0.001075 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324364358 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481876 -0.000550163 -0.000520012 2 8 0.000400041 -0.000584432 0.000639818 3 6 0.000017315 -0.001057884 -0.000875306 4 6 -0.000514922 0.001215939 0.001057900 5 6 0.000106612 -0.000535086 0.000040933 6 6 -0.000039256 0.000184470 -0.000095684 7 6 0.000172218 -0.000020055 0.000243167 8 6 0.000178263 -0.000113330 -0.000077803 9 6 0.000322377 0.000317563 -0.000272619 10 1 -0.000083036 -0.000099134 -0.000042893 11 1 0.000009649 0.000023622 0.000028940 12 1 0.000003564 0.000076349 -0.000003109 13 1 0.000041552 0.000069730 -0.000006683 14 8 -0.001384791 0.000263293 -0.000664655 15 1 -0.000046084 0.000065337 0.000169265 16 8 -0.000203571 -0.000031164 0.000467270 17 1 0.000710387 0.000684864 0.000074151 18 1 0.000215231 0.000280005 -0.000133326 19 1 0.000576329 -0.000189923 -0.000029354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384791 RMS 0.000448693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525656 RMS 0.000816512 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.71D-04 DEPred=-2.25D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1001D+00 3.4687D-01 Trust test= 1.20D+00 RLast= 1.16D-01 DXMaxT set to 6.54D-01 ITU= 1 1 -1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.01010 0.01456 0.01857 0.02070 Eigenvalues --- 0.02081 0.02129 0.02139 0.02195 0.02206 Eigenvalues --- 0.02223 0.02330 0.02792 0.06305 0.09987 Eigenvalues --- 0.10566 0.15464 0.15918 0.15995 0.15998 Eigenvalues --- 0.16004 0.16010 0.16385 0.16783 0.18641 Eigenvalues --- 0.22004 0.22797 0.24391 0.24505 0.24936 Eigenvalues --- 0.26084 0.30094 0.33531 0.34188 0.34867 Eigenvalues --- 0.35218 0.35319 0.35584 0.36819 0.39757 Eigenvalues --- 0.41424 0.42887 0.44098 0.45514 0.46650 Eigenvalues --- 0.47095 0.50804 0.52471 0.53327 0.71568 Eigenvalues --- 0.98404 RFO step: Lambda=-1.73380209D-04 EMin= 7.91716126D-03 Quartic linear search produced a step of 0.29477. Iteration 1 RMS(Cart)= 0.03623946 RMS(Int)= 0.00022409 Iteration 2 RMS(Cart)= 0.00051650 RMS(Int)= 0.00001340 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70277 0.00085 0.00123 0.00341 0.00464 2.70741 R2 2.06404 0.00096 0.00211 0.00251 0.00462 2.06865 R3 2.06472 0.00002 0.00084 0.00102 0.00186 2.06657 R4 2.06359 0.00021 -0.00041 0.00082 0.00041 2.06400 R5 2.55877 -0.00106 0.00028 0.00038 0.00066 2.55942 R6 2.84656 -0.00105 -0.00192 0.00248 0.00056 2.84712 R7 2.28654 0.00047 -0.00065 -0.00005 -0.00070 2.28584 R8 2.65554 -0.00054 0.00013 0.00119 0.00132 2.65687 R9 2.64910 -0.00013 -0.00163 -0.00085 -0.00247 2.64663 R10 2.64359 0.00017 -0.00068 -0.00004 -0.00072 2.64287 R11 2.58317 0.00093 0.00028 0.00091 0.00118 2.58436 R12 2.63209 0.00041 0.00064 0.00097 0.00161 2.63370 R13 2.05738 0.00000 -0.00001 0.00001 0.00000 2.05738 R14 2.63850 0.00016 0.00007 -0.00078 -0.00070 2.63779 R15 2.05314 0.00001 -0.00001 0.00006 0.00005 2.05319 R16 2.63111 0.00022 0.00044 0.00096 0.00139 2.63250 R17 2.05128 0.00004 0.00001 0.00013 0.00014 2.05142 R18 2.05141 -0.00002 0.00017 -0.00017 0.00000 2.05141 R19 1.83317 -0.00017 0.00003 -0.00015 -0.00011 1.83306 A1 1.95056 0.00010 -0.00164 0.00229 0.00066 1.95121 A2 1.84864 0.00060 0.00134 0.00243 0.00377 1.85240 A3 1.91983 -0.00015 0.00073 -0.00006 0.00067 1.92049 A4 1.91241 -0.00037 0.00007 -0.00196 -0.00189 1.91052 A5 1.91513 -0.00035 -0.00014 -0.00218 -0.00232 1.91280 A6 1.91622 0.00021 -0.00032 -0.00041 -0.00073 1.91548 A7 2.14553 -0.00258 -0.00232 0.00953 0.00721 2.15274 A8 2.10145 -0.00353 -0.00381 0.00157 -0.00226 2.09919 A9 2.07129 0.00175 0.00275 -0.00247 0.00026 2.07155 A10 2.11011 0.00178 0.00120 0.00096 0.00214 2.11226 A11 2.16934 -0.00312 -0.00642 -0.00621 -0.01264 2.15671 A12 2.04015 0.00256 0.00401 0.00690 0.01089 2.05104 A13 2.06828 0.00057 0.00189 -0.00013 0.00175 2.07003 A14 2.09842 -0.00011 -0.00019 0.00002 -0.00018 2.09824 A15 2.05970 -0.00119 -0.00134 -0.00098 -0.00234 2.05736 A16 2.12475 0.00131 0.00151 0.00120 0.00269 2.12744 A17 2.09840 -0.00017 -0.00118 0.00007 -0.00111 2.09729 A18 2.08407 0.00014 0.00098 0.00075 0.00173 2.08580 A19 2.10067 0.00003 0.00019 -0.00080 -0.00062 2.10006 A20 2.09826 0.00004 0.00079 -0.00018 0.00060 2.09885 A21 2.08389 0.00001 -0.00044 0.00023 -0.00020 2.08369 A22 2.10097 -0.00005 -0.00037 0.00000 -0.00037 2.10059 A23 2.08237 0.00000 0.00026 0.00023 0.00048 2.08285 A24 2.10277 0.00001 -0.00006 0.00002 -0.00004 2.10273 A25 2.09795 -0.00001 -0.00019 -0.00023 -0.00041 2.09754 A26 2.11978 -0.00033 -0.00161 0.00031 -0.00130 2.11847 A27 2.06145 0.00004 0.00152 -0.00031 0.00121 2.06266 A28 2.10196 0.00029 0.00009 0.00000 0.00008 2.10204 A29 1.90438 -0.00015 0.00076 -0.00114 -0.00039 1.90399 D1 -0.40178 -0.00017 0.01368 -0.01130 0.00239 -0.39939 D2 -2.48344 -0.00014 0.01367 -0.01169 0.00198 -2.48146 D3 1.73002 -0.00065 0.01290 -0.01256 0.00034 1.73037 D4 -0.21789 0.00028 -0.00237 0.00756 0.00519 -0.21271 D5 2.89595 0.00060 0.00214 0.00985 0.01198 2.90793 D6 -0.99764 0.00095 -0.00936 0.04753 0.03817 -0.95947 D7 2.25754 0.00070 -0.00365 0.04161 0.03795 2.29549 D8 2.17232 0.00063 -0.01401 0.04524 0.03124 2.20356 D9 -0.85568 0.00038 -0.00830 0.03933 0.03102 -0.82466 D10 -3.05814 -0.00027 0.00482 -0.00050 0.00428 -3.05386 D11 0.05673 0.00016 0.00346 0.00956 0.01298 0.06971 D12 -0.03183 0.00009 -0.00088 0.00591 0.00504 -0.02680 D13 3.08304 0.00053 -0.00224 0.01598 0.01374 3.09678 D14 3.08275 -0.00019 -0.00468 -0.00295 -0.00769 3.07506 D15 -0.05802 -0.00003 -0.00462 0.00024 -0.00443 -0.06245 D16 0.04792 -0.00016 0.00117 -0.00806 -0.00688 0.04104 D17 -3.09285 0.00000 0.00123 -0.00487 -0.00362 -3.09647 D18 0.00100 0.00003 -0.00014 0.00018 0.00003 0.00103 D19 3.13273 0.00012 -0.00144 0.00189 0.00044 3.13317 D20 -3.11285 -0.00038 0.00130 -0.01023 -0.00895 -3.12180 D21 0.01888 -0.00028 0.00000 -0.00852 -0.00854 0.01034 D22 -3.08564 -0.00019 0.00346 -0.00085 0.00260 -3.08304 D23 0.02880 0.00022 0.00206 0.00935 0.01141 0.04022 D24 0.01514 -0.00010 0.00083 -0.00439 -0.00355 0.01159 D25 -3.13938 0.00003 -0.00125 -0.00015 -0.00139 -3.14077 D26 -3.11649 -0.00020 0.00214 -0.00612 -0.00398 -3.12047 D27 0.01217 -0.00007 0.00006 -0.00188 -0.00182 0.01035 D28 0.00030 0.00004 -0.00053 0.00232 0.00180 0.00210 D29 3.12703 0.00007 -0.00026 0.00414 0.00388 3.13091 D30 -3.12824 -0.00009 0.00158 -0.00195 -0.00037 -3.12862 D31 -0.00151 -0.00007 0.00185 -0.00014 0.00170 0.00019 D32 -0.03241 0.00010 -0.00046 0.00398 0.00350 -0.02890 D33 3.10835 -0.00006 -0.00052 0.00071 0.00017 3.10852 D34 3.12400 0.00008 -0.00073 0.00216 0.00143 3.12544 D35 -0.01843 -0.00009 -0.00079 -0.00110 -0.00190 -0.02033 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.114778 0.001800 NO RMS Displacement 0.036385 0.001200 NO Predicted change in Energy=-1.030371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408357 0.570306 0.235565 2 8 0 0.041745 -0.306494 1.307690 3 6 0 0.911795 -0.725529 2.257317 4 6 0 2.391823 -0.504773 2.082034 5 6 0 3.115098 -0.940567 0.957906 6 6 0 4.505000 -0.791632 0.914043 7 6 0 5.181309 -0.211197 1.985529 8 6 0 4.478303 0.212452 3.114569 9 6 0 3.095869 0.046788 3.159809 10 1 0 2.535198 0.341672 4.041359 11 1 0 5.002596 0.655974 3.955318 12 1 0 6.261148 -0.101007 1.937723 13 1 0 5.054396 -1.140355 0.041194 14 8 0 2.418520 -1.525588 -0.063276 15 1 0 3.042762 -1.823143 -0.743502 16 8 0 0.474247 -1.257136 3.251859 17 1 0 1.296635 1.161636 0.479744 18 1 0 -0.444032 1.238531 0.084459 19 1 0 0.590882 -0.006491 -0.673799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432702 0.000000 3 C 2.453593 1.354388 0.000000 4 C 2.915369 2.482295 1.506633 0.000000 5 C 3.182917 3.157515 2.566955 1.405954 0.000000 6 C 4.370091 4.506769 3.836650 2.431462 1.398547 7 C 5.143364 5.184946 4.308962 2.806551 2.420169 8 C 4.998118 4.818419 3.786116 2.435968 2.799817 9 C 4.005995 3.589265 2.486191 1.400535 2.413217 10 H 4.365752 3.756377 2.637644 2.139155 3.389411 11 H 5.911931 5.704938 4.639657 3.416528 3.885367 12 H 6.132142 6.254609 5.395160 3.893009 3.400372 13 H 4.954777 5.236984 4.716400 3.414423 2.154333 14 O 2.919389 3.002465 2.880185 2.375948 1.367582 15 H 3.691512 3.938745 3.840663 3.185195 1.918061 16 O 3.527310 2.206936 1.209614 2.368890 3.512340 17 H 1.094684 2.101345 2.620928 2.558064 2.820409 18 H 1.093583 2.029625 3.227555 3.882201 4.263659 19 H 1.092224 2.077945 3.035036 3.329608 3.147480 6 7 8 9 10 6 C 0.000000 7 C 1.393693 0.000000 8 C 2.418928 1.395860 0.000000 9 C 2.780659 2.407187 1.393060 0.000000 10 H 3.865826 3.396175 2.156687 1.085560 0.000000 11 H 3.404779 2.159628 1.085566 2.153962 2.488824 12 H 2.146844 1.086499 2.159110 3.396223 4.301622 13 H 1.088719 2.158676 3.406993 3.869224 4.954199 14 O 2.418107 3.682149 4.166795 3.649581 4.510909 15 H 2.439182 3.823527 4.592291 4.328429 5.276262 16 O 4.682846 4.985379 4.267436 2.929435 2.725256 17 H 3.781201 4.386656 4.238664 3.415096 3.858949 18 H 5.413196 6.112302 5.870587 4.838277 5.033609 19 H 4.296279 5.309045 5.432469 4.579777 5.112172 11 12 13 14 15 11 H 0.000000 12 H 2.495528 0.000000 13 H 4.306954 2.476554 0.000000 14 O 5.252214 4.560615 2.665925 0.000000 15 H 5.662674 4.529098 2.264645 0.970012 0.000000 16 O 4.965963 6.045809 5.594620 3.852581 4.783360 17 H 5.105826 5.326007 4.428572 2.962207 3.667996 18 H 6.707360 7.084376 5.991133 3.982008 4.713502 19 H 6.428905 6.243469 4.660453 2.453703 3.052344 16 17 18 19 16 O 0.000000 17 H 3.769801 0.000000 18 H 4.135699 1.786640 0.000000 19 H 4.121712 1.786972 1.787759 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169169 0.932930 1.229146 2 8 0 -2.373813 -0.052782 0.209769 3 6 0 -1.369845 -0.782326 -0.332615 4 6 0 0.066377 -0.402537 -0.081672 5 6 0 0.592046 0.872917 -0.352957 6 6 0 1.959202 1.119655 -0.191903 7 6 0 2.808758 0.101674 0.237458 8 6 0 2.303672 -1.173628 0.496141 9 6 0 0.943818 -1.418195 0.318369 10 1 0 0.537218 -2.410888 0.484736 11 1 0 2.963783 -1.971777 0.821204 12 1 0 3.868624 0.307546 0.359028 13 1 0 2.355146 2.109462 -0.412853 14 8 0 -0.269510 1.839103 -0.793965 15 1 0 0.232124 2.645704 -0.990641 16 8 0 -1.651014 -1.751368 -0.999749 17 1 0 -1.243155 0.756084 1.785522 18 1 0 -3.023131 0.850620 1.907305 19 1 0 -2.145069 1.930680 0.785450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8271803 0.9336186 0.7294488 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1479571068 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.19D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.009236 -0.001640 -0.006437 Ang= 1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324363336 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001886 0.000430432 0.000216167 2 8 0.000090771 0.000344331 -0.000507534 3 6 0.000786589 0.000369908 -0.001698714 4 6 -0.001447858 0.000149342 -0.000830692 5 6 0.000147515 0.000243041 0.000140710 6 6 0.000275207 0.000154269 0.000134750 7 6 -0.000001000 -0.000230525 -0.000238180 8 6 -0.000370742 0.000102604 0.000049044 9 6 0.000723908 0.000072176 0.000394498 10 1 -0.000186309 -0.000154718 -0.000076345 11 1 -0.000009734 -0.000025059 -0.000007844 12 1 -0.000016336 0.000061341 -0.000036294 13 1 -0.000013557 0.000054333 -0.000023510 14 8 0.000328639 -0.000958312 -0.000190818 15 1 0.000097961 -0.000069303 0.000140947 16 8 -0.000379831 -0.000102399 0.001178897 17 1 -0.000600035 -0.000194770 -0.000047321 18 1 0.000399278 -0.000308763 0.000660268 19 1 0.000177420 0.000062072 0.000741972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698714 RMS 0.000470579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659067 RMS 0.000506246 Search for a local minimum. Step number 13 out of a maximum of 93 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 9 10 11 12 13 DE= 1.02D-06 DEPred=-1.03D-04 R=-9.92D-03 Trust test=-9.92D-03 RLast= 7.98D-02 DXMaxT set to 3.27D-01 ITU= -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00785 0.01196 0.01431 0.01972 0.02069 Eigenvalues --- 0.02081 0.02115 0.02140 0.02195 0.02207 Eigenvalues --- 0.02224 0.02509 0.03110 0.06375 0.09977 Eigenvalues --- 0.10553 0.15853 0.15916 0.15995 0.15998 Eigenvalues --- 0.16007 0.16015 0.16362 0.17227 0.19934 Eigenvalues --- 0.22016 0.22772 0.24404 0.24503 0.24992 Eigenvalues --- 0.26113 0.30354 0.33570 0.34161 0.34867 Eigenvalues --- 0.35218 0.35319 0.35573 0.36800 0.39100 Eigenvalues --- 0.41356 0.42661 0.44265 0.45584 0.46634 Eigenvalues --- 0.47081 0.50954 0.52101 0.53324 0.64444 Eigenvalues --- 0.98134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.54328670D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46391 0.53609 Iteration 1 RMS(Cart)= 0.04245942 RMS(Int)= 0.00044125 Iteration 2 RMS(Cart)= 0.00076122 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70741 -0.00118 -0.00249 0.00315 0.00066 2.70808 R2 2.06865 -0.00060 -0.00248 0.00443 0.00196 2.07061 R3 2.06657 -0.00059 -0.00100 0.00076 -0.00024 2.06633 R4 2.06400 -0.00062 -0.00022 -0.00010 -0.00032 2.06368 R5 2.55942 -0.00068 -0.00035 -0.00066 -0.00101 2.55841 R6 2.84712 -0.00049 -0.00030 -0.00281 -0.00311 2.84401 R7 2.28584 0.00115 0.00038 0.00000 0.00037 2.28621 R8 2.65687 0.00070 -0.00071 0.00040 -0.00031 2.65656 R9 2.64663 0.00036 0.00133 -0.00169 -0.00037 2.64626 R10 2.64287 0.00023 0.00039 -0.00032 0.00006 2.64293 R11 2.58436 0.00026 -0.00063 0.00168 0.00104 2.58540 R12 2.63370 -0.00030 -0.00086 0.00128 0.00042 2.63411 R13 2.05738 -0.00001 0.00000 0.00001 0.00001 2.05739 R14 2.63779 0.00002 0.00038 -0.00012 0.00026 2.63805 R15 2.05319 -0.00001 -0.00002 0.00001 -0.00001 2.05317 R16 2.63250 -0.00034 -0.00075 0.00089 0.00015 2.63265 R17 2.05142 -0.00002 -0.00008 0.00010 0.00003 2.05145 R18 2.05141 -0.00001 0.00000 0.00022 0.00022 2.05163 R19 1.83306 -0.00001 0.00006 -0.00013 -0.00007 1.83299 A1 1.95121 0.00001 -0.00035 0.00016 -0.00019 1.95102 A2 1.85240 -0.00059 -0.00202 0.00347 0.00146 1.85386 A3 1.92049 -0.00019 -0.00036 -0.00015 -0.00051 1.91999 A4 1.91052 -0.00004 0.00101 -0.00314 -0.00213 1.90839 A5 1.91280 0.00012 0.00124 -0.00184 -0.00059 1.91221 A6 1.91548 0.00068 0.00039 0.00167 0.00206 1.91754 A7 2.15274 -0.00099 -0.00386 -0.00575 -0.00961 2.14313 A8 2.09919 0.00028 0.00121 -0.00831 -0.00710 2.09208 A9 2.07155 -0.00008 -0.00014 0.00403 0.00388 2.07543 A10 2.11226 -0.00022 -0.00115 0.00420 0.00305 2.11530 A11 2.15671 0.00149 0.00678 -0.01216 -0.00539 2.15131 A12 2.05104 -0.00106 -0.00584 0.00945 0.00361 2.05465 A13 2.07003 -0.00044 -0.00094 0.00223 0.00128 2.07131 A14 2.09824 -0.00010 0.00010 -0.00056 -0.00047 2.09777 A15 2.05736 0.00084 0.00125 -0.00315 -0.00190 2.05547 A16 2.12744 -0.00075 -0.00144 0.00371 0.00227 2.12971 A17 2.09729 0.00019 0.00060 -0.00113 -0.00054 2.09675 A18 2.08580 -0.00010 -0.00093 0.00149 0.00057 2.08637 A19 2.10006 -0.00010 0.00033 -0.00037 -0.00004 2.10002 A20 2.09885 -0.00001 -0.00032 0.00088 0.00056 2.09941 A21 2.08369 0.00000 0.00011 -0.00028 -0.00017 2.08351 A22 2.10059 0.00001 0.00020 -0.00059 -0.00039 2.10021 A23 2.08285 0.00003 -0.00026 0.00017 -0.00009 2.08276 A24 2.10273 -0.00001 0.00002 -0.00013 -0.00011 2.10262 A25 2.09754 -0.00002 0.00022 -0.00004 0.00019 2.09772 A26 2.11847 0.00032 0.00070 -0.00165 -0.00095 2.11752 A27 2.06266 -0.00041 -0.00065 0.00060 -0.00005 2.06261 A28 2.10204 0.00009 -0.00004 0.00105 0.00101 2.10306 A29 1.90399 -0.00024 0.00021 -0.00049 -0.00028 1.90371 D1 -0.39939 -0.00024 -0.00128 0.00229 0.00101 -0.39838 D2 -2.48146 0.00017 -0.00106 0.00385 0.00279 -2.47867 D3 1.73037 -0.00021 -0.00018 -0.00005 -0.00023 1.73013 D4 -0.21271 -0.00075 -0.00278 -0.01398 -0.01676 -0.22947 D5 2.90793 -0.00166 -0.00642 -0.01831 -0.02473 2.88320 D6 -0.95947 -0.00140 -0.02046 -0.02377 -0.04423 -1.00371 D7 2.29549 -0.00118 -0.02034 -0.01895 -0.03930 2.25619 D8 2.20356 -0.00047 -0.01675 -0.01933 -0.03608 2.16748 D9 -0.82466 -0.00025 -0.01663 -0.01451 -0.03115 -0.85581 D10 -3.05386 -0.00004 -0.00229 0.00137 -0.00093 -3.05479 D11 0.06971 -0.00042 -0.00696 0.00105 -0.00591 0.06381 D12 -0.02680 -0.00030 -0.00270 -0.00307 -0.00577 -0.03257 D13 3.09678 -0.00068 -0.00737 -0.00339 -0.01074 3.08603 D14 3.07506 0.00022 0.00412 -0.00304 0.00107 3.07613 D15 -0.06245 0.00008 0.00237 -0.00288 -0.00051 -0.06296 D16 0.04104 0.00029 0.00369 0.00253 0.00623 0.04726 D17 -3.09647 0.00016 0.00194 0.00270 0.00464 -3.09183 D18 0.00103 0.00012 -0.00002 0.00210 0.00208 0.00311 D19 3.13317 0.00002 -0.00024 0.00131 0.00107 3.13424 D20 -3.12180 0.00050 0.00480 0.00251 0.00731 -3.11448 D21 0.01034 0.00040 0.00458 0.00172 0.00630 0.01664 D22 -3.08304 0.00030 -0.00140 0.00796 0.00656 -3.07648 D23 0.04022 -0.00008 -0.00612 0.00758 0.00146 0.04168 D24 0.01159 0.00009 0.00190 -0.00060 0.00130 0.01289 D25 -3.14077 0.00000 0.00075 0.00006 0.00081 -3.13997 D26 -3.12047 0.00020 0.00213 0.00019 0.00232 -3.11815 D27 0.01035 0.00010 0.00098 0.00085 0.00183 0.01218 D28 0.00210 -0.00011 -0.00097 0.00006 -0.00090 0.00120 D29 3.13091 -0.00010 -0.00208 0.00033 -0.00175 3.12916 D30 -3.12862 -0.00001 0.00020 -0.00061 -0.00040 -3.12902 D31 0.00019 -0.00001 -0.00091 -0.00034 -0.00125 -0.00106 D32 -0.02890 -0.00010 -0.00188 -0.00102 -0.00290 -0.03180 D33 3.10852 0.00004 -0.00009 -0.00119 -0.00129 3.10723 D34 3.12544 -0.00010 -0.00077 -0.00129 -0.00206 3.12338 D35 -0.02033 0.00003 0.00102 -0.00145 -0.00044 -0.02077 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.137832 0.001800 NO RMS Displacement 0.042493 0.001200 NO Predicted change in Energy=-1.017508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421829 0.605852 0.265031 2 8 0 0.044648 -0.315933 1.295413 3 6 0 0.910387 -0.755398 2.238960 4 6 0 2.387027 -0.519160 2.069511 5 6 0 3.116972 -0.968999 0.955479 6 6 0 4.505248 -0.805354 0.911454 7 6 0 5.172401 -0.198443 1.974262 8 6 0 4.462663 0.235803 3.095201 9 6 0 3.082057 0.055071 3.141027 10 1 0 2.515686 0.356635 4.016800 11 1 0 4.980671 0.698407 3.929558 12 1 0 6.250937 -0.076215 1.926456 13 1 0 5.060845 -1.163900 0.046540 14 8 0 2.427024 -1.586944 -0.051449 15 1 0 3.055148 -1.896081 -0.722828 16 8 0 0.472874 -1.307516 3.222521 17 1 0 1.300340 1.195945 0.548946 18 1 0 -0.432814 1.273305 0.124538 19 1 0 0.627708 0.066372 -0.661876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433053 0.000000 3 C 2.447056 1.353851 0.000000 4 C 2.895479 2.475332 1.504987 0.000000 5 C 3.196978 3.159308 2.561634 1.405789 0.000000 6 C 4.368486 4.503766 3.832465 2.431021 1.398580 7 C 5.112366 5.173827 4.306393 2.805394 2.420013 8 C 4.947236 4.802344 3.786066 2.435216 2.800151 9 C 3.956201 3.573484 2.487315 1.400341 2.413826 10 H 4.303733 3.736887 2.640894 2.139043 3.389770 11 H 5.849817 5.686117 4.641000 3.416026 3.885713 12 H 6.099512 6.242892 5.392627 3.891846 3.400235 13 H 4.969933 5.238413 4.711675 3.414294 2.154715 14 O 2.988197 3.017486 2.870127 2.374917 1.368133 15 H 3.764293 3.953893 3.830580 3.184250 1.918336 16 O 3.522830 2.209154 1.209812 2.369582 3.499332 17 H 1.095718 2.102320 2.610737 2.536650 2.855242 18 H 1.093457 2.030911 3.223446 3.866181 4.280114 19 H 1.092053 2.077762 3.028211 3.301291 3.143925 6 7 8 9 10 6 C 0.000000 7 C 1.393913 0.000000 8 C 2.419623 1.395995 0.000000 9 C 2.781509 2.407311 1.393139 0.000000 10 H 3.866749 3.396794 2.157468 1.085678 0.000000 11 H 3.405331 2.159695 1.085581 2.154158 2.490094 12 H 2.146929 1.086493 2.158992 3.396206 4.302209 13 H 1.088724 2.158857 3.407539 3.870056 4.955081 14 O 2.420140 3.683549 4.167450 3.649271 4.509547 15 H 2.441997 3.826097 4.593840 4.328635 5.275398 16 O 4.674744 4.987358 4.279774 2.944677 2.751974 17 H 3.795793 4.355307 4.172000 3.345892 3.769287 18 H 5.415212 6.083252 5.819532 4.789324 4.968264 19 H 4.274411 5.260568 5.371333 4.526149 5.053585 11 12 13 14 15 11 H 0.000000 12 H 2.495202 0.000000 13 H 4.307255 2.476582 0.000000 14 O 5.252843 4.562535 2.669379 0.000000 15 H 5.664247 4.532514 2.269545 0.969977 0.000000 16 O 4.984361 6.048297 5.581842 3.823043 4.751875 17 H 5.022044 5.293802 4.467962 3.061758 3.775895 18 H 6.641875 7.052705 6.010520 4.048540 4.788415 19 H 6.358382 6.191970 4.654904 2.518653 3.122083 16 17 18 19 16 O 0.000000 17 H 3.754999 0.000000 18 H 4.132604 1.786037 0.000000 19 H 4.123115 1.787304 1.788810 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134663 0.890402 1.295922 2 8 0 -2.370239 -0.030203 0.223248 3 6 0 -1.380684 -0.750400 -0.355552 4 6 0 0.057735 -0.395441 -0.091090 5 6 0 0.600594 0.873328 -0.358995 6 6 0 1.969213 1.103587 -0.186113 7 6 0 2.802463 0.074474 0.249335 8 6 0 2.280297 -1.195525 0.500823 9 6 0 0.919173 -1.423720 0.310807 10 1 0 0.498702 -2.411928 0.470011 11 1 0 2.928477 -2.002164 0.828972 12 1 0 3.863562 0.267397 0.380926 13 1 0 2.379497 2.088373 -0.403330 14 8 0 -0.246931 1.846121 -0.814146 15 1 0 0.265428 2.645475 -1.012580 16 8 0 -1.675273 -1.691818 -1.055977 17 1 0 -1.211118 0.656453 1.837154 18 1 0 -2.986612 0.793214 1.974439 19 1 0 -2.083153 1.910155 0.908584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8201691 0.9294004 0.7373453 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1877074868 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.19D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008465 -0.000945 0.004957 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324433489 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908232 0.000401922 0.000495817 2 8 -0.000343187 0.000718763 -0.000579906 3 6 0.000246432 0.000990057 -0.000102256 4 6 -0.000287319 -0.000652798 -0.000321467 5 6 0.000173689 -0.000188905 0.000191866 6 6 0.000075197 0.000135055 0.000092121 7 6 -0.000051158 -0.000097212 -0.000127126 8 6 -0.000141302 0.000000125 -0.000034526 9 6 0.000450773 0.000246834 0.000089446 10 1 -0.000053425 -0.000051274 -0.000046859 11 1 -0.000005830 -0.000049824 -0.000002838 12 1 -0.000011078 0.000041287 -0.000030391 13 1 -0.000032056 0.000044658 -0.000009893 14 8 -0.000006755 0.000242073 -0.000154664 15 1 0.000046154 0.000015314 0.000026357 16 8 -0.000283128 -0.000312433 0.000162138 17 1 -0.001131867 -0.000670836 -0.000228040 18 1 0.000242400 -0.000606261 0.000365343 19 1 0.000204229 -0.000206544 0.000214879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131867 RMS 0.000352987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326423 RMS 0.000285951 Search for a local minimum. Step number 14 out of a maximum of 93 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 9 10 11 12 13 14 DE= -7.02D-05 DEPred=-1.02D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.5004D-01 2.5715D-01 Trust test= 6.89D-01 RLast= 8.57D-02 DXMaxT set to 3.27D-01 ITU= 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.01061 0.01192 0.01459 0.01974 0.02056 Eigenvalues --- 0.02079 0.02100 0.02139 0.02198 0.02208 Eigenvalues --- 0.02224 0.02431 0.03641 0.07160 0.09989 Eigenvalues --- 0.10421 0.15855 0.15944 0.15990 0.15998 Eigenvalues --- 0.16003 0.16013 0.16377 0.17304 0.21203 Eigenvalues --- 0.22035 0.22856 0.24400 0.24483 0.24886 Eigenvalues --- 0.26453 0.30555 0.33800 0.34270 0.34869 Eigenvalues --- 0.35219 0.35319 0.35652 0.37014 0.38880 Eigenvalues --- 0.41267 0.42667 0.45567 0.46392 0.46733 Eigenvalues --- 0.47758 0.50807 0.52033 0.53324 0.59201 Eigenvalues --- 0.97412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.30854977D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.65265 0.18686 0.16049 Iteration 1 RMS(Cart)= 0.01015129 RMS(Int)= 0.00005484 Iteration 2 RMS(Cart)= 0.00008471 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70808 -0.00124 -0.00097 -0.00084 -0.00182 2.70626 R2 2.07061 -0.00133 -0.00142 -0.00053 -0.00195 2.06865 R3 2.06633 -0.00061 -0.00021 -0.00080 -0.00102 2.06532 R4 2.06368 -0.00004 0.00005 -0.00024 -0.00019 2.06349 R5 2.55841 -0.00023 0.00025 -0.00062 -0.00037 2.55803 R6 2.84401 0.00014 0.00099 -0.00060 0.00039 2.84441 R7 2.28621 0.00038 -0.00002 0.00049 0.00047 2.28668 R8 2.65656 0.00009 -0.00010 0.00043 0.00032 2.65688 R9 2.64626 0.00024 0.00052 0.00024 0.00076 2.64702 R10 2.64293 -0.00001 0.00009 0.00012 0.00021 2.64315 R11 2.58540 -0.00004 -0.00055 0.00048 -0.00007 2.58533 R12 2.63411 -0.00022 -0.00040 -0.00011 -0.00051 2.63360 R13 2.05739 -0.00002 0.00000 0.00001 0.00001 2.05740 R14 2.63805 -0.00004 0.00002 -0.00002 0.00000 2.63805 R15 2.05317 -0.00001 0.00000 -0.00002 -0.00002 2.05315 R16 2.63265 -0.00014 -0.00028 -0.00023 -0.00051 2.63215 R17 2.05145 -0.00003 -0.00003 -0.00001 -0.00004 2.05141 R18 2.05163 -0.00002 -0.00008 0.00005 -0.00003 2.05161 R19 1.83299 0.00001 0.00004 -0.00001 0.00003 1.83302 A1 1.95102 0.00001 -0.00004 -0.00019 -0.00022 1.95080 A2 1.85386 -0.00058 -0.00111 -0.00127 -0.00238 1.85147 A3 1.91999 -0.00021 0.00007 0.00037 0.00044 1.92043 A4 1.90839 0.00023 0.00104 -0.00068 0.00036 1.90875 A5 1.91221 0.00013 0.00058 -0.00025 0.00033 1.91254 A6 1.91754 0.00042 -0.00060 0.00205 0.00145 1.91900 A7 2.14313 -0.00084 0.00218 -0.00162 0.00056 2.14369 A8 2.09208 -0.00022 0.00283 -0.00078 0.00205 2.09414 A9 2.07543 -0.00008 -0.00139 0.00063 -0.00075 2.07467 A10 2.11530 0.00031 -0.00140 0.00014 -0.00126 2.11405 A11 2.15131 0.00032 0.00390 0.00096 0.00485 2.15617 A12 2.05465 -0.00005 -0.00300 -0.00018 -0.00319 2.05146 A13 2.07131 -0.00025 -0.00073 -0.00050 -0.00122 2.07009 A14 2.09777 0.00008 0.00019 -0.00009 0.00010 2.09787 A15 2.05547 0.00010 0.00103 0.00071 0.00175 2.05721 A16 2.12971 -0.00018 -0.00122 -0.00058 -0.00180 2.12791 A17 2.09675 0.00006 0.00037 0.00032 0.00069 2.09743 A18 2.08637 -0.00005 -0.00047 -0.00013 -0.00060 2.08577 A19 2.10002 -0.00001 0.00011 -0.00019 -0.00007 2.09995 A20 2.09941 -0.00002 -0.00029 -0.00016 -0.00045 2.09896 A21 2.08351 0.00000 0.00009 0.00007 0.00017 2.08368 A22 2.10021 0.00002 0.00019 0.00010 0.00029 2.10050 A23 2.08276 0.00004 -0.00005 -0.00006 -0.00011 2.08266 A24 2.10262 -0.00002 0.00005 0.00014 0.00018 2.10280 A25 2.09772 -0.00002 0.00000 -0.00007 -0.00007 2.09765 A26 2.11752 0.00010 0.00054 0.00048 0.00102 2.11855 A27 2.06261 -0.00013 -0.00018 -0.00105 -0.00123 2.06138 A28 2.10306 0.00004 -0.00036 0.00057 0.00020 2.10326 A29 1.90371 -0.00010 0.00016 -0.00067 -0.00051 1.90320 D1 -0.39838 -0.00031 -0.00073 -0.01707 -0.01780 -0.41619 D2 -2.47867 -0.00023 -0.00129 -0.01535 -0.01664 -2.49531 D3 1.73013 -0.00028 0.00003 -0.01726 -0.01723 1.71290 D4 -0.22947 -0.00011 0.00499 -0.00562 -0.00063 -0.23010 D5 2.88320 0.00036 0.00667 -0.00561 0.00105 2.88426 D6 -1.00371 0.00053 0.00924 0.00385 0.01309 -0.99061 D7 2.25619 0.00041 0.00756 0.00115 0.00870 2.26489 D8 2.16748 0.00006 0.00752 0.00384 0.01136 2.17884 D9 -0.85581 -0.00006 0.00584 0.00113 0.00697 -0.84884 D10 -3.05479 -0.00013 -0.00036 -0.00432 -0.00468 -3.05948 D11 0.06381 0.00007 -0.00003 -0.00241 -0.00244 0.06137 D12 -0.03257 0.00001 0.00120 -0.00157 -0.00037 -0.03294 D13 3.08603 0.00020 0.00153 0.00034 0.00187 3.08791 D14 3.07613 0.00009 0.00086 0.00297 0.00383 3.07996 D15 -0.06296 0.00012 0.00089 0.00355 0.00444 -0.05853 D16 0.04726 -0.00006 -0.00106 0.00029 -0.00077 0.04649 D17 -3.09183 -0.00003 -0.00103 0.00087 -0.00016 -3.09199 D18 0.00311 0.00004 -0.00073 0.00164 0.00091 0.00403 D19 3.13424 0.00009 -0.00044 0.00218 0.00174 3.13598 D20 -3.11448 -0.00016 -0.00110 -0.00037 -0.00148 -3.11596 D21 0.01664 -0.00011 -0.00082 0.00017 -0.00064 0.01600 D22 -3.07648 -0.00010 -0.00270 0.00113 -0.00157 -3.07805 D23 0.04168 0.00010 -0.00234 0.00309 0.00075 0.04242 D24 0.01289 -0.00004 0.00012 -0.00038 -0.00026 0.01263 D25 -3.13997 0.00001 -0.00006 0.00049 0.00044 -3.13953 D26 -3.11815 -0.00008 -0.00017 -0.00093 -0.00110 -3.11924 D27 0.01218 -0.00003 -0.00034 -0.00006 -0.00040 0.01178 D28 0.00120 -0.00001 0.00002 -0.00091 -0.00088 0.00031 D29 3.12916 0.00001 -0.00001 -0.00045 -0.00047 3.12869 D30 -3.12902 -0.00006 0.00020 -0.00179 -0.00159 -3.13061 D31 -0.00106 -0.00004 0.00016 -0.00133 -0.00117 -0.00223 D32 -0.03180 0.00006 0.00045 0.00094 0.00139 -0.03042 D33 3.10723 0.00003 0.00042 0.00035 0.00076 3.10800 D34 3.12338 0.00004 0.00048 0.00049 0.00097 3.12435 D35 -0.02077 0.00001 0.00046 -0.00011 0.00035 -0.02042 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.033560 0.001800 NO RMS Displacement 0.010147 0.001200 NO Predicted change in Energy=-1.928717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419707 0.600398 0.261008 2 8 0 0.042837 -0.311060 1.299323 3 6 0 0.909328 -0.746178 2.243910 4 6 0 2.387189 -0.518991 2.070926 5 6 0 3.116456 -0.965917 0.955063 6 6 0 4.504940 -0.803134 0.910842 7 6 0 5.173901 -0.201216 1.974998 8 6 0 4.465410 0.229457 3.098103 9 6 0 3.084775 0.050941 3.143603 10 1 0 2.518942 0.350275 4.020472 11 1 0 4.984362 0.687910 3.934136 12 1 0 6.252444 -0.079490 1.926337 13 1 0 5.059088 -1.158145 0.043537 14 8 0 2.427355 -1.578127 -0.055890 15 1 0 3.056472 -1.883857 -0.727922 16 8 0 0.471516 -1.289757 3.232388 17 1 0 1.289443 1.201679 0.544478 18 1 0 -0.440389 1.257057 0.107694 19 1 0 0.637874 0.051605 -0.657463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432091 0.000000 3 C 2.446404 1.353653 0.000000 4 C 2.898245 2.476811 1.505195 0.000000 5 C 3.194920 3.161406 2.565312 1.405960 0.000000 6 C 4.368216 4.505931 3.835198 2.431337 1.398692 7 C 5.116903 5.176525 4.307654 2.806411 2.420354 8 C 4.955241 4.804885 3.785133 2.436035 2.800217 9 C 3.964069 3.575724 2.485441 1.400744 2.413444 10 H 4.313110 3.738062 2.636141 2.138623 3.389117 11 H 5.859659 5.688484 4.638898 3.416645 3.885755 12 H 6.103801 6.245478 5.393906 3.892848 3.400522 13 H 4.966248 5.239974 4.715068 3.414362 2.154449 14 O 2.979438 3.021256 2.878476 2.376285 1.368096 15 H 3.755268 3.957955 3.838792 3.185020 1.917981 16 O 3.521998 2.208700 1.210061 2.369151 3.505252 17 H 1.094685 2.100523 2.612796 2.548686 2.864443 18 H 1.092918 2.027924 3.224608 3.873477 4.279111 19 H 1.091952 2.077163 3.021276 3.290865 3.127133 6 7 8 9 10 6 C 0.000000 7 C 1.393643 0.000000 8 C 2.419074 1.395996 0.000000 9 C 2.780563 2.407004 1.392871 0.000000 10 H 3.865791 3.396603 2.157336 1.085665 0.000000 11 H 3.404903 2.159790 1.085560 2.153858 2.489929 12 H 2.146780 1.086481 2.159161 3.396009 4.302225 13 H 1.088729 2.158572 3.407090 3.869135 4.954158 14 O 2.418996 3.682920 4.167577 3.650043 4.510415 15 H 2.439584 3.823684 4.592349 4.328157 5.275180 16 O 4.679197 4.987822 4.275188 2.938448 2.739111 17 H 3.806957 4.370757 4.189628 3.361974 3.784057 18 H 5.417168 6.093736 5.836554 4.806062 4.988959 19 H 4.259620 5.250648 5.365253 4.520556 5.050811 11 12 13 14 15 11 H 0.000000 12 H 2.495635 0.000000 13 H 4.307002 2.476395 0.000000 14 O 5.252953 4.561408 2.666887 0.000000 15 H 5.662643 4.529357 2.265453 0.969993 0.000000 16 O 4.976886 6.048938 5.588552 3.836826 4.766446 17 H 5.040453 5.308701 4.475482 3.063105 3.776497 18 H 6.662845 7.063132 6.006793 4.035961 4.774058 19 H 6.354497 6.181959 4.637029 2.494025 3.098483 16 17 18 19 16 O 0.000000 17 H 3.755146 0.000000 18 H 4.132982 1.784983 0.000000 19 H 4.117994 1.786583 1.789198 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139784 0.900482 1.282604 2 8 0 -2.371997 -0.031605 0.220448 3 6 0 -1.380691 -0.755170 -0.350640 4 6 0 0.057889 -0.395406 -0.092434 5 6 0 0.601098 0.873717 -0.358847 6 6 0 1.969652 1.103955 -0.184518 7 6 0 2.803346 0.075058 0.249725 8 6 0 2.281462 -1.195482 0.499063 9 6 0 0.920563 -1.423367 0.309030 10 1 0 0.499878 -2.411640 0.467165 11 1 0 2.929639 -2.002618 0.825925 12 1 0 3.864151 0.268596 0.382678 13 1 0 2.379192 2.089613 -0.399194 14 8 0 -0.244631 1.849165 -0.811540 15 1 0 0.269518 2.648072 -1.007206 16 8 0 -1.673773 -1.704102 -1.041927 17 1 0 -1.225995 0.664591 1.837293 18 1 0 -3.000692 0.818576 1.950885 19 1 0 -2.073680 1.914422 0.882710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8199485 0.9304711 0.7353982 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1326919359 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.19D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001495 0.000379 -0.000069 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324462209 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571902 0.000213907 0.000124518 2 8 -0.000324085 0.000297855 -0.000124222 3 6 0.000303273 0.000235585 -0.000107139 4 6 -0.000201877 -0.000173793 -0.000321427 5 6 0.000028792 0.000006907 0.000094242 6 6 0.000065228 0.000077007 0.000052905 7 6 -0.000024366 -0.000072388 -0.000080529 8 6 -0.000092373 0.000020435 -0.000003470 9 6 0.000258620 0.000095388 0.000126060 10 1 -0.000013452 -0.000024384 -0.000040314 11 1 0.000003831 -0.000018807 -0.000008474 12 1 -0.000001538 0.000019479 -0.000013012 13 1 -0.000018895 0.000016039 -0.000001720 14 8 -0.000078310 0.000055087 -0.000034197 15 1 0.000017733 -0.000010918 0.000031562 16 8 -0.000207793 -0.000104178 0.000097371 17 1 -0.000526480 -0.000255961 -0.000067413 18 1 0.000090524 -0.000305029 0.000141274 19 1 0.000149267 -0.000072231 0.000133987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571902 RMS 0.000170644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816778 RMS 0.000163555 Search for a local minimum. Step number 15 out of a maximum of 93 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 9 10 11 12 13 14 15 DE= -2.87D-05 DEPred=-1.93D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 5.5004D-01 1.1516D-01 Trust test= 1.49D+00 RLast= 3.84D-02 DXMaxT set to 3.27D-01 ITU= 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00424 0.01209 0.01478 0.01992 0.02037 Eigenvalues --- 0.02080 0.02098 0.02139 0.02196 0.02209 Eigenvalues --- 0.02224 0.02412 0.03890 0.07267 0.09992 Eigenvalues --- 0.10380 0.15767 0.15949 0.15985 0.15998 Eigenvalues --- 0.16008 0.16018 0.16451 0.17018 0.21392 Eigenvalues --- 0.22031 0.22883 0.24168 0.24500 0.24767 Eigenvalues --- 0.26670 0.30966 0.33822 0.34131 0.34794 Eigenvalues --- 0.34897 0.35220 0.35321 0.35915 0.38660 Eigenvalues --- 0.41194 0.41988 0.43304 0.45593 0.46625 Eigenvalues --- 0.47327 0.51286 0.52636 0.53331 0.58107 Eigenvalues --- 0.97003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.60867429D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.21160 -1.57952 -0.29872 -0.33336 Iteration 1 RMS(Cart)= 0.03063090 RMS(Int)= 0.00115038 Iteration 2 RMS(Cart)= 0.00119861 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70626 -0.00043 -0.00205 0.00101 -0.00104 2.70522 R2 2.06865 -0.00057 -0.00154 0.00004 -0.00151 2.06715 R3 2.06532 -0.00027 -0.00178 0.00010 -0.00168 2.06363 R4 2.06349 -0.00005 -0.00049 -0.00015 -0.00064 2.06285 R5 2.55803 -0.00016 -0.00125 0.00027 -0.00098 2.55705 R6 2.84441 -0.00004 -0.00091 -0.00025 -0.00117 2.84324 R7 2.28668 0.00020 0.00104 -0.00013 0.00091 2.28760 R8 2.65688 -0.00009 0.00096 -0.00067 0.00029 2.65717 R9 2.64702 0.00016 0.00063 0.00021 0.00084 2.64786 R10 2.64315 0.00000 0.00027 -0.00017 0.00010 2.64324 R11 2.58533 0.00001 0.00090 -0.00018 0.00071 2.58604 R12 2.63360 -0.00011 -0.00033 -0.00014 -0.00047 2.63313 R13 2.05740 -0.00001 0.00003 0.00000 0.00002 2.05742 R14 2.63805 0.00002 -0.00007 0.00016 0.00008 2.63813 R15 2.05315 0.00000 -0.00004 0.00001 -0.00003 2.05312 R16 2.63215 -0.00007 -0.00056 -0.00013 -0.00069 2.63145 R17 2.05141 -0.00001 -0.00002 -0.00002 -0.00004 2.05137 R18 2.05161 -0.00003 0.00008 -0.00006 0.00002 2.05163 R19 1.83302 -0.00001 -0.00001 0.00005 0.00004 1.83306 A1 1.95080 -0.00001 -0.00040 -0.00074 -0.00114 1.94966 A2 1.85147 -0.00028 -0.00310 -0.00141 -0.00451 1.84696 A3 1.92043 -0.00007 0.00088 0.00192 0.00280 1.92324 A4 1.90875 0.00010 -0.00118 0.00026 -0.00092 1.90783 A5 1.91254 0.00006 -0.00043 0.00072 0.00029 1.91282 A6 1.91900 0.00020 0.00427 -0.00084 0.00343 1.92243 A7 2.14369 -0.00082 -0.00244 -0.00120 -0.00364 2.14005 A8 2.09414 -0.00045 -0.00070 0.00001 -0.00069 2.09345 A9 2.07467 0.00006 0.00087 -0.00031 0.00056 2.07523 A10 2.11405 0.00040 -0.00014 0.00032 0.00018 2.11423 A11 2.15617 -0.00010 0.00311 0.00030 0.00341 2.15958 A12 2.05146 0.00018 -0.00114 -0.00043 -0.00158 2.04989 A13 2.07009 -0.00007 -0.00131 -0.00010 -0.00141 2.06867 A14 2.09787 0.00006 -0.00013 0.00029 0.00016 2.09803 A15 2.05721 -0.00007 0.00189 -0.00007 0.00181 2.05903 A16 2.12791 0.00002 -0.00166 -0.00029 -0.00195 2.12596 A17 2.09743 0.00001 0.00081 -0.00010 0.00071 2.09814 A18 2.08577 -0.00002 -0.00040 -0.00010 -0.00050 2.08527 A19 2.09995 0.00001 -0.00039 0.00019 -0.00020 2.09974 A20 2.09896 0.00000 -0.00045 -0.00004 -0.00050 2.09846 A21 2.08368 0.00000 0.00019 -0.00002 0.00017 2.08385 A22 2.10050 0.00000 0.00028 0.00006 0.00034 2.10084 A23 2.08266 0.00001 -0.00013 -0.00005 -0.00018 2.08247 A24 2.10280 -0.00001 0.00032 -0.00004 0.00028 2.10309 A25 2.09765 0.00000 -0.00018 0.00008 -0.00010 2.09755 A26 2.11855 0.00000 0.00123 -0.00005 0.00118 2.11972 A27 2.06138 -0.00004 -0.00234 0.00009 -0.00226 2.05912 A28 2.10326 0.00004 0.00111 -0.00003 0.00108 2.10433 A29 1.90320 -0.00005 -0.00144 0.00015 -0.00129 1.90192 D1 -0.41619 -0.00026 -0.03794 -0.03431 -0.07224 -0.48843 D2 -2.49531 -0.00020 -0.03438 -0.03335 -0.06774 -2.56305 D3 1.71290 -0.00024 -0.03814 -0.03256 -0.07070 1.64221 D4 -0.23010 -0.00014 -0.01026 -0.00867 -0.01894 -0.24904 D5 2.88426 0.00006 -0.00931 -0.00738 -0.01669 2.86757 D6 -0.99061 0.00021 0.01372 0.00246 0.01619 -0.97443 D7 2.26489 0.00017 0.00706 0.00483 0.01188 2.27677 D8 2.17884 0.00002 0.01273 0.00115 0.01388 2.19272 D9 -0.84884 -0.00002 0.00606 0.00352 0.00958 -0.83926 D10 -3.05948 -0.00006 -0.00953 0.00189 -0.00766 -3.06714 D11 0.06137 -0.00001 -0.00480 -0.00168 -0.00649 0.05488 D12 -0.03294 0.00000 -0.00279 -0.00053 -0.00332 -0.03626 D13 3.08791 0.00004 0.00193 -0.00409 -0.00215 3.08575 D14 3.07996 0.00003 0.00658 -0.00092 0.00564 3.08560 D15 -0.05853 0.00003 0.00801 -0.00193 0.00606 -0.05247 D16 0.04649 -0.00001 -0.00006 0.00130 0.00124 0.04773 D17 -3.09199 0.00000 0.00136 0.00029 0.00166 -3.09034 D18 0.00403 0.00002 0.00335 -0.00038 0.00296 0.00699 D19 3.13598 0.00003 0.00468 -0.00135 0.00333 3.13931 D20 -3.11596 -0.00003 -0.00162 0.00333 0.00171 -3.11425 D21 0.01600 -0.00002 -0.00029 0.00236 0.00207 0.01807 D22 -3.07805 -0.00001 0.00155 0.00449 0.00603 -3.07201 D23 0.04242 0.00004 0.00638 0.00086 0.00725 0.04967 D24 0.01263 -0.00001 -0.00094 0.00054 -0.00040 0.01224 D25 -3.13953 0.00001 0.00101 -0.00048 0.00053 -3.13901 D26 -3.11924 -0.00002 -0.00228 0.00152 -0.00076 -3.12001 D27 0.01178 -0.00001 -0.00034 0.00049 0.00016 0.01193 D28 0.00031 0.00000 -0.00192 0.00022 -0.00170 -0.00139 D29 3.12869 0.00000 -0.00085 -0.00059 -0.00145 3.12724 D30 -3.13061 -0.00002 -0.00389 0.00125 -0.00263 -3.13324 D31 -0.00223 -0.00002 -0.00282 0.00044 -0.00238 -0.00461 D32 -0.03042 0.00001 0.00240 -0.00115 0.00124 -0.02917 D33 3.10800 0.00001 0.00094 -0.00011 0.00081 3.10881 D34 3.12435 0.00001 0.00133 -0.00034 0.00099 3.12534 D35 -0.02042 0.00000 -0.00013 0.00069 0.00056 -0.01986 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.161097 0.001800 NO RMS Displacement 0.030727 0.001200 NO Predicted change in Energy=-2.548593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424166 0.603331 0.264209 2 8 0 0.043437 -0.310590 1.298181 3 6 0 0.907171 -0.738380 2.247880 4 6 0 2.385457 -0.520875 2.071484 5 6 0 3.112522 -0.967198 0.953752 6 6 0 4.500826 -0.803417 0.906073 7 6 0 5.173177 -0.204495 1.969456 8 6 0 4.467781 0.222901 3.095813 9 6 0 3.087421 0.045740 3.143643 10 1 0 2.522719 0.342789 4.022032 11 1 0 4.988903 0.677944 3.932333 12 1 0 6.251429 -0.081763 1.917360 13 1 0 5.052224 -1.155351 0.035752 14 8 0 2.423249 -1.579096 -0.057783 15 1 0 3.053708 -1.888190 -0.727041 16 8 0 0.466954 -1.269697 3.242531 17 1 0 1.240238 1.258141 0.583331 18 1 0 -0.462854 1.206003 0.058037 19 1 0 0.723123 0.055649 -0.631499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431539 0.000000 3 C 2.443038 1.353133 0.000000 4 C 2.894261 2.475333 1.504578 0.000000 5 C 3.188932 3.157380 2.567236 1.406113 0.000000 6 C 4.360056 4.501660 3.836540 2.431625 1.398745 7 C 5.110142 5.174562 4.308290 2.807470 2.420675 8 C 4.951114 4.805300 3.784309 2.436909 2.800266 9 C 3.961688 3.577504 2.484095 1.401189 2.412943 10 H 4.311965 3.740736 2.631831 2.137614 3.387960 11 H 5.856408 5.689779 4.637229 3.417287 3.885774 12 H 6.095839 6.242988 5.394579 3.893881 3.400775 13 H 4.956215 5.234051 4.716868 3.414441 2.154198 14 O 2.977078 3.018485 2.884681 2.378032 1.368473 15 H 3.755628 3.956271 3.844457 3.185569 1.917485 16 O 3.518588 2.209015 1.210544 2.369122 3.511274 17 H 1.093886 2.098632 2.620640 2.586702 2.931688 18 H 1.092029 2.023448 3.233111 3.892166 4.278835 19 H 1.091615 2.078405 2.992521 3.225191 3.044416 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.418549 1.396041 0.000000 9 C 2.779478 2.406597 1.392504 0.000000 10 H 3.864699 3.396691 2.157665 1.085677 0.000000 11 H 3.404541 2.159986 1.085540 2.153450 2.490469 12 H 2.146647 1.086464 2.159391 3.395728 4.302692 13 H 1.088741 2.158233 3.406630 3.868082 4.953105 14 O 2.418062 3.682571 4.168030 3.651074 4.510923 15 H 2.436790 3.820742 4.590263 4.327056 5.273795 16 O 4.684931 4.990381 4.272703 2.933769 2.726519 17 H 3.871127 4.419124 4.219162 3.381893 3.782498 18 H 5.421721 6.116198 5.874159 4.844753 5.037067 19 H 4.168113 5.160971 5.286142 4.454402 4.997634 11 12 13 14 15 11 H 0.000000 12 H 2.496245 0.000000 13 H 4.306777 2.476113 0.000000 14 O 5.253364 4.560500 2.664548 0.000000 15 H 5.660370 4.525644 2.261187 0.970013 0.000000 16 O 4.971635 6.052059 5.596535 3.849012 4.778214 17 H 5.060131 5.356026 4.544890 3.140136 3.860718 18 H 6.708999 7.084986 5.999381 4.012453 4.749378 19 H 6.277953 6.089149 4.544542 2.427338 3.036325 16 17 18 19 16 O 0.000000 17 H 3.749570 0.000000 18 H 4.139400 1.783024 0.000000 19 H 4.102471 1.785835 1.790340 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133497 0.903840 1.280699 2 8 0 -2.371199 -0.022769 0.215713 3 6 0 -1.382958 -0.755525 -0.347683 4 6 0 0.056014 -0.395478 -0.095730 5 6 0 0.601148 0.873551 -0.359449 6 6 0 1.969418 1.102658 -0.181029 7 6 0 2.802362 0.072630 0.251166 8 6 0 2.279624 -1.198676 0.495000 9 6 0 0.919009 -1.424688 0.303390 10 1 0 0.496317 -2.412735 0.457625 11 1 0 2.926899 -2.007649 0.819027 12 1 0 3.862738 0.265972 0.387645 13 1 0 2.379247 2.089259 -0.390824 14 8 0 -0.241028 1.852396 -0.812575 15 1 0 0.277605 2.647857 -1.010531 16 8 0 -1.678990 -1.711355 -1.028985 17 1 0 -1.268287 0.613697 1.883871 18 1 0 -3.031215 0.880021 1.902038 19 1 0 -1.980283 1.907522 0.879738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8189439 0.9322296 0.7349701 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.2255736972 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.19D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000506 0.000007 0.000947 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324504726 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434538 0.000040998 -0.000183982 2 8 -0.000698516 0.000094217 0.000349691 3 6 0.000223056 -0.000521316 0.000383256 4 6 0.000310460 0.000126162 -0.000281310 5 6 -0.000210534 0.000113631 -0.000096304 6 6 0.000093162 -0.000019592 0.000010125 7 6 -0.000034084 0.000000934 -0.000034018 8 6 0.000014726 0.000034894 0.000037071 9 6 -0.000190738 -0.000035742 0.000125682 10 1 0.000110164 0.000052603 0.000000829 11 1 0.000023409 0.000024403 -0.000025145 12 1 0.000011415 -0.000018596 0.000016255 13 1 -0.000009770 -0.000033452 0.000017011 14 8 0.000128893 -0.000062888 0.000166935 15 1 -0.000038469 -0.000035486 -0.000029600 16 8 -0.000015016 0.000115057 -0.000312532 17 1 0.000091616 0.000095796 0.000175305 18 1 -0.000174880 -0.000065811 -0.000191653 19 1 -0.000069433 0.000094188 -0.000127616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698516 RMS 0.000185887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485308 RMS 0.000121363 Search for a local minimum. Step number 16 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 DE= -4.25D-05 DEPred=-2.55D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.5004D-01 3.8605D-01 Trust test= 1.67D+00 RLast= 1.29D-01 DXMaxT set to 3.86D-01 ITU= 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00190 0.01233 0.01453 0.01981 0.02064 Eigenvalues --- 0.02085 0.02111 0.02143 0.02199 0.02210 Eigenvalues --- 0.02224 0.02506 0.03674 0.07254 0.09978 Eigenvalues --- 0.10672 0.15809 0.15942 0.15985 0.15999 Eigenvalues --- 0.16021 0.16031 0.16669 0.17394 0.20909 Eigenvalues --- 0.22021 0.22940 0.23877 0.24569 0.24809 Eigenvalues --- 0.26494 0.30632 0.33861 0.34337 0.34869 Eigenvalues --- 0.35148 0.35219 0.35324 0.35831 0.39166 Eigenvalues --- 0.41769 0.42862 0.43729 0.45634 0.46632 Eigenvalues --- 0.47378 0.50697 0.52012 0.53330 0.59937 Eigenvalues --- 0.98330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.98358353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82152 -1.77994 0.97415 -0.09658 0.08085 Iteration 1 RMS(Cart)= 0.03124346 RMS(Int)= 0.00096893 Iteration 2 RMS(Cart)= 0.00103620 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70522 0.00042 0.00052 0.00070 0.00122 2.70644 R2 2.06715 0.00018 0.00029 0.00003 0.00031 2.06746 R3 2.06363 0.00014 -0.00056 0.00005 -0.00051 2.06313 R4 2.06285 0.00004 -0.00038 0.00027 -0.00011 2.06275 R5 2.55705 0.00033 -0.00052 0.00085 0.00033 2.55738 R6 2.84324 0.00023 -0.00143 0.00131 -0.00012 2.84312 R7 2.28760 -0.00030 0.00036 -0.00041 -0.00005 2.28755 R8 2.65717 -0.00008 -0.00019 0.00019 0.00000 2.65717 R9 2.64786 0.00009 0.00016 0.00016 0.00032 2.64818 R10 2.64324 0.00005 -0.00006 0.00010 0.00004 2.64328 R11 2.58604 -0.00010 0.00057 -0.00011 0.00047 2.58651 R12 2.63313 -0.00001 -0.00002 -0.00001 -0.00003 2.63310 R13 2.05742 -0.00001 0.00001 -0.00005 -0.00004 2.05738 R14 2.63813 0.00002 0.00013 -0.00006 0.00007 2.63820 R15 2.05312 0.00001 -0.00001 0.00002 0.00001 2.05313 R16 2.63145 0.00005 -0.00020 0.00014 -0.00006 2.63139 R17 2.05137 0.00000 -0.00001 0.00001 0.00000 2.05137 R18 2.05163 -0.00004 0.00005 -0.00007 -0.00002 2.05161 R19 1.83306 0.00001 0.00001 0.00003 0.00004 1.83310 A1 1.94966 -0.00016 -0.00078 -0.00148 -0.00226 1.94739 A2 1.84696 -0.00003 -0.00170 -0.00130 -0.00300 1.84396 A3 1.92324 0.00021 0.00182 0.00208 0.00389 1.92713 A4 1.90783 0.00010 -0.00098 0.00117 0.00019 1.90802 A5 1.91282 0.00007 0.00010 0.00108 0.00118 1.91400 A6 1.92243 -0.00021 0.00152 -0.00166 -0.00015 1.92228 A7 2.14005 -0.00049 -0.00426 -0.00342 -0.00768 2.13237 A8 2.09345 -0.00007 -0.00246 -0.00051 -0.00298 2.09047 A9 2.07523 -0.00013 0.00122 -0.00032 0.00090 2.07614 A10 2.11423 0.00019 0.00123 0.00084 0.00207 2.11630 A11 2.15958 -0.00007 -0.00091 -0.00029 -0.00119 2.15838 A12 2.04989 0.00002 0.00093 0.00031 0.00126 2.05114 A13 2.06867 0.00005 -0.00011 0.00026 0.00015 2.06883 A14 2.09803 0.00000 0.00004 -0.00014 -0.00010 2.09793 A15 2.05903 -0.00002 -0.00003 0.00028 0.00025 2.05928 A16 2.12596 0.00002 -0.00005 -0.00012 -0.00017 2.12579 A17 2.09814 -0.00002 0.00000 -0.00003 -0.00003 2.09811 A18 2.08527 0.00000 0.00004 0.00000 0.00004 2.08531 A19 2.09974 0.00002 -0.00005 0.00003 -0.00001 2.09973 A20 2.09846 0.00003 -0.00001 0.00017 0.00015 2.09861 A21 2.08385 -0.00001 -0.00001 0.00001 0.00001 2.08386 A22 2.10084 -0.00002 0.00002 -0.00018 -0.00016 2.10068 A23 2.08247 0.00000 -0.00009 0.00006 -0.00003 2.08244 A24 2.10309 -0.00003 0.00006 -0.00022 -0.00016 2.10293 A25 2.09755 0.00003 0.00002 0.00016 0.00019 2.09774 A26 2.11972 -0.00007 0.00008 -0.00024 -0.00016 2.11956 A27 2.05912 0.00014 -0.00078 0.00092 0.00015 2.05927 A28 2.10433 -0.00008 0.00070 -0.00068 0.00002 2.10435 A29 1.90192 0.00010 -0.00054 0.00076 0.00022 1.90214 D1 -0.48843 -0.00015 -0.04247 -0.02378 -0.06624 -0.55468 D2 -2.56305 -0.00018 -0.03982 -0.02360 -0.06342 -2.62647 D3 1.64221 -0.00002 -0.04160 -0.02197 -0.06356 1.57865 D4 -0.24904 -0.00003 -0.01563 0.00268 -0.01295 -0.26199 D5 2.86757 -0.00013 -0.01608 0.00300 -0.01307 2.85450 D6 -0.97443 -0.00022 -0.00303 -0.00604 -0.00908 -0.98350 D7 2.27677 -0.00019 -0.00227 -0.00915 -0.01141 2.26537 D8 2.19272 -0.00012 -0.00258 -0.00635 -0.00893 2.18379 D9 -0.83926 -0.00009 -0.00181 -0.00946 -0.01126 -0.85053 D10 -3.06714 0.00004 -0.00216 -0.00065 -0.00280 -3.06993 D11 0.05488 -0.00006 -0.00414 0.00006 -0.00407 0.05081 D12 -0.03626 0.00001 -0.00287 0.00249 -0.00038 -0.03664 D13 3.08575 -0.00010 -0.00484 0.00320 -0.00165 3.08410 D14 3.08560 -0.00001 0.00160 0.00116 0.00278 3.08838 D15 -0.05247 -0.00004 0.00107 0.00075 0.00184 -0.05064 D16 0.04773 0.00003 0.00241 -0.00174 0.00066 0.04840 D17 -3.09034 0.00000 0.00188 -0.00216 -0.00028 -3.09062 D18 0.00699 -0.00003 0.00159 -0.00160 -0.00001 0.00698 D19 3.13931 -0.00005 0.00105 -0.00113 -0.00009 3.13923 D20 -3.11425 0.00007 0.00365 -0.00235 0.00131 -3.11294 D21 0.01807 0.00005 0.00311 -0.00188 0.00123 0.01930 D22 -3.07201 0.00006 0.00635 0.00039 0.00675 -3.06527 D23 0.04967 -0.00004 0.00434 0.00112 0.00545 0.05512 D24 0.01224 0.00002 0.00023 -0.00011 0.00012 0.01236 D25 -3.13901 0.00000 0.00014 0.00026 0.00039 -3.13861 D26 -3.12001 0.00004 0.00078 -0.00058 0.00020 -3.11981 D27 0.01193 0.00002 0.00069 -0.00021 0.00047 0.01241 D28 -0.00139 0.00001 -0.00071 0.00087 0.00015 -0.00124 D29 3.12724 0.00000 -0.00108 0.00109 0.00001 3.12726 D30 -3.13324 0.00004 -0.00062 0.00050 -0.00012 -3.13336 D31 -0.00461 0.00003 -0.00099 0.00072 -0.00026 -0.00487 D32 -0.02917 -0.00004 -0.00064 0.00008 -0.00055 -0.02972 D33 3.10881 0.00000 -0.00010 0.00051 0.00042 3.10923 D34 3.12534 -0.00003 -0.00027 -0.00014 -0.00041 3.12493 D35 -0.01986 0.00001 0.00027 0.00029 0.00056 -0.01930 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.157984 0.001800 NO RMS Displacement 0.031371 0.001200 NO Predicted change in Energy=-1.818459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433677 0.619130 0.279044 2 8 0 0.043456 -0.312234 1.294642 3 6 0 0.904773 -0.745975 2.244084 4 6 0 2.382873 -0.527420 2.067971 5 6 0 3.109951 -0.978062 0.951979 6 6 0 4.497743 -0.810518 0.901899 7 6 0 5.169403 -0.203565 1.961134 8 6 0 4.464081 0.228155 3.085932 9 6 0 3.084365 0.047017 3.136488 10 1 0 2.519757 0.347721 4.013679 11 1 0 4.985006 0.689476 3.919129 12 1 0 6.247195 -0.077646 1.907076 13 1 0 5.049298 -1.165871 0.033093 14 8 0 2.421677 -1.599232 -0.054909 15 1 0 3.052827 -1.915539 -0.720168 16 8 0 0.462830 -1.281780 3.235524 17 1 0 1.196924 1.313859 0.642027 18 1 0 -0.470910 1.175905 0.026728 19 1 0 0.806724 0.090024 -0.599809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432184 0.000000 3 C 2.438612 1.353307 0.000000 4 C 2.883436 2.473300 1.504513 0.000000 5 C 3.188465 3.156602 2.566361 1.406114 0.000000 6 C 4.352985 4.499246 3.836022 2.431573 1.398766 7 C 5.092480 5.170237 4.308287 2.807320 2.420657 8 C 4.927032 4.800278 3.785011 2.436917 2.800425 9 C 3.939346 3.573316 2.485124 1.401356 2.413197 10 H 4.286361 3.736411 2.633592 2.137847 3.388220 11 H 5.828359 5.684213 4.638383 3.417414 3.885935 12 H 6.077251 6.238309 5.394601 3.893735 3.400774 13 H 4.954864 5.232462 4.716130 3.414407 2.154227 14 O 2.997465 3.022183 2.883473 2.378425 1.368721 15 H 3.779274 3.960601 3.843020 3.185817 1.917864 16 O 3.514979 2.209732 1.210517 2.370401 3.509141 17 H 1.094053 2.097755 2.625806 2.613446 3.001441 18 H 1.091759 2.021567 3.240801 3.900265 4.279980 19 H 1.091558 2.081667 2.965845 3.159515 2.975518 6 7 8 9 10 6 C 0.000000 7 C 1.393376 0.000000 8 C 2.418671 1.396077 0.000000 9 C 2.779638 2.406580 1.392474 0.000000 10 H 3.864857 3.396687 2.157640 1.085666 0.000000 11 H 3.404568 2.159923 1.085540 2.153536 2.490621 12 H 2.146641 1.086469 2.159331 3.395657 4.302617 13 H 1.088721 2.158194 3.406701 3.868219 4.953242 14 O 2.418182 3.682705 4.168410 3.651617 4.511502 15 H 2.437203 3.821012 4.590583 4.327403 5.274070 16 O 4.684914 4.993841 4.279286 2.940741 2.737105 17 H 3.933944 4.452326 4.222054 3.374856 3.748513 18 H 5.422113 6.120293 5.883119 4.856436 5.052301 19 H 4.085306 5.067306 5.194230 4.376004 4.927997 11 12 13 14 15 11 H 0.000000 12 H 2.495987 0.000000 13 H 4.306707 2.476087 0.000000 14 O 5.253744 4.560615 2.664571 0.000000 15 H 5.660609 4.525954 2.261703 0.970036 0.000000 16 O 4.980286 6.055873 5.595059 3.842500 4.770454 17 H 5.047655 5.389051 4.621758 3.236022 3.965975 18 H 6.719704 7.088021 5.996387 4.009377 4.746746 19 H 6.183703 5.992605 4.469594 2.399703 3.013593 16 17 18 19 16 O 0.000000 17 H 3.741986 0.000000 18 H 4.148307 1.783058 0.000000 19 H 4.087773 1.786669 1.789982 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113989 0.888659 1.305175 2 8 0 -2.370001 -0.010408 0.220147 3 6 0 -1.388753 -0.743859 -0.354868 4 6 0 0.052233 -0.393528 -0.101125 5 6 0 0.603992 0.873276 -0.361753 6 6 0 1.972849 1.095661 -0.179206 7 6 0 2.799630 0.061138 0.254028 8 6 0 2.270346 -1.208098 0.494709 9 6 0 0.909322 -1.427608 0.298723 10 1 0 0.481548 -2.413786 0.450814 11 1 0 2.913099 -2.020348 0.819544 12 1 0 3.860471 0.249328 0.394091 13 1 0 2.387992 2.080510 -0.386669 14 8 0 -0.231957 1.856558 -0.817541 15 1 0 0.291809 2.647881 -1.018656 16 8 0 -1.692780 -1.690079 -1.045946 17 1 0 -1.295015 0.533212 1.937545 18 1 0 -3.035956 0.915430 1.889296 19 1 0 -1.879835 1.885353 0.926662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8163218 0.9313581 0.7378478 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.2808581919 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.19D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003107 -0.000530 0.002482 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324532787 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362315 0.000062189 -0.000072659 2 8 -0.000580529 0.000255722 0.000323911 3 6 0.000037349 -0.000601803 0.000520922 4 6 0.000482733 0.000142641 -0.000103231 5 6 -0.000130750 -0.000074361 -0.000055134 6 6 0.000023377 -0.000023252 0.000039451 7 6 -0.000008168 0.000058985 0.000005350 8 6 0.000096141 -0.000004419 -0.000001074 9 6 -0.000357961 -0.000076566 -0.000058674 10 1 0.000103794 0.000051050 0.000040678 11 1 0.000010992 0.000020250 -0.000013684 12 1 0.000009899 -0.000028604 0.000017340 13 1 -0.000007089 -0.000038077 0.000010331 14 8 0.000043571 0.000068828 0.000173337 15 1 -0.000038784 0.000015448 -0.000022879 16 8 0.000167172 0.000090353 -0.000437164 17 1 0.000024288 0.000122216 0.000084576 18 1 -0.000152933 -0.000033045 -0.000255448 19 1 -0.000085416 -0.000007556 -0.000195951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601803 RMS 0.000195035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487339 RMS 0.000121041 Search for a local minimum. Step number 17 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 DE= -2.81D-05 DEPred=-1.82D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 6.4925D-01 3.4774D-01 Trust test= 1.54D+00 RLast= 1.16D-01 DXMaxT set to 3.86D-01 ITU= 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00088 0.01110 0.01453 0.01998 0.02078 Eigenvalues --- 0.02084 0.02125 0.02146 0.02199 0.02215 Eigenvalues --- 0.02224 0.02596 0.04044 0.07259 0.09942 Eigenvalues --- 0.10894 0.15874 0.15938 0.15999 0.16000 Eigenvalues --- 0.16024 0.16088 0.16640 0.17332 0.20835 Eigenvalues --- 0.22034 0.22862 0.24048 0.24529 0.25287 Eigenvalues --- 0.26487 0.30488 0.33862 0.34364 0.34870 Eigenvalues --- 0.35219 0.35306 0.35371 0.35916 0.39531 Eigenvalues --- 0.41624 0.42814 0.44462 0.45777 0.46646 Eigenvalues --- 0.47462 0.50240 0.51970 0.53338 0.62566 Eigenvalues --- 0.99485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.14349890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77337 -0.38167 -0.76082 0.35522 0.01390 Iteration 1 RMS(Cart)= 0.04339562 RMS(Int)= 0.00201792 Iteration 2 RMS(Cart)= 0.00214577 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70644 0.00045 0.00120 0.00063 0.00183 2.70827 R2 2.06746 0.00012 0.00035 -0.00033 0.00001 2.06747 R3 2.06313 0.00017 -0.00067 0.00000 -0.00067 2.06245 R4 2.06275 0.00014 -0.00026 0.00037 0.00011 2.06286 R5 2.55738 0.00049 0.00002 0.00096 0.00098 2.55836 R6 2.84312 0.00024 -0.00065 0.00061 -0.00004 2.84307 R7 2.28755 -0.00046 0.00014 -0.00045 -0.00031 2.28724 R8 2.65717 -0.00017 0.00000 -0.00029 -0.00029 2.65688 R9 2.64818 -0.00009 0.00030 -0.00029 0.00001 2.64819 R10 2.64328 0.00002 -0.00001 0.00006 0.00005 2.64334 R11 2.58651 -0.00016 0.00065 -0.00016 0.00049 2.58700 R12 2.63310 0.00003 -0.00003 0.00000 -0.00003 2.63307 R13 2.05738 0.00000 -0.00002 -0.00001 -0.00003 2.05735 R14 2.63820 -0.00002 0.00008 -0.00006 0.00003 2.63823 R15 2.05313 0.00001 0.00000 0.00000 0.00001 2.05314 R16 2.63139 0.00010 -0.00013 0.00014 0.00001 2.63141 R17 2.05137 0.00000 0.00000 0.00000 0.00000 2.05138 R18 2.05161 -0.00001 0.00000 0.00004 0.00004 2.05165 R19 1.83310 -0.00001 0.00004 -0.00003 0.00001 1.83311 A1 1.94739 0.00002 -0.00211 0.00016 -0.00196 1.94544 A2 1.84396 0.00005 -0.00323 -0.00111 -0.00434 1.83961 A3 1.92713 0.00007 0.00395 0.00078 0.00473 1.93186 A4 1.90802 0.00004 -0.00032 0.00053 0.00020 1.90822 A5 1.91400 0.00008 0.00091 0.00120 0.00211 1.91611 A6 1.92228 -0.00026 0.00067 -0.00169 -0.00102 1.92126 A7 2.13237 0.00012 -0.00744 -0.00133 -0.00876 2.12361 A8 2.09047 0.00018 -0.00323 0.00000 -0.00323 2.08724 A9 2.07614 -0.00010 0.00114 0.00023 0.00138 2.07751 A10 2.11630 -0.00008 0.00209 -0.00025 0.00185 2.11814 A11 2.15838 -0.00006 -0.00131 -0.00010 -0.00141 2.15698 A12 2.05114 -0.00004 0.00148 -0.00031 0.00117 2.05232 A13 2.06883 0.00010 0.00000 0.00033 0.00032 2.06915 A14 2.09793 -0.00001 -0.00005 -0.00015 -0.00020 2.09772 A15 2.05928 -0.00012 0.00028 -0.00027 0.00002 2.05930 A16 2.12579 0.00013 -0.00026 0.00045 0.00019 2.12597 A17 2.09811 -0.00002 0.00001 0.00003 0.00004 2.09815 A18 2.08531 0.00000 0.00005 -0.00009 -0.00004 2.08527 A19 2.09973 0.00002 -0.00006 0.00006 0.00000 2.09973 A20 2.09861 -0.00001 0.00008 -0.00005 0.00003 2.09864 A21 2.08386 0.00001 0.00001 0.00009 0.00010 2.08396 A22 2.10068 0.00000 -0.00009 -0.00005 -0.00014 2.10054 A23 2.08244 0.00000 -0.00005 0.00004 -0.00002 2.08242 A24 2.10293 -0.00001 -0.00008 -0.00002 -0.00010 2.10283 A25 2.09774 0.00001 0.00013 -0.00001 0.00012 2.09786 A26 2.11956 -0.00006 -0.00003 -0.00019 -0.00022 2.11934 A27 2.05927 0.00015 -0.00032 0.00075 0.00043 2.05970 A28 2.10435 -0.00009 0.00035 -0.00055 -0.00021 2.10415 A29 1.90214 0.00006 -0.00014 0.00017 0.00003 1.90216 D1 -0.55468 -0.00014 -0.07297 -0.03055 -0.10352 -0.65819 D2 -2.62647 -0.00023 -0.06948 -0.03061 -0.10010 -2.72657 D3 1.57865 0.00002 -0.07048 -0.02836 -0.09884 1.47981 D4 -0.26199 0.00014 -0.01697 0.00605 -0.01092 -0.27290 D5 2.85450 0.00012 -0.01669 0.00552 -0.01117 2.84332 D6 -0.98350 -0.00011 -0.00490 -0.00992 -0.01482 -0.99833 D7 2.26537 -0.00008 -0.00684 -0.00902 -0.01586 2.24951 D8 2.18379 -0.00009 -0.00516 -0.00939 -0.01455 2.16924 D9 -0.85053 -0.00006 -0.00710 -0.00849 -0.01558 -0.86611 D10 -3.06993 0.00006 -0.00342 0.00146 -0.00195 -3.07188 D11 0.05081 0.00004 -0.00471 0.00283 -0.00188 0.04893 D12 -0.03664 0.00002 -0.00137 0.00051 -0.00086 -0.03750 D13 3.08410 0.00000 -0.00266 0.00188 -0.00079 3.08332 D14 3.08838 -0.00003 0.00293 -0.00068 0.00226 3.09064 D15 -0.05064 -0.00004 0.00216 -0.00076 0.00141 -0.04923 D16 0.04840 0.00001 0.00120 0.00020 0.00139 0.04979 D17 -3.09062 0.00000 0.00043 0.00011 0.00054 -3.09008 D18 0.00698 -0.00003 0.00079 -0.00092 -0.00013 0.00685 D19 3.13923 -0.00004 0.00058 -0.00054 0.00004 3.13926 D20 -3.11294 0.00000 0.00212 -0.00233 -0.00021 -3.11315 D21 0.01930 -0.00001 0.00191 -0.00195 -0.00004 0.01926 D22 -3.06527 -0.00001 0.00807 -0.00107 0.00700 -3.05827 D23 0.05512 -0.00004 0.00676 0.00031 0.00707 0.06219 D24 0.01236 0.00001 0.00002 0.00060 0.00062 0.01298 D25 -3.13861 0.00000 0.00034 -0.00003 0.00031 -3.13830 D26 -3.11981 0.00002 0.00023 0.00022 0.00045 -3.11935 D27 0.01241 0.00000 0.00055 -0.00041 0.00014 0.01255 D28 -0.00124 0.00001 -0.00021 0.00011 -0.00010 -0.00134 D29 3.12726 0.00000 -0.00036 -0.00005 -0.00040 3.12685 D30 -3.13336 0.00003 -0.00053 0.00074 0.00021 -3.13315 D31 -0.00487 0.00002 -0.00068 0.00059 -0.00009 -0.00496 D32 -0.02972 -0.00002 -0.00041 -0.00050 -0.00091 -0.03063 D33 3.10923 -0.00001 0.00038 -0.00042 -0.00004 3.10919 D34 3.12493 -0.00001 -0.00026 -0.00035 -0.00061 3.12432 D35 -0.01930 0.00000 0.00053 -0.00026 0.00026 -0.01904 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.213694 0.001800 NO RMS Displacement 0.043663 0.001200 NO Predicted change in Energy=-2.105152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444010 0.639917 0.298154 2 8 0 0.042790 -0.310594 1.292877 3 6 0 0.902544 -0.754286 2.239872 4 6 0 2.380370 -0.534459 2.063242 5 6 0 3.107034 -0.991374 0.949729 6 6 0 4.494365 -0.820655 0.896865 7 6 0 5.165664 -0.204192 1.950803 8 6 0 4.460652 0.233390 3.073543 9 6 0 3.081536 0.048584 3.127309 10 1 0 2.517444 0.353854 4.003281 11 1 0 4.981522 0.701822 3.902799 12 1 0 6.243036 -0.075627 1.894551 13 1 0 5.045814 -1.180871 0.030018 14 8 0 2.418871 -1.621593 -0.051954 15 1 0 3.050416 -1.946760 -0.712555 16 8 0 0.460082 -1.297929 3.226603 17 1 0 1.123231 1.390742 0.712749 18 1 0 -0.477536 1.126308 -0.026403 19 1 0 0.919806 0.137169 -0.545939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433152 0.000000 3 C 2.433994 1.353824 0.000000 4 C 2.871268 2.471408 1.504490 0.000000 5 C 3.190197 3.157658 2.565240 1.405959 0.000000 6 C 4.347079 4.498167 3.835264 2.431320 1.398795 7 C 5.073242 5.166046 4.308173 2.807060 2.420694 8 C 4.899128 4.794183 3.785583 2.436775 2.800520 9 C 3.912843 3.567650 2.485991 1.401361 2.413300 10 H 4.255459 3.729838 2.635429 2.138140 3.388426 11 H 5.795370 5.676949 4.639357 3.417361 3.886031 12 H 6.057160 6.233801 5.394505 3.893479 3.400851 13 H 4.956185 5.232824 4.715095 3.414153 2.154216 14 O 3.022761 3.028705 2.881656 2.378528 1.368983 15 H 3.808646 3.967948 3.840856 3.185688 1.918114 16 O 3.511598 2.210940 1.210355 2.371456 3.504923 17 H 1.094060 2.097248 2.642338 2.666575 3.109036 18 H 1.091403 2.018893 3.252269 3.910548 4.276278 19 H 1.091619 2.085880 2.925019 3.064662 2.880035 6 7 8 9 10 6 C 0.000000 7 C 1.393361 0.000000 8 C 2.418693 1.396090 0.000000 9 C 2.779666 2.406585 1.392481 0.000000 10 H 3.864907 3.396638 2.157540 1.085687 0.000000 11 H 3.404541 2.159875 1.085541 2.153613 2.490553 12 H 2.146694 1.086473 2.159261 3.395615 4.302468 13 H 1.088704 2.158166 3.406699 3.868224 4.953267 14 O 2.418560 3.683060 4.168760 3.651894 4.511878 15 H 2.437896 3.821557 4.590900 4.327462 5.274087 16 O 4.683045 4.996642 4.286365 2.948725 2.750338 17 H 4.035928 4.518612 4.248669 3.386214 3.721097 18 H 5.418753 6.125788 5.898531 4.875898 5.079857 19 H 3.971974 4.937363 5.064336 4.263060 4.826469 11 12 13 14 15 11 H 0.000000 12 H 2.495778 0.000000 13 H 4.306635 2.476164 0.000000 14 O 5.254095 4.561045 2.664917 0.000000 15 H 5.660888 4.526695 2.262657 0.970039 0.000000 16 O 4.989956 6.058956 5.591136 3.832826 4.758969 17 H 5.053458 5.455208 4.739828 3.367137 4.109069 18 H 6.739446 7.092306 5.986121 3.992591 4.728741 19 H 6.050425 5.859868 4.369542 2.363147 2.984965 16 17 18 19 16 O 0.000000 17 H 3.740078 0.000000 18 H 4.163904 1.782898 0.000000 19 H 4.062380 1.788050 1.789100 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092695 0.868321 1.334237 2 8 0 -2.369178 0.001738 0.226755 3 6 0 -1.395074 -0.729636 -0.364051 4 6 0 0.047975 -0.390515 -0.106959 5 6 0 0.607702 0.873281 -0.364347 6 6 0 1.977286 1.087372 -0.177177 7 6 0 2.796573 0.047559 0.257578 8 6 0 2.259241 -1.219014 0.494509 9 6 0 0.897690 -1.430486 0.293361 10 1 0 0.463973 -2.414541 0.442500 11 1 0 2.896352 -2.035374 0.820156 12 1 0 3.858015 0.229326 0.401538 13 1 0 2.398841 2.070008 -0.382102 14 8 0 -0.221350 1.862075 -0.821592 15 1 0 0.308364 2.648541 -1.026169 16 8 0 -1.706906 -1.662445 -1.069450 17 1 0 -1.350992 0.431100 2.009279 18 1 0 -3.042017 0.976438 1.861740 19 1 0 -1.745262 1.842264 0.984443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8133352 0.9299442 0.7413291 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.3265478913 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.18D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004041 -0.000430 0.002886 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324551341 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202482 -0.000223552 -0.000082688 2 8 -0.000335402 0.000360200 0.000447048 3 6 -0.000166859 -0.000526155 0.000375215 4 6 0.000560341 0.000116837 0.000067119 5 6 0.000010859 -0.000120622 0.000059801 6 6 -0.000054585 -0.000039544 0.000000069 7 6 0.000008661 0.000061411 0.000074594 8 6 0.000156560 -0.000027741 -0.000031654 9 6 -0.000435784 -0.000043917 -0.000159100 10 1 0.000097872 0.000050324 0.000058940 11 1 0.000004289 0.000015430 -0.000004296 12 1 0.000004461 -0.000031403 0.000007618 13 1 0.000002138 -0.000035966 0.000001382 14 8 0.000040132 0.000147919 0.000194830 15 1 -0.000046839 0.000045954 -0.000060673 16 8 0.000204839 0.000066011 -0.000508724 17 1 0.000019552 0.000228783 0.000125354 18 1 -0.000130816 0.000038105 -0.000306386 19 1 -0.000141902 -0.000082074 -0.000258448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560341 RMS 0.000199141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679978 RMS 0.000172229 Search for a local minimum. Step number 18 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 18 DE= -1.86D-05 DEPred=-2.11D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 6.4925D-01 5.3621D-01 Trust test= 8.81D-01 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00082 0.01129 0.01453 0.01990 0.02079 Eigenvalues --- 0.02093 0.02117 0.02149 0.02199 0.02214 Eigenvalues --- 0.02225 0.02582 0.04234 0.07396 0.09939 Eigenvalues --- 0.10645 0.15932 0.15946 0.15998 0.16002 Eigenvalues --- 0.16026 0.16052 0.16664 0.17294 0.20962 Eigenvalues --- 0.22058 0.22815 0.24075 0.24505 0.25649 Eigenvalues --- 0.26486 0.30336 0.33803 0.34369 0.34869 Eigenvalues --- 0.35219 0.35317 0.35511 0.36052 0.39479 Eigenvalues --- 0.41430 0.42297 0.44629 0.45802 0.46640 Eigenvalues --- 0.47695 0.50555 0.52006 0.53344 0.58181 Eigenvalues --- 0.98693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.68621457D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18900 -2.85483 1.50589 0.39771 -0.23777 Iteration 1 RMS(Cart)= 0.00946873 RMS(Int)= 0.00004859 Iteration 2 RMS(Cart)= 0.00009388 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70827 0.00032 -0.00012 0.00023 0.00011 2.70837 R2 2.06747 0.00022 -0.00073 0.00106 0.00033 2.06780 R3 2.06245 0.00022 0.00007 0.00038 0.00045 2.06290 R4 2.06286 0.00017 0.00037 -0.00008 0.00029 2.06315 R5 2.55836 0.00040 0.00068 -0.00019 0.00049 2.55885 R6 2.84307 0.00034 0.00043 0.00103 0.00146 2.84454 R7 2.28724 -0.00052 -0.00031 -0.00013 -0.00045 2.28679 R8 2.65688 -0.00020 -0.00032 -0.00013 -0.00045 2.65643 R9 2.64819 -0.00015 -0.00047 0.00043 -0.00004 2.64815 R10 2.64334 -0.00005 0.00003 -0.00011 -0.00008 2.64326 R11 2.58700 -0.00018 -0.00032 -0.00008 -0.00041 2.58660 R12 2.63307 0.00004 -0.00002 -0.00014 -0.00016 2.63291 R13 2.05735 0.00001 0.00002 0.00004 0.00006 2.05741 R14 2.63823 -0.00004 -0.00010 0.00006 -0.00004 2.63819 R15 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R16 2.63141 0.00016 0.00010 0.00017 0.00027 2.63168 R17 2.05138 0.00001 0.00000 0.00000 -0.00001 2.05137 R18 2.05165 0.00001 0.00007 -0.00014 -0.00006 2.05159 R19 1.83311 0.00000 -0.00006 0.00006 0.00000 1.83311 A1 1.94544 0.00004 0.00157 -0.00157 0.00001 1.94545 A2 1.83961 0.00013 -0.00001 -0.00062 -0.00061 1.83900 A3 1.93186 0.00001 -0.00120 0.00165 0.00045 1.93230 A4 1.90822 -0.00004 0.00016 -0.00054 -0.00036 1.90786 A5 1.91611 0.00015 0.00057 0.00223 0.00280 1.91891 A6 1.92126 -0.00031 -0.00118 -0.00134 -0.00252 1.91873 A7 2.12361 0.00068 0.00309 -0.00075 0.00234 2.12595 A8 2.08724 0.00057 0.00172 0.00126 0.00298 2.09022 A9 2.07751 -0.00028 -0.00014 -0.00165 -0.00179 2.07573 A10 2.11814 -0.00029 -0.00158 0.00036 -0.00122 2.11692 A11 2.15698 -0.00002 0.00093 0.00003 0.00095 2.15793 A12 2.05232 -0.00004 -0.00120 0.00018 -0.00103 2.05129 A13 2.06915 0.00006 0.00007 -0.00044 -0.00037 2.06877 A14 2.09772 0.00007 -0.00007 0.00065 0.00058 2.09831 A15 2.05930 -0.00020 -0.00027 -0.00025 -0.00052 2.05878 A16 2.12597 0.00013 0.00039 -0.00044 -0.00005 2.12592 A17 2.09815 -0.00004 0.00015 -0.00027 -0.00012 2.09803 A18 2.08527 0.00001 -0.00018 0.00006 -0.00012 2.08516 A19 2.09973 0.00003 0.00003 0.00019 0.00023 2.09996 A20 2.09864 -0.00003 -0.00024 -0.00001 -0.00025 2.09839 A21 2.08396 0.00001 0.00012 -0.00013 -0.00001 2.08395 A22 2.10054 0.00002 0.00011 0.00015 0.00026 2.10080 A23 2.08242 0.00001 0.00003 0.00020 0.00023 2.08265 A24 2.10283 -0.00001 0.00014 -0.00027 -0.00013 2.10270 A25 2.09786 0.00000 -0.00017 0.00007 -0.00011 2.09775 A26 2.11934 -0.00006 0.00006 -0.00009 -0.00003 2.11931 A27 2.05970 0.00015 0.00034 0.00046 0.00079 2.06049 A28 2.10415 -0.00010 -0.00040 -0.00037 -0.00077 2.10337 A29 1.90216 0.00009 -0.00025 0.00101 0.00075 1.90292 D1 -0.65819 -0.00013 -0.00541 -0.01936 -0.02479 -0.68298 D2 -2.72657 -0.00018 -0.00650 -0.01753 -0.02400 -2.75058 D3 1.47981 0.00010 -0.00443 -0.01644 -0.02088 1.45893 D4 -0.27290 0.00032 0.01147 0.00497 0.01644 -0.25646 D5 2.84332 0.00037 0.01141 0.00365 0.01506 2.85838 D6 -0.99833 0.00002 -0.00198 -0.00341 -0.00539 -1.00372 D7 2.24951 0.00006 0.00032 -0.00079 -0.00047 2.24904 D8 2.16924 -0.00003 -0.00194 -0.00203 -0.00397 2.16527 D9 -0.86611 0.00001 0.00036 0.00060 0.00095 -0.86516 D10 -3.07188 0.00008 0.00245 0.00287 0.00531 -3.06658 D11 0.04893 0.00012 0.00501 0.00120 0.00620 0.05513 D12 -0.03750 0.00004 0.00005 0.00025 0.00031 -0.03719 D13 3.08332 0.00008 0.00261 -0.00141 0.00120 3.08452 D14 3.09064 -0.00008 -0.00193 -0.00363 -0.00557 3.08507 D15 -0.04923 -0.00004 -0.00130 -0.00205 -0.00336 -0.05258 D16 0.04979 -0.00004 0.00017 -0.00117 -0.00099 0.04880 D17 -3.09008 0.00000 0.00081 0.00041 0.00122 -3.08886 D18 0.00685 -0.00001 -0.00040 0.00115 0.00075 0.00760 D19 3.13926 -0.00002 0.00007 -0.00055 -0.00048 3.13878 D20 -3.11315 -0.00005 -0.00305 0.00288 -0.00018 -3.11333 D21 0.01926 -0.00005 -0.00258 0.00117 -0.00141 0.01785 D22 -3.05827 -0.00009 -0.00425 -0.00082 -0.00507 -3.06334 D23 0.06219 -0.00005 -0.00166 -0.00250 -0.00415 0.05804 D24 0.01298 -0.00002 0.00053 -0.00168 -0.00114 0.01184 D25 -3.13830 -0.00002 -0.00027 -0.00114 -0.00141 -3.13971 D26 -3.11935 -0.00001 0.00006 0.00004 0.00010 -3.11925 D27 0.01255 -0.00001 -0.00074 0.00058 -0.00016 0.01238 D28 -0.00134 0.00002 -0.00031 0.00079 0.00047 -0.00086 D29 3.12685 0.00001 -0.00038 0.00029 -0.00009 3.12676 D30 -3.13315 0.00002 0.00049 0.00025 0.00075 -3.13240 D31 -0.00496 0.00001 0.00043 -0.00025 0.00018 -0.00478 D32 -0.03063 0.00001 -0.00004 0.00064 0.00060 -0.03004 D33 3.10919 -0.00003 -0.00069 -0.00098 -0.00167 3.10752 D34 3.12432 0.00002 0.00003 0.00114 0.00116 3.12549 D35 -0.01904 -0.00002 -0.00062 -0.00048 -0.00110 -0.02014 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.028795 0.001800 NO RMS Displacement 0.009512 0.001200 NO Predicted change in Energy=-4.065611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437032 0.636807 0.294238 2 8 0 0.039283 -0.303141 1.300411 3 6 0 0.904156 -0.749665 2.241770 4 6 0 2.382418 -0.529257 2.062938 5 6 0 3.108865 -0.986414 0.949683 6 6 0 4.496796 -0.820561 0.898172 7 6 0 5.169415 -0.209218 1.954134 8 6 0 4.464607 0.229096 3.076694 9 6 0 3.084557 0.049721 3.128556 10 1 0 2.521620 0.354546 4.005384 11 1 0 4.986367 0.693496 3.907652 12 1 0 6.247442 -0.085525 1.899612 13 1 0 5.047577 -1.181641 0.031221 14 8 0 2.419252 -1.611336 -0.054027 15 1 0 3.049263 -1.933927 -0.717349 16 8 0 0.464964 -1.296158 3.228099 17 1 0 1.108088 1.399226 0.701361 18 1 0 -0.487554 1.111070 -0.040269 19 1 0 0.917504 0.126327 -0.542737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433210 0.000000 3 C 2.435855 1.354085 0.000000 4 C 2.876201 2.474440 1.505264 0.000000 5 C 3.194237 3.164207 2.566375 1.405722 0.000000 6 C 4.355496 4.505435 3.836320 2.431488 1.398754 7 C 5.085908 5.172468 4.308973 2.807422 2.420500 8 C 4.912194 4.798119 3.785747 2.436865 2.799942 9 C 3.922680 3.569359 2.485872 1.401341 2.412810 10 H 4.265886 3.729803 2.635490 2.138593 3.388265 11 H 5.810028 5.680197 4.639216 3.417404 3.885446 12 H 6.071232 6.240804 5.395263 3.893840 3.400681 13 H 4.963170 5.240764 4.716044 3.414170 2.154133 14 O 3.017389 3.034819 2.882477 2.377770 1.368768 15 H 3.802070 3.973763 3.841919 3.185557 1.918418 16 O 3.513499 2.209812 1.210119 2.371153 3.503903 17 H 1.094233 2.097441 2.651826 2.682696 3.123468 18 H 1.091641 2.018656 3.256823 3.918022 4.279448 19 H 1.091774 2.086362 2.919078 3.060279 2.875339 6 7 8 9 10 6 C 0.000000 7 C 1.393274 0.000000 8 C 2.418424 1.396071 0.000000 9 C 2.779644 2.406854 1.392624 0.000000 10 H 3.864837 3.396509 2.157174 1.085654 0.000000 11 H 3.404265 2.159775 1.085538 2.153675 2.489863 12 H 2.146607 1.086470 2.159401 3.395944 4.302289 13 H 1.088734 2.158251 3.406602 3.868227 4.953211 14 O 2.418305 3.682668 4.167982 3.651106 4.511539 15 H 2.438205 3.821844 4.590929 4.327481 5.274440 16 O 4.680857 4.993624 4.283278 2.946790 2.749333 17 H 4.055803 4.544327 4.275235 3.408647 3.742459 18 H 5.427303 6.141832 5.917536 4.891615 5.098506 19 H 3.972927 4.942236 5.068804 4.263846 4.828113 11 12 13 14 15 11 H 0.000000 12 H 2.495878 0.000000 13 H 4.306577 2.476294 0.000000 14 O 5.253307 4.560685 2.664582 0.000000 15 H 5.660950 4.526966 2.262642 0.970038 0.000000 16 O 4.986342 6.055375 5.588693 3.832874 4.759402 17 H 5.081280 5.482085 4.757052 3.369458 4.109843 18 H 6.761972 7.110215 5.991604 3.982613 4.715880 19 H 6.056673 5.866702 4.370093 2.348097 2.969770 16 17 18 19 16 O 0.000000 17 H 3.750082 0.000000 18 H 4.169444 1.783009 0.000000 19 H 4.055547 1.790076 1.787843 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105094 0.873949 1.323251 2 8 0 -2.373014 -0.008445 0.226123 3 6 0 -1.392529 -0.733548 -0.362452 4 6 0 0.049696 -0.389828 -0.102330 5 6 0 0.608224 0.873707 -0.362291 6 6 0 1.977860 1.089568 -0.177861 7 6 0 2.799025 0.051015 0.256082 8 6 0 2.262945 -1.215483 0.496113 9 6 0 0.900968 -1.428356 0.298360 10 1 0 0.469406 -2.413135 0.448717 11 1 0 2.901434 -2.031033 0.821078 12 1 0 3.860758 0.233695 0.396679 13 1 0 2.397946 2.072310 -0.385438 14 8 0 -0.222724 1.861122 -0.818432 15 1 0 0.304591 2.649696 -1.021078 16 8 0 -1.698593 -1.667351 -1.068657 17 1 0 -1.373225 0.443740 2.013638 18 1 0 -3.060215 0.993634 1.838129 19 1 0 -1.752620 1.842337 0.962754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8150508 0.9290200 0.7397810 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1846597912 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.18D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001016 0.000767 -0.000891 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324567477 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079248 -0.000163628 -0.000212611 2 8 -0.000021501 0.000235158 0.000303180 3 6 -0.000166025 -0.000215068 -0.000092518 4 6 0.000192064 0.000099694 0.000167727 5 6 -0.000039860 0.000065057 -0.000066592 6 6 -0.000035399 -0.000093315 -0.000020350 7 6 -0.000002364 0.000067940 0.000062020 8 6 0.000053879 0.000014879 -0.000026310 9 6 -0.000178572 -0.000090605 -0.000063935 10 1 0.000025318 0.000060962 0.000020544 11 1 -0.000007076 0.000032256 -0.000001979 12 1 0.000000818 -0.000002166 0.000015808 13 1 -0.000002074 -0.000012467 0.000016537 14 8 -0.000009898 -0.000128090 -0.000003646 15 1 -0.000005841 0.000014772 -0.000003380 16 8 0.000169514 -0.000070056 -0.000073708 17 1 0.000126344 0.000075516 0.000046097 18 1 -0.000045374 0.000040571 -0.000073389 19 1 0.000025295 0.000068591 0.000006505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303180 RMS 0.000099213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203216 RMS 0.000064255 Search for a local minimum. Step number 19 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.61D-05 DEPred=-4.07D-07 R= 3.97D+01 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 9.0180D-01 1.4637D-01 Trust test= 3.97D+01 RLast= 4.88D-02 DXMaxT set to 5.36D-01 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00074 0.00971 0.01546 0.01750 0.02036 Eigenvalues --- 0.02085 0.02123 0.02165 0.02198 0.02216 Eigenvalues --- 0.02230 0.02320 0.03791 0.07444 0.10036 Eigenvalues --- 0.10664 0.15747 0.15942 0.15974 0.15999 Eigenvalues --- 0.16003 0.16033 0.16716 0.17085 0.20470 Eigenvalues --- 0.22022 0.22881 0.24128 0.24468 0.24828 Eigenvalues --- 0.26709 0.30627 0.33939 0.34404 0.34705 Eigenvalues --- 0.34884 0.35219 0.35322 0.35799 0.39032 Eigenvalues --- 0.41491 0.42469 0.44324 0.45562 0.46706 Eigenvalues --- 0.47279 0.50495 0.52150 0.53343 0.57818 Eigenvalues --- 0.97408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.50347072D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16153 1.13049 -2.51911 0.86422 0.36287 Iteration 1 RMS(Cart)= 0.01061704 RMS(Int)= 0.00009490 Iteration 2 RMS(Cart)= 0.00013477 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70837 0.00018 0.00126 -0.00075 0.00051 2.70889 R2 2.06780 0.00015 0.00023 0.00016 0.00039 2.06819 R3 2.06290 0.00008 0.00044 -0.00016 0.00027 2.06318 R4 2.06315 -0.00003 0.00056 -0.00040 0.00015 2.06331 R5 2.55885 0.00003 0.00130 -0.00078 0.00052 2.55936 R6 2.84454 -0.00001 0.00075 0.00027 0.00102 2.84556 R7 2.28679 -0.00009 -0.00074 0.00020 -0.00054 2.28626 R8 2.65643 0.00002 -0.00056 0.00017 -0.00039 2.65604 R9 2.64815 -0.00011 -0.00069 0.00022 -0.00046 2.64769 R10 2.64326 0.00000 -0.00003 -0.00013 -0.00016 2.64310 R11 2.58660 0.00006 -0.00026 0.00027 0.00001 2.58661 R12 2.63291 0.00009 0.00015 0.00003 0.00017 2.63308 R13 2.05741 -0.00001 0.00000 -0.00001 -0.00001 2.05740 R14 2.63819 -0.00004 -0.00009 -0.00005 -0.00014 2.63805 R15 2.05313 0.00000 0.00001 -0.00002 -0.00001 2.05312 R16 2.63168 0.00001 0.00038 -0.00001 0.00037 2.63205 R17 2.05137 0.00001 0.00001 0.00000 0.00002 2.05139 R18 2.05159 0.00002 0.00006 -0.00002 0.00004 2.05163 R19 1.83311 0.00000 -0.00006 0.00004 -0.00001 1.83309 A1 1.94545 -0.00004 0.00067 -0.00137 -0.00069 1.94476 A2 1.83900 0.00008 -0.00039 -0.00021 -0.00059 1.83840 A3 1.93230 0.00007 0.00039 0.00086 0.00125 1.93355 A4 1.90786 0.00001 0.00031 -0.00045 -0.00012 1.90774 A5 1.91891 -0.00007 0.00162 0.00031 0.00193 1.92085 A6 1.91873 -0.00004 -0.00279 0.00084 -0.00196 1.91677 A7 2.12595 0.00005 -0.00020 -0.00077 -0.00097 2.12498 A8 2.09022 0.00002 0.00021 0.00031 0.00052 2.09074 A9 2.07573 0.00015 0.00018 -0.00027 -0.00010 2.07563 A10 2.11692 -0.00017 -0.00042 -0.00006 -0.00048 2.11645 A11 2.15793 -0.00001 -0.00143 0.00028 -0.00116 2.15677 A12 2.05129 -0.00008 0.00038 0.00017 0.00055 2.05184 A13 2.06877 0.00009 0.00068 -0.00023 0.00045 2.06922 A14 2.09831 -0.00007 -0.00010 0.00023 0.00014 2.09844 A15 2.05878 0.00005 -0.00102 0.00023 -0.00080 2.05798 A16 2.12592 0.00002 0.00115 -0.00048 0.00067 2.12659 A17 2.09803 -0.00001 -0.00019 -0.00009 -0.00028 2.09774 A18 2.08516 0.00001 0.00007 0.00005 0.00011 2.08527 A19 2.09996 0.00000 0.00012 0.00005 0.00017 2.10013 A20 2.09839 0.00001 0.00000 0.00005 0.00004 2.09843 A21 2.08395 0.00001 0.00006 -0.00006 0.00000 2.08395 A22 2.10080 -0.00002 -0.00007 0.00003 -0.00004 2.10076 A23 2.08265 -0.00001 0.00012 0.00005 0.00016 2.08282 A24 2.10270 0.00002 -0.00006 -0.00002 -0.00009 2.10261 A25 2.09775 0.00000 -0.00006 -0.00002 -0.00008 2.09767 A26 2.11931 -0.00002 -0.00052 0.00005 -0.00047 2.11884 A27 2.06049 0.00006 0.00132 -0.00003 0.00129 2.06179 A28 2.10337 -0.00004 -0.00080 -0.00001 -0.00082 2.10255 A29 1.90292 0.00000 0.00035 0.00030 0.00065 1.90357 D1 -0.68298 0.00002 -0.03025 -0.00841 -0.03868 -0.72166 D2 -2.75058 -0.00001 -0.03081 -0.00703 -0.03781 -2.78839 D3 1.45893 -0.00004 -0.02743 -0.00835 -0.03579 1.42314 D4 -0.25646 0.00016 0.01131 0.00776 0.01907 -0.23739 D5 2.85838 0.00005 0.01010 0.00660 0.01669 2.87507 D6 -1.00372 -0.00019 -0.01476 -0.00361 -0.01837 -1.02208 D7 2.24904 -0.00020 -0.01087 -0.00588 -0.01676 2.23228 D8 2.16527 -0.00008 -0.01352 -0.00241 -0.01593 2.14933 D9 -0.86516 -0.00009 -0.00964 -0.00469 -0.01432 -0.87949 D10 -3.06658 0.00000 0.00455 -0.00118 0.00337 -3.06321 D11 0.05513 -0.00005 0.00593 -0.00246 0.00347 0.05860 D12 -0.03719 0.00001 0.00061 0.00114 0.00175 -0.03544 D13 3.08452 -0.00005 0.00199 -0.00014 0.00185 3.08636 D14 3.08507 0.00003 -0.00344 0.00109 -0.00235 3.08272 D15 -0.05258 -0.00001 -0.00318 0.00067 -0.00251 -0.05510 D16 0.04880 0.00003 0.00038 -0.00110 -0.00072 0.04808 D17 -3.08886 -0.00002 0.00064 -0.00152 -0.00088 -3.08974 D18 0.00760 -0.00004 -0.00112 -0.00022 -0.00134 0.00626 D19 3.13878 -0.00003 -0.00113 -0.00015 -0.00129 3.13749 D20 -3.11333 0.00002 -0.00253 0.00110 -0.00143 -3.11475 D21 0.01785 0.00003 -0.00254 0.00117 -0.00137 0.01648 D22 -3.06334 0.00001 -0.00224 -0.00097 -0.00321 -3.06655 D23 0.05804 -0.00005 -0.00086 -0.00226 -0.00312 0.05492 D24 0.01184 0.00003 0.00061 -0.00077 -0.00016 0.01168 D25 -3.13971 0.00002 -0.00050 0.00042 -0.00008 -3.13979 D26 -3.11925 0.00002 0.00063 -0.00085 -0.00022 -3.11947 D27 0.01238 0.00001 -0.00048 0.00035 -0.00014 0.01225 D28 -0.00086 0.00001 0.00037 0.00083 0.00120 0.00034 D29 3.12676 0.00001 -0.00003 0.00080 0.00077 3.12753 D30 -3.13240 0.00002 0.00149 -0.00038 0.00112 -3.13129 D31 -0.00478 0.00002 0.00109 -0.00041 0.00069 -0.00409 D32 -0.03004 -0.00003 -0.00086 0.00011 -0.00075 -0.03078 D33 3.10752 0.00002 -0.00112 0.00054 -0.00058 3.10694 D34 3.12549 -0.00003 -0.00046 0.00014 -0.00032 3.12517 D35 -0.02014 0.00002 -0.00072 0.00057 -0.00015 -0.02029 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.038063 0.001800 NO RMS Displacement 0.010594 0.001200 NO Predicted change in Energy=-7.211578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438147 0.643158 0.299926 2 8 0 0.036362 -0.294391 1.307119 3 6 0 0.904161 -0.754024 2.239828 4 6 0 2.382465 -0.530208 2.061029 5 6 0 3.109314 -0.989810 0.949302 6 6 0 4.497290 -0.824913 0.898259 7 6 0 5.169191 -0.210433 1.952978 8 6 0 4.463545 0.231963 3.073315 9 6 0 3.083334 0.052330 3.125220 10 1 0 2.520686 0.360213 4.001193 11 1 0 4.984736 0.699439 3.902916 12 1 0 6.247332 -0.087453 1.899141 13 1 0 5.048587 -1.189026 0.032912 14 8 0 2.419089 -1.616016 -0.053195 15 1 0 3.048089 -1.938206 -0.717659 16 8 0 0.467779 -1.312804 3.220152 17 1 0 1.091417 1.418096 0.712854 18 1 0 -0.487519 1.101890 -0.053208 19 1 0 0.937646 0.133639 -0.526537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433481 0.000000 3 C 2.435674 1.354358 0.000000 4 C 2.873786 2.475518 1.505804 0.000000 5 C 3.197406 3.170911 2.565883 1.405518 0.000000 6 C 4.357737 4.510930 3.836066 2.431331 1.398668 7 C 5.083697 5.173985 4.309090 2.807093 2.420307 8 C 4.905568 4.795460 3.786301 2.436497 2.799660 9 C 3.915148 3.565073 2.486548 1.401096 2.412748 10 H 4.256337 3.722688 2.637628 2.139204 3.388670 11 H 5.801395 5.675585 4.639989 3.417074 3.885177 12 H 6.069424 6.242552 5.395355 3.893512 3.400528 13 H 4.968335 5.248464 4.715503 3.414016 2.154121 14 O 3.025342 3.045412 2.880277 2.377029 1.368776 15 H 3.809293 3.984012 3.839980 3.185376 1.918844 16 O 3.514880 2.209746 1.209834 2.371086 3.498399 17 H 1.094441 2.097356 2.661732 2.698197 3.150528 18 H 1.091786 2.018549 3.261779 3.920529 4.279888 19 H 1.091856 2.087538 2.905485 3.037053 2.855938 6 7 8 9 10 6 C 0.000000 7 C 1.393367 0.000000 8 C 2.418469 1.395996 0.000000 9 C 2.779961 2.407072 1.392818 0.000000 10 H 3.865189 3.396380 2.156874 1.085677 0.000000 11 H 3.404294 2.159664 1.085547 2.153808 2.489231 12 H 2.146685 1.086466 2.159307 3.396129 4.301967 13 H 1.088730 2.158436 3.406690 3.868534 4.953553 14 O 2.418683 3.682860 4.167720 3.650606 4.511526 15 H 2.439425 3.823163 4.591800 4.327955 5.275268 16 O 4.676129 4.992417 4.286492 2.951904 2.761058 17 H 4.082332 4.562703 4.283682 3.413585 3.738328 18 H 5.428276 6.143724 5.919877 4.894382 5.102700 19 H 3.952205 4.916539 5.039897 4.236262 4.801842 11 12 13 14 15 11 H 0.000000 12 H 2.495689 0.000000 13 H 4.306659 2.476542 0.000000 14 O 5.253065 4.561092 2.665332 0.000000 15 H 5.661933 4.528585 2.264204 0.970031 0.000000 16 O 4.991812 6.053907 5.581901 3.822872 4.749261 17 H 5.084378 5.500674 4.787338 3.399321 4.140012 18 H 6.764500 7.112272 5.992010 3.979370 4.710011 19 H 6.026534 5.841708 4.354568 2.340944 2.963619 16 17 18 19 16 O 0.000000 17 H 3.759426 0.000000 18 H 4.178304 1.783221 0.000000 19 H 4.043593 1.791526 1.786798 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101643 0.867895 1.331205 2 8 0 -2.374768 -0.013970 0.234581 3 6 0 -1.393912 -0.728566 -0.366717 4 6 0 0.048954 -0.388313 -0.102502 5 6 0 0.610167 0.873747 -0.362743 6 6 0 1.980240 1.086704 -0.178838 7 6 0 2.798815 0.046580 0.256530 8 6 0 2.259542 -1.218098 0.498562 9 6 0 0.897072 -1.428368 0.300057 10 1 0 0.464080 -2.412345 0.451717 11 1 0 2.895949 -2.034573 0.825312 12 1 0 3.861035 0.226706 0.396722 13 1 0 2.402657 2.068144 -0.387816 14 8 0 -0.219570 1.862328 -0.818585 15 1 0 0.307913 2.651310 -1.019153 16 8 0 -1.699683 -1.652247 -1.085756 17 1 0 -1.387184 0.424990 2.032050 18 1 0 -3.060440 1.008840 1.834036 19 1 0 -1.727240 1.828554 0.971892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8144768 0.9274520 0.7410310 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1322312815 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.18D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001577 0.000080 0.000676 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324575872 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254087 -0.000077826 -0.000189262 2 8 0.000244023 0.000104122 0.000175278 3 6 -0.000127015 0.000054202 -0.000350315 4 6 -0.000079083 0.000050600 0.000111352 5 6 0.000023588 0.000062638 -0.000020140 6 6 -0.000040140 -0.000056010 -0.000020350 7 6 0.000001331 0.000063910 0.000022405 8 6 0.000008317 -0.000001321 -0.000016416 9 6 0.000025458 -0.000019204 -0.000018170 10 1 -0.000029337 0.000019149 -0.000004604 11 1 -0.000011846 0.000016248 0.000004321 12 1 -0.000000655 0.000008825 0.000008817 13 1 0.000004798 0.000003185 0.000016096 14 8 -0.000067393 -0.000172720 -0.000086446 15 1 0.000023787 0.000000240 0.000027993 16 8 0.000020589 -0.000135974 0.000167732 17 1 0.000140774 -0.000029315 -0.000043039 18 1 0.000017632 0.000009128 0.000098366 19 1 0.000099260 0.000100126 0.000116383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350315 RMS 0.000097806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233410 RMS 0.000074097 Search for a local minimum. Step number 20 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.40D-06 DEPred=-7.21D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 9.0180D-01 2.3279D-01 Trust test= 1.16D+00 RLast= 7.76D-02 DXMaxT set to 5.36D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 0 Eigenvalues --- 0.00125 0.00529 0.01545 0.01642 0.02050 Eigenvalues --- 0.02086 0.02131 0.02165 0.02201 0.02222 Eigenvalues --- 0.02229 0.02328 0.03748 0.07396 0.10106 Eigenvalues --- 0.10924 0.15855 0.15967 0.15986 0.15999 Eigenvalues --- 0.16034 0.16064 0.16759 0.17117 0.20305 Eigenvalues --- 0.22014 0.23022 0.24137 0.24472 0.24940 Eigenvalues --- 0.26591 0.30446 0.33828 0.34182 0.34777 Eigenvalues --- 0.34898 0.35219 0.35321 0.35775 0.39314 Eigenvalues --- 0.41543 0.42449 0.44023 0.45551 0.46707 Eigenvalues --- 0.47216 0.50276 0.52276 0.53345 0.59810 Eigenvalues --- 0.97995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.29220073D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07251 -2.15169 0.70464 -0.04736 0.42189 Iteration 1 RMS(Cart)= 0.02238580 RMS(Int)= 0.00062696 Iteration 2 RMS(Cart)= 0.00065075 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70889 0.00001 -0.00077 0.00011 -0.00066 2.70823 R2 2.06819 0.00005 -0.00007 0.00010 0.00003 2.06822 R3 2.06318 -0.00004 0.00028 -0.00009 0.00019 2.06336 R4 2.06331 -0.00009 -0.00015 0.00008 -0.00007 2.06324 R5 2.55936 -0.00023 -0.00048 -0.00022 -0.00071 2.55866 R6 2.84556 -0.00014 -0.00041 0.00021 -0.00020 2.84536 R7 2.28626 0.00019 0.00004 0.00005 0.00009 2.28635 R8 2.65604 0.00007 0.00018 -0.00023 -0.00005 2.65600 R9 2.64769 -0.00004 -0.00059 0.00017 -0.00043 2.64726 R10 2.64310 0.00001 -0.00013 -0.00001 -0.00014 2.64296 R11 2.58661 0.00014 0.00007 -0.00003 0.00003 2.58664 R12 2.63308 0.00007 0.00039 -0.00007 0.00032 2.63340 R13 2.05740 -0.00001 -0.00004 0.00001 -0.00003 2.05737 R14 2.63805 -0.00003 -0.00015 0.00001 -0.00014 2.63791 R15 2.05312 0.00000 -0.00001 0.00001 0.00000 2.05313 R16 2.63205 -0.00004 0.00012 0.00008 0.00020 2.63225 R17 2.05139 0.00000 0.00002 -0.00001 0.00001 2.05140 R18 2.05163 0.00002 0.00011 -0.00004 0.00006 2.05170 R19 1.83309 0.00000 -0.00004 0.00001 -0.00002 1.83307 A1 1.94476 -0.00001 0.00093 0.00023 0.00117 1.94593 A2 1.83840 -0.00003 0.00292 -0.00074 0.00219 1.84059 A3 1.93355 0.00006 -0.00255 0.00034 -0.00221 1.93135 A4 1.90774 0.00003 0.00010 0.00041 0.00052 1.90827 A5 1.92085 -0.00016 -0.00223 -0.00021 -0.00244 1.91841 A6 1.91677 0.00012 0.00106 -0.00005 0.00101 1.91779 A7 2.12498 -0.00002 0.00296 0.00019 0.00315 2.12813 A8 2.09074 -0.00016 -0.00019 -0.00020 -0.00039 2.09035 A9 2.07563 0.00019 0.00093 -0.00061 0.00031 2.07594 A10 2.11645 -0.00003 -0.00076 0.00079 0.00003 2.11648 A11 2.15677 0.00002 -0.00124 -0.00015 -0.00139 2.15538 A12 2.05184 -0.00006 0.00073 0.00023 0.00096 2.05280 A13 2.06922 0.00004 0.00070 -0.00014 0.00056 2.06979 A14 2.09844 -0.00008 -0.00037 0.00019 -0.00018 2.09826 A15 2.05798 0.00009 -0.00041 -0.00039 -0.00080 2.05717 A16 2.12659 -0.00002 0.00077 0.00022 0.00100 2.12759 A17 2.09774 0.00002 -0.00018 -0.00003 -0.00021 2.09753 A18 2.08527 0.00001 0.00024 0.00008 0.00033 2.08559 A19 2.10013 -0.00002 -0.00005 -0.00006 -0.00011 2.10002 A20 2.09843 0.00001 0.00024 -0.00006 0.00019 2.09862 A21 2.08395 0.00001 -0.00003 -0.00001 -0.00004 2.08391 A22 2.10076 -0.00002 -0.00021 0.00006 -0.00015 2.10061 A23 2.08282 -0.00001 -0.00005 0.00005 -0.00001 2.08281 A24 2.10261 0.00002 0.00015 -0.00005 0.00011 2.10272 A25 2.09767 -0.00001 -0.00010 0.00000 -0.00009 2.09758 A26 2.11884 0.00002 -0.00033 -0.00002 -0.00035 2.11849 A27 2.06179 -0.00003 0.00031 -0.00004 0.00026 2.06205 A28 2.10255 0.00001 0.00003 0.00006 0.00008 2.10264 A29 1.90357 -0.00006 -0.00022 -0.00004 -0.00026 1.90331 D1 -0.72166 0.00011 0.05199 -0.00006 0.05193 -0.66973 D2 -2.78839 0.00009 0.04960 -0.00023 0.04938 -2.73901 D3 1.42314 -0.00007 0.04798 0.00008 0.04805 1.47119 D4 -0.23739 0.00007 0.01227 0.00262 0.01489 -0.22250 D5 2.87507 -0.00006 0.01135 0.00193 0.01328 2.88835 D6 -1.02208 -0.00019 -0.00450 -0.00304 -0.00754 -1.02962 D7 2.23228 -0.00022 -0.00671 -0.00232 -0.00903 2.22325 D8 2.14933 -0.00006 -0.00359 -0.00230 -0.00589 2.14344 D9 -0.87949 -0.00009 -0.00580 -0.00158 -0.00738 -0.88687 D10 -3.06321 -0.00004 -0.00021 -0.00070 -0.00091 -3.06411 D11 0.05860 -0.00009 -0.00056 0.00023 -0.00033 0.05827 D12 -0.03544 -0.00002 0.00203 -0.00141 0.00062 -0.03482 D13 3.08636 -0.00007 0.00168 -0.00048 0.00120 3.08756 D14 3.08272 0.00006 0.00147 -0.00053 0.00094 3.08366 D15 -0.05510 0.00002 -0.00037 0.00077 0.00039 -0.05470 D16 0.04808 0.00004 -0.00050 0.00016 -0.00034 0.04773 D17 -3.08974 -0.00001 -0.00234 0.00146 -0.00089 -3.09063 D18 0.00626 -0.00001 -0.00219 0.00129 -0.00090 0.00536 D19 3.13749 -0.00001 -0.00083 0.00057 -0.00027 3.13723 D20 -3.11475 0.00003 -0.00181 0.00034 -0.00148 -3.11623 D21 0.01648 0.00004 -0.00045 -0.00039 -0.00084 0.01564 D22 -3.06655 0.00003 -0.00344 -0.00031 -0.00376 -3.07030 D23 0.05492 -0.00002 -0.00381 0.00063 -0.00319 0.05173 D24 0.01168 0.00003 0.00077 0.00009 0.00086 0.01254 D25 -3.13979 0.00001 0.00115 -0.00081 0.00034 -3.13944 D26 -3.11947 0.00003 -0.00060 0.00082 0.00022 -3.11925 D27 0.01225 0.00001 -0.00022 -0.00008 -0.00030 0.01195 D28 0.00034 -0.00002 0.00075 -0.00132 -0.00057 -0.00023 D29 3.12753 -0.00001 0.00107 -0.00095 0.00012 3.12765 D30 -3.13129 0.00000 0.00037 -0.00041 -0.00005 -3.13133 D31 -0.00409 0.00001 0.00069 -0.00005 0.00064 -0.00345 D32 -0.03078 -0.00002 -0.00087 0.00120 0.00033 -0.03046 D33 3.10694 0.00003 0.00102 -0.00013 0.00088 3.10783 D34 3.12517 -0.00003 -0.00120 0.00083 -0.00036 3.12480 D35 -0.02029 0.00002 0.00069 -0.00050 0.00019 -0.02010 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.098764 0.001800 NO RMS Displacement 0.022439 0.001200 NO Predicted change in Energy=-5.033054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439322 0.639728 0.296923 2 8 0 0.037133 -0.292055 1.308799 3 6 0 0.904151 -0.758217 2.238447 4 6 0 2.382247 -0.531639 2.062329 5 6 0 3.110231 -0.990215 0.950952 6 6 0 4.497830 -0.822617 0.900440 7 6 0 5.167782 -0.205436 1.955049 8 6 0 4.460819 0.235923 3.074875 9 6 0 3.080883 0.053260 3.126396 10 1 0 2.517049 0.361053 4.001680 11 1 0 4.980521 0.705538 3.904210 12 1 0 6.245663 -0.079999 1.901644 13 1 0 5.050526 -1.186002 0.035701 14 8 0 2.420396 -1.617293 -0.051293 15 1 0 3.049481 -1.935814 -0.717426 16 8 0 0.467507 -1.323575 3.214936 17 1 0 1.142440 1.380385 0.690480 18 1 0 -0.477713 1.142672 -0.016617 19 1 0 0.885382 0.117751 -0.551982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433132 0.000000 3 C 2.437177 1.353984 0.000000 4 C 2.874668 2.474827 1.505697 0.000000 5 C 3.196596 3.171657 2.564811 1.405492 0.000000 6 C 4.355935 4.510661 3.835223 2.431119 1.398596 7 C 5.081537 5.171914 4.308646 2.806621 2.420248 8 C 4.904337 4.792367 3.786531 2.436157 2.799741 9 C 3.915061 3.561926 2.486988 1.400870 2.412935 10 H 4.256740 3.718621 2.638787 2.139195 3.388913 11 H 5.799943 5.671723 4.640489 3.416747 3.885266 12 H 6.066855 6.240375 5.394920 3.893042 3.400476 13 H 4.966360 5.249193 4.714607 3.413960 2.154243 14 O 3.023253 3.047302 2.877485 2.376446 1.368794 15 H 3.804636 3.985193 3.837494 3.184956 1.918681 16 O 3.517123 2.209664 1.209884 2.371054 3.495818 17 H 1.094457 2.097875 2.650773 2.659873 3.091890 18 H 1.091885 2.019960 3.257030 3.912124 4.284710 19 H 1.091820 2.085659 2.924750 3.081709 2.904540 6 7 8 9 10 6 C 0.000000 7 C 1.393538 0.000000 8 C 2.418686 1.395924 0.000000 9 C 2.780248 2.407099 1.392927 0.000000 10 H 3.865521 3.396468 2.157051 1.085711 0.000000 11 H 3.404538 2.159668 1.085553 2.153854 2.489350 12 H 2.146814 1.086469 2.159153 3.396116 4.302004 13 H 1.088713 2.158508 3.406788 3.868806 4.953875 14 O 2.419305 3.683324 4.167813 3.650301 4.511074 15 H 2.440167 3.824072 4.592370 4.328090 5.275324 16 O 4.674544 4.993009 4.289312 2.955207 2.767230 17 H 4.019445 4.507476 4.243438 3.384155 3.727282 18 H 5.427650 6.129966 5.896492 4.871238 5.072105 19 H 4.005446 4.972786 5.094291 4.284255 4.843281 11 12 13 14 15 11 H 0.000000 12 H 2.495580 0.000000 13 H 4.306761 2.476558 0.000000 14 O 5.253169 4.561787 2.666676 0.000000 15 H 5.662612 4.529808 2.265745 0.970019 0.000000 16 O 4.995969 6.054610 5.579474 3.816844 4.743933 17 H 5.051172 5.444494 4.721039 3.342076 4.076294 18 H 6.734709 7.097777 5.998907 4.002206 4.733847 19 H 6.080567 5.898474 4.403812 2.370092 2.987946 16 17 18 19 16 O 0.000000 17 H 3.760294 0.000000 18 H 4.173578 1.783646 0.000000 19 H 4.054838 1.789982 1.787487 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099671 0.869948 1.332033 2 8 0 -2.373217 -0.018716 0.241475 3 6 0 -1.393778 -0.728531 -0.366911 4 6 0 0.049310 -0.389290 -0.103210 5 6 0 0.609601 0.872945 -0.364453 6 6 0 1.979456 1.086820 -0.180537 7 6 0 2.798250 0.047497 0.256876 8 6 0 2.259668 -1.217208 0.499890 9 6 0 0.897300 -1.428499 0.301009 10 1 0 0.464593 -2.412401 0.454210 11 1 0 2.896237 -2.032896 0.828306 12 1 0 3.860318 0.228255 0.397421 13 1 0 2.401702 2.068128 -0.390391 14 8 0 -0.221818 1.860035 -0.820513 15 1 0 0.304192 2.650582 -1.018721 16 8 0 -1.700486 -1.648372 -1.090542 17 1 0 -1.337262 0.460054 2.001775 18 1 0 -3.043057 0.965221 1.873474 19 1 0 -1.783371 1.847387 0.962386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8141936 0.9273289 0.7416922 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1700617755 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.18D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000417 -0.000275 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324576326 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084635 0.000068496 -0.000076093 2 8 -0.000007667 0.000095864 0.000056923 3 6 0.000017895 -0.000009817 -0.000100759 4 6 -0.000061823 0.000000544 0.000033834 5 6 -0.000024872 0.000113887 -0.000021801 6 6 -0.000007915 -0.000008965 -0.000008598 7 6 0.000005161 -0.000032016 0.000008968 8 6 -0.000019180 0.000033804 -0.000013041 9 6 0.000061676 -0.000019492 0.000036553 10 1 -0.000011383 0.000006642 -0.000007596 11 1 -0.000001985 0.000005059 -0.000001180 12 1 -0.000002407 0.000007474 -0.000004232 13 1 -0.000001963 0.000002904 0.000000609 14 8 -0.000011083 -0.000080960 -0.000063209 15 1 0.000004770 -0.000026479 0.000012164 16 8 -0.000020985 -0.000041820 0.000059499 17 1 -0.000006422 -0.000053575 -0.000075138 18 1 0.000016083 -0.000049361 0.000090221 19 1 0.000156736 -0.000012188 0.000072876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156736 RMS 0.000048726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193256 RMS 0.000048605 Search for a local minimum. Step number 21 out of a maximum of 93 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.53D-07 DEPred=-5.03D-06 R= 9.01D-02 Trust test= 9.01D-02 RLast= 9.02D-02 DXMaxT set to 2.68D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00091 0.00414 0.01530 0.01695 0.02032 Eigenvalues --- 0.02096 0.02133 0.02151 0.02199 0.02209 Eigenvalues --- 0.02229 0.02355 0.03719 0.07316 0.10040 Eigenvalues --- 0.10830 0.15867 0.15899 0.15996 0.15998 Eigenvalues --- 0.16013 0.16098 0.16824 0.17516 0.20540 Eigenvalues --- 0.22020 0.22965 0.23914 0.24473 0.25251 Eigenvalues --- 0.26765 0.30720 0.33844 0.34629 0.34875 Eigenvalues --- 0.35133 0.35220 0.35323 0.35857 0.39484 Eigenvalues --- 0.41631 0.42836 0.43905 0.45585 0.46679 Eigenvalues --- 0.47325 0.50513 0.52233 0.53355 0.61356 Eigenvalues --- 0.98427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.49885160D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55582 1.40797 -1.53994 0.43561 0.14054 Iteration 1 RMS(Cart)= 0.01206468 RMS(Int)= 0.00013475 Iteration 2 RMS(Cart)= 0.00014217 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70823 -0.00002 0.00047 -0.00006 0.00040 2.70863 R2 2.06822 -0.00007 0.00018 -0.00010 0.00008 2.06830 R3 2.06336 -0.00006 0.00002 -0.00023 -0.00021 2.06315 R4 2.06324 0.00001 -0.00001 0.00006 0.00005 2.06330 R5 2.55866 -0.00008 0.00039 -0.00031 0.00008 2.55874 R6 2.84536 -0.00006 0.00024 -0.00006 0.00018 2.84553 R7 2.28635 0.00008 -0.00026 0.00013 -0.00013 2.28622 R8 2.65600 0.00004 -0.00005 -0.00008 -0.00013 2.65586 R9 2.64726 0.00002 -0.00024 0.00008 -0.00015 2.64711 R10 2.64296 0.00000 -0.00006 -0.00001 -0.00007 2.64289 R11 2.58664 0.00009 0.00016 0.00011 0.00027 2.58691 R12 2.63340 0.00001 0.00012 -0.00003 0.00009 2.63349 R13 2.05737 0.00000 -0.00002 0.00001 -0.00001 2.05736 R14 2.63791 0.00001 -0.00006 0.00000 -0.00006 2.63785 R15 2.05313 0.00000 0.00000 0.00000 0.00000 2.05312 R16 2.63225 -0.00002 0.00011 0.00001 0.00012 2.63237 R17 2.05140 0.00000 0.00001 -0.00001 0.00001 2.05140 R18 2.05170 0.00000 0.00004 0.00000 0.00004 2.05174 R19 1.83307 0.00001 0.00000 0.00001 0.00000 1.83307 A1 1.94593 0.00004 -0.00092 0.00048 -0.00043 1.94549 A2 1.84059 -0.00008 -0.00058 -0.00073 -0.00130 1.83929 A3 1.93135 -0.00003 0.00127 0.00001 0.00127 1.93262 A4 1.90827 0.00003 -0.00017 0.00025 0.00008 1.90835 A5 1.91841 -0.00010 0.00104 -0.00075 0.00029 1.91869 A6 1.91779 0.00014 -0.00074 0.00077 0.00003 1.91782 A7 2.12813 -0.00016 -0.00245 0.00055 -0.00190 2.12623 A8 2.09035 -0.00019 -0.00059 -0.00022 -0.00081 2.08954 A9 2.07594 0.00010 0.00060 -0.00019 0.00041 2.07635 A10 2.11648 0.00009 -0.00003 0.00039 0.00035 2.11683 A11 2.15538 -0.00004 -0.00085 0.00016 -0.00068 2.15470 A12 2.05280 0.00003 0.00053 0.00000 0.00053 2.05333 A13 2.06979 0.00001 0.00035 -0.00014 0.00021 2.07000 A14 2.09826 -0.00003 -0.00010 0.00006 -0.00004 2.09822 A15 2.05717 0.00006 -0.00012 -0.00005 -0.00017 2.05700 A16 2.12759 -0.00004 0.00020 0.00000 0.00021 2.12779 A17 2.09753 0.00001 -0.00012 0.00007 -0.00005 2.09748 A18 2.08559 0.00000 0.00003 0.00003 0.00006 2.08565 A19 2.10002 -0.00001 0.00009 -0.00010 -0.00001 2.10001 A20 2.09862 0.00001 0.00010 -0.00008 0.00002 2.09864 A21 2.08391 0.00000 0.00001 0.00001 0.00002 2.08393 A22 2.10061 -0.00001 -0.00010 0.00006 -0.00004 2.10057 A23 2.08281 0.00000 0.00003 0.00000 0.00003 2.08284 A24 2.10272 0.00001 -0.00004 0.00005 0.00001 2.10273 A25 2.09758 0.00000 0.00001 -0.00005 -0.00004 2.09753 A26 2.11849 0.00000 -0.00026 0.00008 -0.00017 2.11832 A27 2.06205 -0.00001 0.00061 -0.00025 0.00036 2.06241 A28 2.10264 0.00001 -0.00035 0.00016 -0.00019 2.10245 A29 1.90331 0.00000 0.00030 -0.00021 0.00009 1.90340 D1 -0.66973 -0.00002 -0.03151 -0.00290 -0.03441 -0.70414 D2 -2.73901 -0.00003 -0.03048 -0.00302 -0.03350 -2.77251 D3 1.47119 -0.00014 -0.02991 -0.00353 -0.03344 1.43775 D4 -0.22250 0.00001 0.00383 0.00306 0.00690 -0.21561 D5 2.88835 0.00001 0.00308 0.00235 0.00543 2.89378 D6 -1.02962 0.00000 -0.00916 -0.00139 -0.01055 -1.04017 D7 2.22325 -0.00002 -0.00964 -0.00161 -0.01125 2.21200 D8 2.14344 0.00000 -0.00841 -0.00064 -0.00905 2.13439 D9 -0.88687 -0.00002 -0.00888 -0.00087 -0.00975 -0.89662 D10 -3.06411 -0.00002 0.00086 -0.00141 -0.00055 -3.06466 D11 0.05827 -0.00005 0.00018 -0.00091 -0.00074 0.05753 D12 -0.03482 0.00000 0.00135 -0.00118 0.00018 -0.03464 D13 3.08756 -0.00003 0.00067 -0.00068 -0.00001 3.08755 D14 3.08366 0.00003 0.00021 0.00054 0.00074 3.08440 D15 -0.05470 0.00001 -0.00086 0.00126 0.00040 -0.05430 D16 0.04773 0.00001 -0.00016 0.00031 0.00014 0.04787 D17 -3.09063 -0.00001 -0.00123 0.00103 -0.00020 -3.09083 D18 0.00536 -0.00001 -0.00131 0.00099 -0.00032 0.00504 D19 3.13723 -0.00001 -0.00085 0.00062 -0.00022 3.13701 D20 -3.11623 0.00003 -0.00059 0.00047 -0.00012 -3.11635 D21 0.01564 0.00003 -0.00013 0.00011 -0.00002 0.01562 D22 -3.07030 0.00004 0.00051 0.00026 0.00077 -3.06953 D23 0.05173 0.00000 -0.00019 0.00077 0.00058 0.05231 D24 0.01254 0.00000 0.00003 0.00010 0.00014 0.01267 D25 -3.13944 0.00001 0.00054 -0.00037 0.00017 -3.13928 D26 -3.11925 0.00000 -0.00043 0.00047 0.00004 -3.11922 D27 0.01195 0.00001 0.00008 -0.00001 0.00007 0.01202 D28 -0.00023 0.00001 0.00115 -0.00097 0.00018 -0.00005 D29 3.12765 0.00000 0.00080 -0.00072 0.00008 3.12774 D30 -3.13133 0.00000 0.00064 -0.00049 0.00015 -3.13118 D31 -0.00345 0.00000 0.00029 -0.00024 0.00005 -0.00340 D32 -0.03046 -0.00001 -0.00108 0.00076 -0.00032 -0.03078 D33 3.10783 0.00000 0.00002 0.00002 0.00003 3.10786 D34 3.12480 -0.00001 -0.00073 0.00051 -0.00022 3.12458 D35 -0.02010 0.00001 0.00037 -0.00023 0.00013 -0.01997 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.056624 0.001800 NO RMS Displacement 0.012054 0.001200 NO Predicted change in Energy=-5.261477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443084 0.646562 0.303209 2 8 0 0.036140 -0.287283 1.311580 3 6 0 0.903291 -0.761947 2.236856 4 6 0 2.381340 -0.534295 2.060929 5 6 0 3.109400 -0.994664 0.950433 6 6 0 4.496767 -0.825707 0.899119 7 6 0 5.166283 -0.204995 1.951994 8 6 0 4.459129 0.238380 3.070862 9 6 0 3.079395 0.054011 3.123390 10 1 0 2.515633 0.363486 3.998157 11 1 0 4.978488 0.710817 3.898811 12 1 0 6.243991 -0.078360 1.897979 13 1 0 5.049675 -1.190668 0.035185 14 8 0 2.419656 -1.625032 -0.050005 15 1 0 3.048725 -1.945124 -0.715401 16 8 0 0.467121 -1.333974 3.209581 17 1 0 1.124610 1.401352 0.707859 18 1 0 -0.476424 1.131430 -0.030525 19 1 0 0.915347 0.129457 -0.534469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433346 0.000000 3 C 2.436120 1.354028 0.000000 4 C 2.870686 2.474369 1.505790 0.000000 5 C 3.197149 3.174231 2.564363 1.405423 0.000000 6 C 4.353737 4.511897 3.834928 2.430999 1.398559 7 C 5.074667 5.170615 4.308647 2.806459 2.420221 8 C 4.894398 4.788969 3.786846 2.436021 2.799712 9 C 3.905724 3.558166 2.487401 1.400789 2.412958 10 H 4.245966 3.713365 2.639778 2.139368 3.389063 11 H 5.788124 5.667167 4.640944 3.416621 3.885241 12 H 6.059647 6.238984 5.394924 3.892878 3.400458 13 H 4.966683 5.251745 4.714198 3.413865 2.154244 14 O 3.031787 3.053625 2.876457 2.376387 1.368936 15 H 3.813629 3.991585 3.836484 3.184940 1.918868 16 O 3.517116 2.209914 1.209816 2.371312 3.492924 17 H 1.094499 2.097792 2.658322 2.675238 3.120757 18 H 1.091774 2.019087 3.260292 3.913519 4.282603 19 H 1.091849 2.086761 2.911183 3.053817 2.877925 6 7 8 9 10 6 C 0.000000 7 C 1.393585 0.000000 8 C 2.418711 1.395892 0.000000 9 C 2.780329 2.407146 1.392988 0.000000 10 H 3.865631 3.396453 2.157013 1.085734 0.000000 11 H 3.404573 2.159648 1.085556 2.153886 2.489210 12 H 2.146867 1.086466 2.159099 3.396147 4.301932 13 H 1.088708 2.158542 3.406795 3.868881 4.953979 14 O 2.419534 3.683539 4.167920 3.650325 4.511211 15 H 2.440613 3.824538 4.592680 4.328256 5.275556 16 O 4.672752 4.993820 4.292746 2.959376 2.774819 17 H 4.045715 4.523642 4.249153 3.386931 3.719969 18 H 5.424689 6.128340 5.897102 4.873588 5.076654 19 H 3.974177 4.936073 5.056547 4.250733 4.812524 11 12 13 14 15 11 H 0.000000 12 H 2.495521 0.000000 13 H 4.306776 2.476614 0.000000 14 O 5.253281 4.562058 2.667008 0.000000 15 H 5.662946 4.530374 2.266360 0.970020 0.000000 16 O 5.000864 6.055501 5.576480 3.810775 4.737474 17 H 5.050880 5.460218 4.751546 3.377942 4.114217 18 H 6.735923 7.095540 5.994516 3.998217 4.728732 19 H 6.041612 5.861266 4.377204 2.361331 2.981262 16 17 18 19 16 O 0.000000 17 H 3.764693 0.000000 18 H 4.179329 1.783642 0.000000 19 H 4.044806 1.790220 1.787438 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091956 0.863693 1.341975 2 8 0 -2.373123 -0.018400 0.247746 3 6 0 -1.396110 -0.723143 -0.370459 4 6 0 0.047833 -0.388246 -0.105364 5 6 0 0.611073 0.872835 -0.365454 6 6 0 1.981159 1.083636 -0.179994 7 6 0 2.797125 0.042360 0.258210 8 6 0 2.255461 -1.221172 0.500288 9 6 0 0.892857 -1.429514 0.299491 10 1 0 0.457991 -2.412589 0.452044 11 1 0 2.889802 -2.038326 0.829382 12 1 0 3.859415 0.220705 0.400130 13 1 0 2.405861 2.064029 -0.389145 14 8 0 -0.217971 1.861796 -0.822211 15 1 0 0.309829 2.651198 -1.020232 16 8 0 -1.705310 -1.635543 -1.102289 17 1 0 -1.349910 0.434171 2.022273 18 1 0 -3.040412 0.982139 1.869584 19 1 0 -1.746002 1.833154 0.977840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8129230 0.9265744 0.7431088 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1771420876 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.18D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001553 -0.000192 0.001013 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324580917 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077425 0.000030162 -0.000042373 2 8 0.000064579 0.000027521 0.000012730 3 6 0.000004659 0.000045768 -0.000061055 4 6 -0.000063019 -0.000016051 -0.000004346 5 6 0.000022143 0.000043805 0.000031505 6 6 -0.000010423 0.000004051 -0.000010686 7 6 0.000005427 -0.000030259 0.000004650 8 6 -0.000018545 0.000019773 -0.000010893 9 6 0.000067412 0.000008185 0.000024562 10 1 -0.000013237 -0.000000362 -0.000009665 11 1 -0.000000475 -0.000001770 0.000000094 12 1 -0.000002442 0.000005592 -0.000007114 13 1 -0.000000223 0.000004269 -0.000002323 14 8 -0.000017830 -0.000015198 -0.000035223 15 1 0.000003071 -0.000021643 0.000008530 16 8 -0.000043654 -0.000028331 0.000039667 17 1 -0.000018633 -0.000026071 -0.000037245 18 1 0.000021865 -0.000024492 0.000051676 19 1 0.000076749 -0.000024950 0.000047509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077425 RMS 0.000031483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083720 RMS 0.000026357 Search for a local minimum. Step number 22 out of a maximum of 93 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.59D-06 DEPred=-5.26D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 4.5090D-01 1.8805D-01 Trust test= 8.73D-01 RLast= 6.27D-02 DXMaxT set to 2.68D-01 ITU= 1 -1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00095 0.00476 0.01515 0.01692 0.02015 Eigenvalues --- 0.02085 0.02103 0.02153 0.02197 0.02208 Eigenvalues --- 0.02231 0.02381 0.03782 0.07218 0.09704 Eigenvalues --- 0.10429 0.15658 0.15908 0.15987 0.15997 Eigenvalues --- 0.16000 0.16082 0.16790 0.17143 0.20732 Eigenvalues --- 0.22023 0.22767 0.23903 0.24480 0.24960 Eigenvalues --- 0.26871 0.30736 0.33850 0.34480 0.34849 Eigenvalues --- 0.34967 0.35220 0.35322 0.35827 0.39319 Eigenvalues --- 0.41516 0.42783 0.44087 0.45550 0.46662 Eigenvalues --- 0.47343 0.50385 0.52439 0.53354 0.58979 Eigenvalues --- 0.97307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.04703797D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76317 -0.95542 -0.03854 0.31811 -0.08732 Iteration 1 RMS(Cart)= 0.01117225 RMS(Int)= 0.00014734 Iteration 2 RMS(Cart)= 0.00015251 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70863 -0.00004 0.00033 -0.00006 0.00027 2.70890 R2 2.06830 -0.00004 -0.00001 0.00010 0.00009 2.06839 R3 2.06315 -0.00004 -0.00022 -0.00003 -0.00025 2.06290 R4 2.06330 0.00001 0.00005 -0.00007 -0.00002 2.06327 R5 2.55874 -0.00007 0.00012 -0.00015 -0.00002 2.55872 R6 2.84553 -0.00002 0.00006 -0.00007 0.00000 2.84553 R7 2.28622 0.00006 -0.00003 0.00004 0.00001 2.28623 R8 2.65586 0.00001 -0.00004 -0.00002 -0.00006 2.65580 R9 2.64711 0.00003 0.00007 -0.00001 0.00006 2.64717 R10 2.64289 -0.00001 0.00000 -0.00005 -0.00005 2.64285 R11 2.58691 0.00004 0.00016 0.00006 0.00022 2.58714 R12 2.63349 -0.00001 -0.00005 0.00002 -0.00003 2.63346 R13 2.05736 0.00000 0.00001 0.00000 0.00001 2.05737 R14 2.63785 0.00001 0.00001 0.00001 0.00001 2.63787 R15 2.05312 0.00000 0.00000 0.00000 -0.00001 2.05312 R16 2.63237 -0.00001 -0.00001 -0.00001 -0.00002 2.63234 R17 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R18 2.05174 0.00000 0.00001 0.00001 0.00002 2.05176 R19 1.83307 0.00000 0.00001 0.00001 0.00002 1.83309 A1 1.94549 0.00002 -0.00039 -0.00019 -0.00058 1.94491 A2 1.83929 -0.00003 -0.00133 0.00024 -0.00109 1.83820 A3 1.93262 -0.00004 0.00115 -0.00012 0.00102 1.93364 A4 1.90835 0.00001 -0.00004 -0.00011 -0.00015 1.90820 A5 1.91869 -0.00003 0.00048 -0.00004 0.00045 1.91914 A6 1.91782 0.00008 0.00006 0.00023 0.00029 1.91811 A7 2.12623 -0.00001 -0.00163 0.00034 -0.00129 2.12494 A8 2.08954 -0.00008 -0.00040 -0.00005 -0.00045 2.08909 A9 2.07635 0.00002 0.00012 0.00003 0.00015 2.07651 A10 2.11683 0.00007 0.00027 0.00003 0.00030 2.11713 A11 2.15470 -0.00003 0.00010 -0.00015 -0.00005 2.15465 A12 2.05333 0.00005 0.00000 0.00018 0.00018 2.05352 A13 2.07000 -0.00001 -0.00008 -0.00003 -0.00011 2.06989 A14 2.09822 0.00001 0.00002 0.00007 0.00010 2.09832 A15 2.05700 0.00000 0.00017 -0.00010 0.00007 2.05707 A16 2.12779 -0.00002 -0.00019 0.00003 -0.00017 2.12763 A17 2.09748 0.00000 0.00006 -0.00005 0.00000 2.09748 A18 2.08565 0.00000 -0.00005 0.00004 -0.00001 2.08565 A19 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 A20 2.09864 0.00000 -0.00006 0.00000 -0.00005 2.09859 A21 2.08393 0.00000 0.00002 -0.00002 0.00001 2.08394 A22 2.10057 0.00000 0.00003 0.00001 0.00005 2.10062 A23 2.08284 0.00000 0.00001 0.00001 0.00002 2.08287 A24 2.10273 0.00000 0.00000 0.00001 0.00000 2.10273 A25 2.09753 0.00000 -0.00001 -0.00002 -0.00003 2.09750 A26 2.11832 0.00000 0.00004 -0.00001 0.00003 2.11835 A27 2.06241 -0.00002 0.00000 -0.00007 -0.00007 2.06234 A28 2.10245 0.00002 -0.00004 0.00008 0.00004 2.10249 A29 1.90340 0.00000 0.00004 0.00000 0.00004 1.90344 D1 -0.70414 -0.00002 -0.02948 -0.00052 -0.03000 -0.73414 D2 -2.77251 -0.00002 -0.02843 -0.00044 -0.02887 -2.80138 D3 1.43775 -0.00007 -0.02832 -0.00079 -0.02911 1.40864 D4 -0.21561 -0.00002 -0.00057 -0.00006 -0.00063 -0.21623 D5 2.89378 0.00002 -0.00094 0.00028 -0.00066 2.89312 D6 -1.04017 0.00004 -0.00283 -0.00017 -0.00300 -1.04318 D7 2.21200 0.00003 -0.00302 -0.00021 -0.00323 2.20877 D8 2.13439 0.00001 -0.00245 -0.00052 -0.00297 2.13142 D9 -0.89662 0.00000 -0.00263 -0.00057 -0.00320 -0.89982 D10 -3.06466 -0.00001 -0.00056 -0.00018 -0.00073 -3.06539 D11 0.05753 -0.00001 -0.00076 0.00015 -0.00061 0.05692 D12 -0.03464 0.00000 -0.00036 -0.00012 -0.00048 -0.03512 D13 3.08755 0.00000 -0.00056 0.00020 -0.00036 3.08719 D14 3.08440 0.00001 0.00044 0.00006 0.00051 3.08491 D15 -0.05430 0.00000 0.00052 -0.00007 0.00045 -0.05385 D16 0.04787 0.00000 0.00025 0.00003 0.00029 0.04816 D17 -3.09083 0.00000 0.00033 -0.00010 0.00023 -3.09060 D18 0.00504 0.00000 0.00030 0.00017 0.00047 0.00551 D19 3.13701 0.00001 0.00014 0.00033 0.00046 3.13747 D20 -3.11635 0.00000 0.00051 -0.00017 0.00034 -3.11601 D21 0.01562 0.00001 0.00034 -0.00001 0.00033 0.01595 D22 -3.06953 0.00001 0.00161 0.00017 0.00178 -3.06775 D23 0.05231 0.00001 0.00141 0.00050 0.00191 0.05422 D24 0.01267 -0.00001 -0.00012 -0.00012 -0.00025 0.01243 D25 -3.13928 0.00000 -0.00004 0.00012 0.00007 -3.13920 D26 -3.11922 -0.00001 0.00004 -0.00029 -0.00024 -3.11946 D27 0.01202 0.00000 0.00013 -0.00005 0.00008 0.01210 D28 -0.00005 0.00000 0.00001 0.00004 0.00005 0.00000 D29 3.12774 0.00000 -0.00015 0.00001 -0.00013 3.12760 D30 -3.13118 0.00000 -0.00007 -0.00021 -0.00027 -3.13146 D31 -0.00340 -0.00001 -0.00023 -0.00023 -0.00046 -0.00386 D32 -0.03078 0.00000 -0.00008 0.00001 -0.00007 -0.03085 D33 3.10786 0.00000 -0.00016 0.00014 -0.00001 3.10785 D34 3.12458 0.00000 0.00008 0.00003 0.00011 3.12469 D35 -0.01997 0.00000 0.00000 0.00017 0.00017 -0.01980 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.053918 0.001800 NO RMS Displacement 0.011175 0.001200 NO Predicted change in Energy=-1.442855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444893 0.650881 0.306925 2 8 0 0.035844 -0.285427 1.312357 3 6 0 0.902797 -0.762687 2.236463 4 6 0 2.380865 -0.535449 2.060162 5 6 0 3.108634 -0.996938 0.949983 6 6 0 4.495895 -0.827587 0.897775 7 6 0 5.165782 -0.205815 1.949766 8 6 0 4.458997 0.238493 3.068505 9 6 0 3.079332 0.053927 3.121801 10 1 0 2.515848 0.364111 3.996505 11 1 0 4.978621 0.711663 3.895868 12 1 0 6.243407 -0.078818 1.895034 13 1 0 5.048442 -1.193085 0.033834 14 8 0 2.418726 -1.628767 -0.049581 15 1 0 3.047798 -1.950886 -0.714008 16 8 0 0.466544 -1.336428 3.208150 17 1 0 1.102754 1.421146 0.721581 18 1 0 -0.477406 1.115521 -0.046851 19 1 0 0.943879 0.139591 -0.518728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433488 0.000000 3 C 2.435358 1.354015 0.000000 4 C 2.868659 2.474035 1.505790 0.000000 5 C 3.197554 3.174840 2.564298 1.405388 0.000000 6 C 4.352653 4.511970 3.834925 2.431016 1.398534 7 C 5.071455 5.170000 4.308752 2.806530 2.420186 8 C 4.889726 4.787779 3.786979 2.436057 2.799626 9 C 3.901301 3.556974 2.487566 1.400820 2.412875 10 H 4.240766 3.711734 2.639953 2.139358 3.388974 11 H 5.782638 5.665666 4.641086 3.416643 3.885152 12 H 6.056181 6.238273 5.395032 3.892944 3.400422 13 H 4.966634 5.252105 4.714148 3.413863 2.154219 14 O 3.036430 3.055744 2.876480 2.376508 1.369054 15 H 3.819242 3.993968 3.836421 3.185008 1.919006 16 O 3.516671 2.210008 1.209823 2.371512 3.492164 17 H 1.094545 2.097547 2.665329 2.693256 3.150056 18 H 1.091642 2.018298 3.262843 3.915982 4.279702 19 H 1.091837 2.087592 2.899461 3.028412 2.852188 6 7 8 9 10 6 C 0.000000 7 C 1.393568 0.000000 8 C 2.418668 1.395899 0.000000 9 C 2.780289 2.407157 1.392975 0.000000 10 H 3.865599 3.396485 2.157033 1.085742 0.000000 11 H 3.404538 2.159655 1.085555 2.153857 2.489212 12 H 2.146853 1.086462 2.159130 3.396167 4.301984 13 H 1.088711 2.158533 3.406771 3.868846 4.953954 14 O 2.419505 3.683544 4.167952 3.650414 4.511298 15 H 2.440621 3.824503 4.592632 4.328244 5.275520 16 O 4.672517 4.994463 4.294130 2.960947 2.777226 17 H 4.074463 4.545727 4.262756 3.396646 3.720119 18 H 5.422334 6.130088 5.902770 4.880340 5.086542 19 H 3.944456 4.902778 5.023353 4.221486 4.786316 11 12 13 14 15 11 H 0.000000 12 H 2.495573 0.000000 13 H 4.306768 2.476610 0.000000 14 O 5.253308 4.562023 2.666868 0.000000 15 H 5.662880 4.530304 2.266299 0.970028 0.000000 16 O 5.002647 6.056237 5.575897 3.809106 4.735373 17 H 5.059823 5.482080 4.782850 3.410050 4.149062 18 H 6.743617 7.096950 5.989255 3.989825 4.719641 19 H 6.007918 5.827431 4.350723 2.349971 2.972323 16 17 18 19 16 O 0.000000 17 H 3.767228 0.000000 18 H 4.183076 1.783480 0.000000 19 H 4.036843 1.790528 1.787501 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088314 0.860296 1.346877 2 8 0 -2.373053 -0.016836 0.249402 3 6 0 -1.397329 -0.720559 -0.371961 4 6 0 0.047006 -0.387691 -0.106444 5 6 0 0.611863 0.872781 -0.365794 6 6 0 1.981995 1.082125 -0.179218 7 6 0 2.796628 0.039781 0.258875 8 6 0 2.253447 -1.223290 0.499997 9 6 0 0.890752 -1.430078 0.298305 10 1 0 0.454709 -2.412761 0.450088 11 1 0 2.886732 -2.041343 0.828886 12 1 0 3.858973 0.217013 0.401741 13 1 0 2.407792 2.062247 -0.387424 14 8 0 -0.215722 1.862963 -0.822908 15 1 0 0.313362 2.651278 -1.021866 16 8 0 -1.707949 -1.630178 -1.106659 17 1 0 -1.368895 0.413139 2.040070 18 1 0 -3.042476 1.001999 1.857933 19 1 0 -1.712698 1.820648 0.988067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8123346 0.9262716 0.7436898 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1799723562 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.17D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 -0.000033 0.000573 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324581432 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005349 -0.000008971 0.000024810 2 8 0.000045753 -0.000004165 0.000000961 3 6 -0.000029867 0.000024095 -0.000029175 4 6 -0.000005774 -0.000006564 0.000003841 5 6 0.000016826 -0.000007313 0.000010944 6 6 -0.000000889 -0.000003617 -0.000004765 7 6 -0.000000744 0.000001681 0.000004295 8 6 -0.000002339 0.000003600 -0.000004940 9 6 0.000012554 0.000008460 -0.000001092 10 1 -0.000001071 0.000006162 -0.000002877 11 1 0.000000804 0.000002496 -0.000001086 12 1 0.000000176 0.000000253 0.000000623 13 1 -0.000000433 -0.000002363 0.000003889 14 8 -0.000009625 0.000006249 -0.000003482 15 1 0.000000463 -0.000009180 0.000007329 16 8 -0.000010175 -0.000001508 0.000008107 17 1 0.000003320 -0.000010619 -0.000000917 18 1 0.000004298 -0.000003838 -0.000003732 19 1 -0.000028629 0.000005142 -0.000012735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045753 RMS 0.000011660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039318 RMS 0.000009821 Search for a local minimum. Step number 23 out of a maximum of 93 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.15D-07 DEPred=-1.44D-06 R= 3.57D-01 Trust test= 3.57D-01 RLast= 5.13D-02 DXMaxT set to 2.68D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00445 0.01517 0.01684 0.01989 Eigenvalues --- 0.02071 0.02103 0.02154 0.02197 0.02208 Eigenvalues --- 0.02233 0.02405 0.03753 0.07194 0.09621 Eigenvalues --- 0.10379 0.15559 0.15903 0.15979 0.15996 Eigenvalues --- 0.16000 0.16100 0.16762 0.17114 0.20724 Eigenvalues --- 0.22026 0.22695 0.23732 0.24461 0.24952 Eigenvalues --- 0.26950 0.30706 0.33828 0.34359 0.34844 Eigenvalues --- 0.34970 0.35220 0.35322 0.35808 0.39192 Eigenvalues --- 0.41542 0.42735 0.44057 0.45548 0.46662 Eigenvalues --- 0.47313 0.50006 0.52353 0.53352 0.57806 Eigenvalues --- 0.96976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.85903577D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81121 0.09180 0.17219 -0.10670 0.03151 Iteration 1 RMS(Cart)= 0.00532430 RMS(Int)= 0.00003348 Iteration 2 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70890 -0.00002 -0.00016 -0.00005 -0.00021 2.70869 R2 2.06839 0.00000 -0.00003 -0.00004 -0.00007 2.06832 R3 2.06290 0.00000 0.00007 -0.00003 0.00005 2.06295 R4 2.06327 -0.00001 -0.00001 0.00001 0.00000 2.06327 R5 2.55872 -0.00004 -0.00007 -0.00005 -0.00012 2.55859 R6 2.84553 0.00001 -0.00006 0.00002 -0.00004 2.84549 R7 2.28623 0.00001 0.00003 0.00001 0.00004 2.28627 R8 2.65580 0.00000 0.00003 0.00001 0.00004 2.65584 R9 2.64717 0.00001 -0.00001 0.00002 0.00001 2.64717 R10 2.64285 0.00000 0.00001 0.00000 0.00001 2.64286 R11 2.58714 0.00000 -0.00007 0.00002 -0.00004 2.58709 R12 2.63346 0.00000 0.00002 0.00000 0.00002 2.63348 R13 2.05737 0.00000 0.00000 0.00000 -0.00001 2.05736 R14 2.63787 0.00000 0.00000 0.00000 0.00000 2.63786 R15 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R16 2.63234 0.00000 0.00000 -0.00001 -0.00001 2.63233 R17 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R18 2.05176 0.00000 0.00000 0.00000 -0.00001 2.05175 R19 1.83309 0.00000 0.00000 0.00000 0.00000 1.83309 A1 1.94491 -0.00001 0.00026 0.00004 0.00030 1.94521 A2 1.83820 0.00000 0.00052 -0.00008 0.00044 1.83864 A3 1.93364 0.00001 -0.00052 -0.00001 -0.00053 1.93311 A4 1.90820 0.00001 0.00006 0.00003 0.00009 1.90830 A5 1.91914 0.00001 -0.00036 0.00001 -0.00035 1.91879 A6 1.91811 -0.00002 0.00008 0.00001 0.00009 1.91820 A7 2.12494 0.00004 0.00070 0.00009 0.00078 2.12572 A8 2.08909 0.00002 0.00012 0.00000 0.00012 2.08921 A9 2.07651 -0.00002 -0.00004 -0.00003 -0.00008 2.07643 A10 2.11713 0.00000 -0.00007 0.00003 -0.00004 2.11709 A11 2.15465 0.00001 0.00001 0.00001 0.00002 2.15467 A12 2.05352 0.00000 -0.00003 0.00002 -0.00001 2.05351 A13 2.06989 -0.00001 0.00003 -0.00002 0.00001 2.06990 A14 2.09832 0.00000 -0.00003 0.00002 -0.00002 2.09830 A15 2.05707 -0.00001 -0.00003 0.00000 -0.00003 2.05704 A16 2.12763 0.00000 0.00007 -0.00002 0.00005 2.12767 A17 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09748 A18 2.08565 0.00000 0.00002 0.00001 0.00002 2.08567 A19 2.10002 0.00000 -0.00001 0.00000 -0.00001 2.10000 A20 2.09859 0.00000 0.00002 0.00000 0.00002 2.09861 A21 2.08394 0.00000 -0.00001 0.00000 0.00000 2.08393 A22 2.10062 0.00000 -0.00002 0.00000 -0.00002 2.10060 A23 2.08287 0.00000 -0.00001 0.00000 -0.00001 2.08286 A24 2.10273 0.00000 0.00001 0.00000 0.00001 2.10274 A25 2.09750 0.00000 0.00001 0.00000 0.00000 2.09751 A26 2.11835 0.00000 0.00000 0.00001 0.00001 2.11836 A27 2.06234 0.00000 -0.00004 -0.00002 -0.00006 2.06228 A28 2.10249 0.00000 0.00004 0.00001 0.00005 2.10254 A29 1.90344 0.00000 -0.00006 0.00002 -0.00004 1.90341 D1 -0.73414 0.00002 0.01412 0.00012 0.01424 -0.71989 D2 -2.80138 0.00002 0.01360 0.00011 0.01372 -2.78766 D3 1.40864 0.00003 0.01348 0.00015 0.01363 1.42227 D4 -0.21623 0.00001 -0.00003 0.00046 0.00043 -0.21581 D5 2.89312 0.00000 0.00007 0.00041 0.00048 2.89361 D6 -1.04318 -0.00001 0.00160 0.00011 0.00171 -1.04146 D7 2.20877 -0.00001 0.00155 -0.00004 0.00151 2.21028 D8 2.13142 0.00000 0.00150 0.00016 0.00166 2.13308 D9 -0.89982 0.00000 0.00145 0.00001 0.00145 -0.89837 D10 -3.06539 0.00000 0.00002 -0.00006 -0.00004 -3.06543 D11 0.05692 0.00000 0.00005 -0.00015 -0.00010 0.05683 D12 -0.03512 0.00000 0.00007 0.00010 0.00016 -0.03496 D13 3.08719 0.00000 0.00010 0.00000 0.00010 3.08729 D14 3.08491 0.00000 -0.00002 0.00010 0.00008 3.08499 D15 -0.05385 0.00000 -0.00001 0.00004 0.00003 -0.05383 D16 0.04816 0.00000 -0.00007 -0.00004 -0.00012 0.04805 D17 -3.09060 0.00000 -0.00006 -0.00010 -0.00017 -3.09077 D18 0.00551 0.00000 -0.00008 -0.00002 -0.00010 0.00540 D19 3.13747 0.00000 -0.00005 0.00000 -0.00005 3.13742 D20 -3.11601 0.00000 -0.00012 0.00007 -0.00004 -3.11606 D21 0.01595 0.00000 -0.00008 0.00009 0.00001 0.01596 D22 -3.06775 0.00000 -0.00059 0.00040 -0.00020 -3.06795 D23 0.05422 0.00001 -0.00056 0.00030 -0.00025 0.05396 D24 0.01243 0.00000 0.00010 -0.00011 0.00000 0.01242 D25 -3.13920 0.00000 0.00000 0.00005 0.00005 -3.13915 D26 -3.11946 0.00000 0.00007 -0.00012 -0.00006 -3.11952 D27 0.01210 0.00000 -0.00004 0.00004 0.00000 0.01209 D28 0.00000 0.00000 -0.00011 0.00016 0.00005 0.00005 D29 3.12760 0.00000 0.00000 0.00007 0.00007 3.12767 D30 -3.13146 0.00000 0.00000 0.00000 -0.00001 -3.13147 D31 -0.00386 0.00000 0.00011 -0.00009 0.00002 -0.00384 D32 -0.03085 0.00000 0.00009 -0.00008 0.00001 -0.03084 D33 3.10785 0.00000 0.00008 -0.00002 0.00007 3.10791 D34 3.12469 0.00000 -0.00002 0.00001 -0.00001 3.12468 D35 -0.01980 0.00000 -0.00003 0.00007 0.00004 -0.01975 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.024886 0.001800 NO RMS Displacement 0.005325 0.001200 NO Predicted change in Energy=-3.770476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444306 0.648785 0.305066 2 8 0 0.036151 -0.286139 1.311990 3 6 0 0.902936 -0.762291 2.236730 4 6 0 2.381012 -0.535044 2.060702 5 6 0 3.108871 -0.995815 0.950254 6 6 0 4.496145 -0.826459 0.898293 7 6 0 5.165926 -0.205297 1.950723 8 6 0 4.459045 0.238392 3.069645 9 6 0 3.079385 0.053776 3.122716 10 1 0 2.515766 0.363510 3.997490 11 1 0 4.978588 0.711136 3.897303 12 1 0 6.243554 -0.078245 1.896162 13 1 0 5.048792 -1.191419 0.034191 14 8 0 2.419008 -1.626994 -0.049719 15 1 0 3.048114 -1.948519 -0.714399 16 8 0 0.466473 -1.335193 3.208844 17 1 0 1.113588 1.411702 0.714901 18 1 0 -0.476719 1.123088 -0.039150 19 1 0 0.930710 0.134472 -0.526197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433378 0.000000 3 C 2.435735 1.353950 0.000000 4 C 2.869589 2.474044 1.505767 0.000000 5 C 3.197012 3.174287 2.564313 1.405412 0.000000 6 C 4.352662 4.511612 3.834930 2.431030 1.398539 7 C 5.072606 5.170020 4.308727 2.806524 2.420192 8 C 4.891774 4.788160 3.786955 2.436061 2.799652 9 C 3.903438 3.557463 2.487542 1.400824 2.412903 10 H 4.243386 3.712471 2.639872 2.139323 3.388980 11 H 5.785133 5.666224 4.641060 3.416646 3.885180 12 H 6.057345 6.238296 5.395008 3.892939 3.400428 13 H 4.965986 5.251559 4.714176 3.413887 2.154235 14 O 3.033890 3.054529 2.876462 2.376484 1.369030 15 H 3.816427 3.992703 3.836416 3.184984 1.918960 16 O 3.516901 2.209921 1.209844 2.371482 3.492660 17 H 1.094507 2.097630 2.662063 2.684653 3.135711 18 H 1.091666 2.018548 3.261553 3.914767 4.280785 19 H 1.091835 2.087123 2.904948 3.040341 2.863886 6 7 8 9 10 6 C 0.000000 7 C 1.393577 0.000000 8 C 2.418688 1.395897 0.000000 9 C 2.780303 2.407144 1.392969 0.000000 10 H 3.865611 3.396490 2.157055 1.085740 0.000000 11 H 3.404557 2.159657 1.085555 2.153853 2.489252 12 H 2.146859 1.086463 2.159119 3.396150 4.301992 13 H 1.088709 2.158530 3.406779 3.868858 4.953964 14 O 2.419521 3.683551 4.167955 3.650402 4.511249 15 H 2.440613 3.824503 4.592635 4.328235 5.275488 16 O 4.672870 4.994436 4.293736 2.960399 2.776176 17 H 4.060134 4.534686 4.256002 3.392034 3.720241 18 H 5.422998 6.128918 5.899920 4.877161 5.081966 19 H 3.957890 4.918092 5.038852 4.235314 4.798813 11 12 13 14 15 11 H 0.000000 12 H 2.495562 0.000000 13 H 4.306771 2.476600 0.000000 14 O 5.253312 4.562042 2.666933 0.000000 15 H 5.662887 4.530319 2.266341 0.970027 0.000000 16 O 5.002062 6.056213 5.576445 3.809957 4.736335 17 H 5.055363 5.471002 4.767120 3.394471 4.132357 18 H 6.739862 7.095823 5.991126 3.993531 4.723894 19 H 6.023721 5.842892 4.362410 2.354745 2.976184 16 17 18 19 16 O 0.000000 17 H 3.766158 0.000000 18 H 4.181175 1.783527 0.000000 19 H 4.040540 1.790275 1.787577 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089653 0.862261 1.344525 2 8 0 -2.372862 -0.017478 0.248887 3 6 0 -1.396826 -0.721864 -0.371092 4 6 0 0.047372 -0.388098 -0.106084 5 6 0 0.611415 0.872703 -0.365739 6 6 0 1.981483 1.082862 -0.179566 7 6 0 2.796817 0.041060 0.258537 8 6 0 2.254432 -1.222271 0.500075 9 6 0 0.891819 -1.429894 0.298734 10 1 0 0.456320 -2.412758 0.450887 11 1 0 2.888262 -2.039875 0.829034 12 1 0 3.859093 0.218934 0.401133 13 1 0 2.406682 2.063184 -0.388036 14 8 0 -0.216895 1.862275 -0.822787 15 1 0 0.311644 2.650938 -1.021805 16 8 0 -1.707085 -1.632846 -1.104287 17 1 0 -1.359286 0.423620 2.031623 18 1 0 -3.041129 0.992929 1.863518 19 1 0 -1.728000 1.826867 0.982797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8125842 0.9264685 0.7434318 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1847012415 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.17D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000400 -0.000021 -0.000259 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.324581868 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001481 0.000005862 -0.000003167 2 8 0.000003908 0.000004118 0.000003415 3 6 -0.000002016 0.000001627 -0.000005080 4 6 -0.000002894 0.000000779 -0.000001478 5 6 0.000003239 -0.000000057 0.000009993 6 6 -0.000000333 -0.000001224 -0.000000959 7 6 -0.000000773 0.000001265 -0.000002716 8 6 -0.000001903 0.000001420 -0.000000699 9 6 0.000005429 0.000003838 0.000000997 10 1 0.000000416 0.000005054 -0.000001813 11 1 0.000001107 0.000002321 -0.000001789 12 1 0.000000180 -0.000001360 -0.000000301 13 1 -0.000001194 -0.000003727 0.000001821 14 8 -0.000000476 0.000001035 -0.000004621 15 1 -0.000000180 -0.000010468 0.000006924 16 8 -0.000004215 0.000003061 0.000004840 17 1 -0.000006461 -0.000002929 -0.000007192 18 1 0.000000553 -0.000003416 -0.000000934 19 1 0.000007093 -0.000007198 0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010468 RMS 0.000003799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008704 RMS 0.000002923 Search for a local minimum. Step number 24 out of a maximum of 93 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.36D-07 DEPred=-3.77D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.43D-02 DXMaxT set to 2.68D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00156 0.00491 0.01522 0.01688 0.01926 Eigenvalues --- 0.02057 0.02107 0.02158 0.02197 0.02208 Eigenvalues --- 0.02238 0.02419 0.03768 0.07199 0.09611 Eigenvalues --- 0.10377 0.15522 0.15910 0.15968 0.15996 Eigenvalues --- 0.16001 0.16121 0.16757 0.17113 0.21084 Eigenvalues --- 0.22033 0.22590 0.23533 0.24464 0.25034 Eigenvalues --- 0.27028 0.31045 0.33835 0.34434 0.34857 Eigenvalues --- 0.35034 0.35220 0.35322 0.35838 0.39314 Eigenvalues --- 0.41628 0.42870 0.43506 0.45549 0.46652 Eigenvalues --- 0.47232 0.49277 0.52291 0.53349 0.59904 Eigenvalues --- 0.96782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.05693489D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82596 0.24344 -0.09865 0.04095 -0.01171 Iteration 1 RMS(Cart)= 0.00114488 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70869 0.00000 0.00004 -0.00001 0.00003 2.70872 R2 2.06832 -0.00001 0.00002 -0.00002 0.00000 2.06832 R3 2.06295 0.00000 -0.00002 0.00000 -0.00002 2.06293 R4 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R5 2.55859 0.00000 0.00001 -0.00001 0.00000 2.55859 R6 2.84549 0.00000 0.00000 0.00002 0.00002 2.84550 R7 2.28627 0.00000 0.00000 0.00000 0.00000 2.28627 R8 2.65584 0.00000 -0.00001 0.00000 -0.00001 2.65583 R9 2.64717 0.00000 0.00000 0.00001 0.00001 2.64718 R10 2.64286 0.00000 0.00000 0.00000 -0.00001 2.64285 R11 2.58709 0.00000 0.00002 0.00000 0.00002 2.58711 R12 2.63348 0.00000 0.00000 0.00000 -0.00001 2.63347 R13 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R14 2.63786 0.00000 0.00000 0.00000 0.00000 2.63786 R15 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R16 2.63233 0.00000 0.00000 0.00000 0.00000 2.63233 R17 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R18 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R19 1.83309 0.00000 0.00000 0.00000 0.00000 1.83309 A1 1.94521 0.00000 -0.00007 0.00001 -0.00006 1.94515 A2 1.83864 0.00000 -0.00009 -0.00002 -0.00011 1.83853 A3 1.93311 -0.00001 0.00010 0.00001 0.00011 1.93322 A4 1.90830 0.00000 -0.00002 0.00000 -0.00002 1.90828 A5 1.91879 0.00000 0.00006 0.00002 0.00008 1.91887 A6 1.91820 0.00001 0.00002 -0.00003 -0.00002 1.91818 A7 2.12572 0.00001 -0.00013 0.00002 -0.00012 2.12561 A8 2.08921 0.00000 -0.00003 0.00000 -0.00003 2.08917 A9 2.07643 0.00000 0.00002 -0.00001 0.00001 2.07644 A10 2.11709 0.00000 0.00002 0.00000 0.00002 2.11711 A11 2.15467 0.00000 0.00000 -0.00001 -0.00001 2.15466 A12 2.05351 0.00001 0.00001 0.00001 0.00002 2.05353 A13 2.06990 0.00000 -0.00001 -0.00001 -0.00002 2.06988 A14 2.09830 0.00000 0.00001 0.00001 0.00002 2.09832 A15 2.05704 0.00000 0.00001 -0.00001 0.00000 2.05704 A16 2.12767 -0.00001 -0.00001 0.00000 -0.00002 2.12766 A17 2.09748 0.00000 0.00000 0.00000 0.00000 2.09747 A18 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A19 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A20 2.09861 0.00000 -0.00001 0.00000 -0.00001 2.09860 A21 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A22 2.10060 0.00000 0.00001 0.00000 0.00000 2.10060 A23 2.08286 0.00000 0.00000 0.00000 0.00001 2.08286 A24 2.10274 0.00000 0.00000 -0.00001 -0.00001 2.10273 A25 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A26 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A27 2.06228 0.00000 0.00000 0.00001 0.00000 2.06229 A28 2.10254 0.00000 0.00000 -0.00001 -0.00001 2.10254 A29 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -0.71989 -0.00001 -0.00295 -0.00007 -0.00302 -0.72291 D2 -2.78766 -0.00001 -0.00283 -0.00007 -0.00291 -2.79057 D3 1.42227 -0.00001 -0.00285 -0.00003 -0.00288 1.41939 D4 -0.21581 -0.00001 -0.00014 0.00002 -0.00013 -0.21593 D5 2.89361 0.00000 -0.00013 0.00001 -0.00013 2.89348 D6 -1.04146 0.00000 -0.00029 -0.00008 -0.00037 -1.04183 D7 2.21028 0.00000 -0.00026 -0.00005 -0.00031 2.20997 D8 2.13308 0.00000 -0.00030 -0.00007 -0.00036 2.13271 D9 -0.89837 0.00000 -0.00028 -0.00003 -0.00031 -0.89867 D10 -3.06543 0.00000 -0.00004 0.00002 -0.00002 -3.06545 D11 0.05683 0.00000 -0.00001 0.00005 0.00004 0.05686 D12 -0.03496 0.00000 -0.00006 -0.00001 -0.00007 -0.03504 D13 3.08729 0.00000 -0.00003 0.00001 -0.00002 3.08728 D14 3.08499 0.00000 0.00001 -0.00003 -0.00002 3.08497 D15 -0.05383 0.00000 0.00002 -0.00002 0.00000 -0.05383 D16 0.04805 0.00000 0.00003 0.00000 0.00004 0.04808 D17 -3.09077 0.00000 0.00004 0.00001 0.00005 -3.09072 D18 0.00540 0.00000 0.00005 0.00000 0.00005 0.00545 D19 3.13742 0.00000 0.00004 0.00001 0.00005 3.13747 D20 -3.11606 0.00000 0.00002 -0.00003 -0.00001 -3.11607 D21 0.01596 0.00000 0.00001 -0.00002 -0.00001 0.01596 D22 -3.06795 0.00001 0.00009 0.00024 0.00033 -3.06762 D23 0.05396 0.00001 0.00012 0.00027 0.00039 0.05435 D24 0.01242 0.00000 -0.00001 0.00003 0.00001 0.01244 D25 -3.13915 0.00000 0.00000 -0.00002 -0.00002 -3.13917 D26 -3.11952 0.00000 -0.00001 0.00002 0.00001 -3.11951 D27 0.01209 0.00000 0.00000 -0.00003 -0.00002 0.01207 D28 0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00000 D29 3.12767 0.00000 -0.00002 -0.00004 -0.00006 3.12761 D30 -3.13147 0.00000 -0.00002 0.00001 -0.00002 -3.13148 D31 -0.00384 0.00000 -0.00003 0.00000 -0.00003 -0.00387 D32 -0.03084 0.00000 0.00001 0.00002 0.00003 -0.03081 D33 3.10791 0.00000 0.00000 0.00001 0.00001 3.10792 D34 3.12468 0.00000 0.00001 0.00003 0.00004 3.12472 D35 -0.01975 0.00000 0.00000 0.00002 0.00002 -0.01973 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005266 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-3.539943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444403 0.649267 0.305448 2 8 0 0.036115 -0.285983 1.312038 3 6 0 0.902905 -0.762369 2.236650 4 6 0 2.380985 -0.535123 2.060589 5 6 0 3.108835 -0.996048 0.950206 6 6 0 4.496102 -0.826677 0.898174 7 6 0 5.165907 -0.205388 1.950509 8 6 0 4.459051 0.238394 3.069411 9 6 0 3.079392 0.053800 3.122530 10 1 0 2.515801 0.363619 3.997292 11 1 0 4.978622 0.711186 3.897024 12 1 0 6.243533 -0.078339 1.895909 13 1 0 5.048718 -1.191721 0.034089 14 8 0 2.418957 -1.627346 -0.049696 15 1 0 3.048079 -1.949231 -0.714186 16 8 0 0.466458 -1.335464 3.208658 17 1 0 1.111229 1.413776 0.716318 18 1 0 -0.476939 1.121472 -0.040771 19 1 0 0.933496 0.135622 -0.524649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433392 0.000000 3 C 2.435668 1.353949 0.000000 4 C 2.869433 2.474029 1.505775 0.000000 5 C 3.197182 3.174386 2.564307 1.405406 0.000000 6 C 4.352700 4.511665 3.834934 2.431035 1.398536 7 C 5.072402 5.170001 4.308746 2.806534 2.420184 8 C 4.891392 4.788079 3.786977 2.436065 2.799636 9 C 3.903037 3.557368 2.487571 1.400829 2.412890 10 H 4.242876 3.712333 2.639914 2.139330 3.388970 11 H 5.784669 5.666117 4.641086 3.416651 3.885163 12 H 6.057135 6.238274 5.395027 3.892949 3.400423 13 H 4.966145 5.251639 4.714169 3.413887 2.154230 14 O 3.034461 3.054752 2.876452 2.376488 1.369041 15 H 3.817195 3.992983 3.836385 3.184979 1.918971 16 O 3.516854 2.209926 1.209844 2.371502 3.492558 17 H 1.094507 2.097602 2.662784 2.686550 3.138851 18 H 1.091658 2.018476 3.261820 3.915067 4.280620 19 H 1.091836 2.087214 2.903807 3.037857 2.861464 6 7 8 9 10 6 C 0.000000 7 C 1.393574 0.000000 8 C 2.418682 1.395897 0.000000 9 C 2.780300 2.407147 1.392967 0.000000 10 H 3.865609 3.396491 2.157050 1.085740 0.000000 11 H 3.404549 2.159654 1.085555 2.153851 2.489246 12 H 2.146858 1.086463 2.159121 3.396152 4.301991 13 H 1.088708 2.158530 3.406775 3.868855 4.953961 14 O 2.419517 3.683547 4.167949 3.650403 4.511256 15 H 2.440615 3.824498 4.592620 4.328222 5.275474 16 O 4.672819 4.994480 4.293858 2.960556 2.776443 17 H 4.063258 4.537106 4.257521 3.393089 3.720274 18 H 5.422918 6.129230 5.900598 4.877898 5.082990 19 H 3.955073 4.914875 5.035610 4.232431 4.796209 11 12 13 14 15 11 H 0.000000 12 H 2.495559 0.000000 13 H 4.306767 2.476606 0.000000 14 O 5.253306 4.562038 2.666915 0.000000 15 H 5.662869 4.530316 2.266339 0.970027 0.000000 16 O 5.002225 6.056259 5.576348 3.809766 4.736051 17 H 5.056407 5.473425 4.770522 3.397845 4.136127 18 H 6.740750 7.096127 5.990772 3.992779 4.723183 19 H 6.020425 5.839638 4.359940 2.353768 2.975566 16 17 18 19 16 O 0.000000 17 H 3.766405 0.000000 18 H 4.181545 1.783509 0.000000 19 H 4.039776 1.790326 1.787559 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089410 0.861835 1.345041 2 8 0 -2.372881 -0.017331 0.248991 3 6 0 -1.396933 -0.721584 -0.371275 4 6 0 0.047299 -0.388022 -0.106158 5 6 0 0.611520 0.872704 -0.365759 6 6 0 1.981592 1.082716 -0.179477 7 6 0 2.796784 0.040809 0.258632 8 6 0 2.254244 -1.222479 0.500048 9 6 0 0.891617 -1.429937 0.298640 10 1 0 0.456009 -2.412765 0.450709 11 1 0 2.887974 -2.040181 0.828955 12 1 0 3.859071 0.218556 0.401297 13 1 0 2.406901 2.063008 -0.387865 14 8 0 -0.216650 1.862409 -0.822809 15 1 0 0.312040 2.650910 -1.022072 16 8 0 -1.707293 -1.632271 -1.104793 17 1 0 -1.361395 0.421375 2.033470 18 1 0 -3.041504 0.994818 1.862293 19 1 0 -1.724781 1.825562 0.983957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8125370 0.9264164 0.7434831 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1829790606 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.17D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000005 0.000054 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) = -535.324581877 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001565 -0.000000590 0.000000031 2 8 0.000001321 0.000001321 0.000001122 3 6 -0.000002733 0.000003410 -0.000002038 4 6 0.000000819 0.000000188 0.000002720 5 6 0.000000007 -0.000001349 0.000003645 6 6 -0.000000286 -0.000000687 -0.000000212 7 6 0.000000305 -0.000001550 0.000000080 8 6 -0.000000231 0.000002919 -0.000001379 9 6 0.000000197 0.000002845 -0.000001322 10 1 0.000000547 0.000005376 -0.000001186 11 1 0.000000602 0.000003723 -0.000002020 12 1 0.000000122 -0.000000916 -0.000000206 13 1 -0.000000696 -0.000003898 0.000001794 14 8 -0.000000506 0.000000994 -0.000001012 15 1 -0.000000541 -0.000008365 0.000005581 16 8 -0.000000841 0.000004236 0.000002270 17 1 -0.000000811 -0.000001027 -0.000003965 18 1 0.000000188 -0.000001895 -0.000003123 19 1 0.000000974 -0.000004734 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008365 RMS 0.000002400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003638 RMS 0.000000906 Search for a local minimum. Step number 25 out of a maximum of 93 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -9.43D-09 DEPred=-3.54D-08 R= 2.66D-01 Trust test= 2.66D-01 RLast= 5.17D-03 DXMaxT set to 2.68D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 1 -1 1 1 -1 1 1 0 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00145 0.00476 0.01521 0.01658 0.01726 Eigenvalues --- 0.02049 0.02108 0.02158 0.02198 0.02208 Eigenvalues --- 0.02238 0.02446 0.03779 0.07229 0.09668 Eigenvalues --- 0.10394 0.15521 0.15914 0.15964 0.15996 Eigenvalues --- 0.16001 0.16145 0.16752 0.17130 0.21013 Eigenvalues --- 0.22031 0.22508 0.23494 0.24424 0.25092 Eigenvalues --- 0.27017 0.31109 0.33854 0.34471 0.34863 Eigenvalues --- 0.35089 0.35220 0.35323 0.35855 0.39351 Eigenvalues --- 0.41701 0.42860 0.43279 0.45550 0.46648 Eigenvalues --- 0.47171 0.48949 0.52277 0.53350 0.60869 Eigenvalues --- 0.96751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.66100761D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.43860 -0.37579 -0.04960 -0.01166 -0.00156 Iteration 1 RMS(Cart)= 0.00033913 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70872 0.00000 0.00000 0.00000 0.00000 2.70872 R2 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R3 2.06293 0.00000 -0.00001 0.00000 0.00000 2.06293 R4 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R5 2.55859 0.00000 -0.00001 0.00000 -0.00001 2.55858 R6 2.84550 0.00000 0.00000 0.00000 0.00001 2.84551 R7 2.28627 0.00000 0.00000 0.00000 0.00000 2.28627 R8 2.65583 0.00000 0.00000 0.00000 0.00000 2.65583 R9 2.64718 0.00000 0.00000 -0.00001 0.00000 2.64718 R10 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R11 2.58711 0.00000 0.00001 0.00000 0.00001 2.58712 R12 2.63347 0.00000 0.00000 0.00000 0.00000 2.63347 R13 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R14 2.63786 0.00000 0.00000 0.00000 0.00000 2.63786 R15 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R16 2.63233 0.00000 0.00000 0.00000 0.00000 2.63233 R17 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R18 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R19 1.83309 0.00000 0.00000 0.00000 0.00000 1.83309 A1 1.94515 0.00000 -0.00002 0.00000 -0.00001 1.94514 A2 1.83853 0.00000 -0.00004 0.00000 -0.00003 1.83850 A3 1.93322 0.00000 0.00003 0.00000 0.00003 1.93325 A4 1.90828 0.00000 0.00000 0.00000 0.00000 1.90827 A5 1.91887 0.00000 0.00002 0.00001 0.00003 1.91890 A6 1.91818 0.00000 0.00000 -0.00001 -0.00001 1.91817 A7 2.12561 0.00000 -0.00002 -0.00002 -0.00004 2.12557 A8 2.08917 0.00000 -0.00001 0.00000 -0.00001 2.08917 A9 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A10 2.11711 0.00000 0.00001 -0.00001 0.00000 2.11711 A11 2.15466 0.00000 -0.00001 0.00000 -0.00001 2.15465 A12 2.05353 0.00000 0.00001 0.00000 0.00002 2.05355 A13 2.06988 0.00000 -0.00001 0.00000 -0.00001 2.06987 A14 2.09832 0.00000 0.00001 0.00000 0.00001 2.09833 A15 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 A16 2.12766 0.00000 -0.00001 0.00000 -0.00001 2.12765 A17 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A18 2.08567 0.00000 0.00000 0.00000 0.00000 2.08566 A19 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A20 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A21 2.08393 0.00000 0.00000 0.00000 0.00000 2.08394 A22 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A23 2.08286 0.00000 0.00000 0.00000 0.00000 2.08287 A24 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A25 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A26 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A27 2.06229 0.00000 0.00000 0.00001 0.00000 2.06229 A28 2.10254 0.00000 0.00000 -0.00001 0.00000 2.10253 A29 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -0.72291 0.00000 -0.00088 -0.00001 -0.00089 -0.72380 D2 -2.79057 0.00000 -0.00085 -0.00001 -0.00086 -2.79143 D3 1.41939 0.00000 -0.00084 0.00001 -0.00084 1.41855 D4 -0.21593 0.00000 -0.00003 0.00000 -0.00002 -0.21595 D5 2.89348 0.00000 -0.00003 0.00001 -0.00002 2.89346 D6 -1.04183 0.00000 -0.00011 0.00000 -0.00011 -1.04194 D7 2.20997 0.00000 -0.00010 -0.00001 -0.00011 2.20986 D8 2.13271 0.00000 -0.00011 -0.00001 -0.00011 2.13260 D9 -0.89867 0.00000 -0.00010 -0.00001 -0.00011 -0.89879 D10 -3.06545 0.00000 -0.00002 0.00003 0.00000 -3.06545 D11 0.05686 0.00000 0.00000 0.00002 0.00002 0.05688 D12 -0.03504 0.00000 -0.00003 0.00003 0.00000 -0.03503 D13 3.08728 0.00000 -0.00001 0.00003 0.00002 3.08730 D14 3.08497 0.00000 0.00001 -0.00002 -0.00001 3.08496 D15 -0.05383 0.00000 0.00001 -0.00001 -0.00001 -0.05384 D16 0.04808 0.00000 0.00001 -0.00002 -0.00001 0.04807 D17 -3.09072 0.00000 0.00001 -0.00002 -0.00001 -3.09072 D18 0.00545 0.00000 0.00002 0.00000 0.00002 0.00547 D19 3.13747 0.00000 0.00003 -0.00001 0.00002 3.13749 D20 -3.11607 0.00000 0.00000 0.00000 0.00000 -3.11607 D21 0.01596 0.00000 0.00000 0.00000 0.00000 0.01595 D22 -3.06762 0.00000 0.00016 0.00014 0.00030 -3.06732 D23 0.05435 0.00000 0.00018 0.00014 0.00032 0.05467 D24 0.01244 0.00000 0.00000 -0.00003 -0.00003 0.01241 D25 -3.13917 0.00000 0.00000 0.00000 -0.00001 -3.13918 D26 -3.11951 0.00000 0.00000 -0.00003 -0.00003 -3.11954 D27 0.01207 0.00000 -0.00001 0.00000 -0.00001 0.01206 D28 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00002 D29 3.12761 0.00000 -0.00002 0.00003 0.00001 3.12762 D30 -3.13148 0.00000 -0.00001 0.00001 0.00000 -3.13148 D31 -0.00387 0.00000 -0.00002 0.00000 -0.00002 -0.00389 D32 -0.03081 0.00000 0.00001 -0.00001 0.00000 -0.03082 D33 3.10792 0.00000 0.00001 -0.00002 -0.00001 3.10791 D34 3.12472 0.00000 0.00002 0.00000 0.00001 3.12473 D35 -0.01973 0.00000 0.00001 -0.00001 0.00001 -0.01973 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-2.406211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3539 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5058 -DE/DX = 0.0 ! ! R7 R(3,16) 1.2098 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4008 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,14) 1.369 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,9) 1.393 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0856 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0857 -DE/DX = 0.0 ! ! R19 R(14,15) 0.97 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.4489 -DE/DX = 0.0 ! ! A2 A(2,1,18) 105.3401 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7655 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.3362 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.9432 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.9036 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7882 -DE/DX = 0.0 ! ! A8 A(2,3,4) 119.7009 -DE/DX = 0.0 ! ! A9 A(2,3,16) 118.9714 -DE/DX = 0.0 ! ! A10 A(4,3,16) 121.3013 -DE/DX = 0.0 ! ! A11 A(3,4,5) 123.4529 -DE/DX = 0.0 ! ! A12 A(3,4,9) 117.6588 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.5953 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.2249 -DE/DX = 0.0 ! ! A15 A(4,5,14) 117.8596 -DE/DX = 0.0 ! ! A16 A(6,5,14) 121.9058 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1763 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.4998 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.3216 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2411 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.4006 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.3558 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.3392 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.4776 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.1783 -DE/DX = 0.0 ! ! A26 A(4,9,8) 121.373 -DE/DX = 0.0 ! ! A27 A(4,9,10) 118.1603 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.4665 -DE/DX = 0.0 ! ! A29 A(5,14,15) 109.0573 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -41.4199 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -159.8879 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 81.325 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -12.372 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 165.7842 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -59.6924 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 126.622 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 122.1955 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) -51.4902 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -175.6375 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 3.2581 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -2.0075 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 176.8881 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 176.7559 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -3.0841 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 2.7549 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -177.0851 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3123 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 179.7639 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -178.5375 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.9142 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) -175.7617 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 3.1142 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.7126 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) -179.8613 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) -178.7345 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 0.6916 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) -0.0001 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 179.1988 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) -179.4206 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) -0.2217 -DE/DX = 0.0 ! ! D32 D(7,8,9,4) -1.7656 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 178.0708 -DE/DX = 0.0 ! ! D34 D(11,8,9,4) 179.0331 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) -1.1306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444403 0.649267 0.305448 2 8 0 0.036115 -0.285983 1.312038 3 6 0 0.902905 -0.762369 2.236650 4 6 0 2.380985 -0.535123 2.060589 5 6 0 3.108835 -0.996048 0.950206 6 6 0 4.496102 -0.826677 0.898174 7 6 0 5.165907 -0.205388 1.950509 8 6 0 4.459051 0.238394 3.069411 9 6 0 3.079392 0.053800 3.122530 10 1 0 2.515801 0.363619 3.997292 11 1 0 4.978622 0.711186 3.897024 12 1 0 6.243533 -0.078339 1.895909 13 1 0 5.048718 -1.191721 0.034089 14 8 0 2.418957 -1.627346 -0.049696 15 1 0 3.048079 -1.949231 -0.714186 16 8 0 0.466458 -1.335464 3.208658 17 1 0 1.111229 1.413776 0.716318 18 1 0 -0.476939 1.121472 -0.040771 19 1 0 0.933496 0.135622 -0.524649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433392 0.000000 3 C 2.435668 1.353949 0.000000 4 C 2.869433 2.474029 1.505775 0.000000 5 C 3.197182 3.174386 2.564307 1.405406 0.000000 6 C 4.352700 4.511665 3.834934 2.431035 1.398536 7 C 5.072402 5.170001 4.308746 2.806534 2.420184 8 C 4.891392 4.788079 3.786977 2.436065 2.799636 9 C 3.903037 3.557368 2.487571 1.400829 2.412890 10 H 4.242876 3.712333 2.639914 2.139330 3.388970 11 H 5.784669 5.666117 4.641086 3.416651 3.885163 12 H 6.057135 6.238274 5.395027 3.892949 3.400423 13 H 4.966145 5.251639 4.714169 3.413887 2.154230 14 O 3.034461 3.054752 2.876452 2.376488 1.369041 15 H 3.817195 3.992983 3.836385 3.184979 1.918971 16 O 3.516854 2.209926 1.209844 2.371502 3.492558 17 H 1.094507 2.097602 2.662784 2.686550 3.138851 18 H 1.091658 2.018476 3.261820 3.915067 4.280620 19 H 1.091836 2.087214 2.903807 3.037857 2.861464 6 7 8 9 10 6 C 0.000000 7 C 1.393574 0.000000 8 C 2.418682 1.395897 0.000000 9 C 2.780300 2.407147 1.392967 0.000000 10 H 3.865609 3.396491 2.157050 1.085740 0.000000 11 H 3.404549 2.159654 1.085555 2.153851 2.489246 12 H 2.146858 1.086463 2.159121 3.396152 4.301991 13 H 1.088708 2.158530 3.406775 3.868855 4.953961 14 O 2.419517 3.683547 4.167949 3.650403 4.511256 15 H 2.440615 3.824498 4.592620 4.328222 5.275474 16 O 4.672819 4.994480 4.293858 2.960556 2.776443 17 H 4.063258 4.537106 4.257521 3.393089 3.720274 18 H 5.422918 6.129230 5.900598 4.877898 5.082990 19 H 3.955073 4.914875 5.035610 4.232431 4.796209 11 12 13 14 15 11 H 0.000000 12 H 2.495559 0.000000 13 H 4.306767 2.476606 0.000000 14 O 5.253306 4.562038 2.666915 0.000000 15 H 5.662869 4.530316 2.266339 0.970027 0.000000 16 O 5.002225 6.056259 5.576348 3.809766 4.736051 17 H 5.056407 5.473425 4.770522 3.397845 4.136127 18 H 6.740750 7.096127 5.990772 3.992779 4.723183 19 H 6.020425 5.839638 4.359940 2.353768 2.975566 16 17 18 19 16 O 0.000000 17 H 3.766405 0.000000 18 H 4.181545 1.783509 0.000000 19 H 4.039776 1.790326 1.787559 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089410 0.861835 1.345041 2 8 0 -2.372881 -0.017331 0.248991 3 6 0 -1.396933 -0.721584 -0.371275 4 6 0 0.047299 -0.388022 -0.106158 5 6 0 0.611520 0.872704 -0.365759 6 6 0 1.981592 1.082716 -0.179477 7 6 0 2.796784 0.040809 0.258632 8 6 0 2.254244 -1.222479 0.500048 9 6 0 0.891617 -1.429937 0.298640 10 1 0 0.456009 -2.412765 0.450709 11 1 0 2.887974 -2.040181 0.828955 12 1 0 3.859071 0.218556 0.401297 13 1 0 2.406901 2.063008 -0.387865 14 8 0 -0.216650 1.862409 -0.822809 15 1 0 0.312040 2.650910 -1.022072 16 8 0 -1.707293 -1.632271 -1.104793 17 1 0 -1.361395 0.421375 2.033470 18 1 0 -3.041504 0.994818 1.862293 19 1 0 -1.724781 1.825562 0.983957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8125370 0.9264164 0.7434831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19861 -19.18146 -19.12294 -10.31141 -10.27033 Alpha occ. eigenvalues -- -10.23803 -10.20958 -10.20834 -10.20612 -10.20554 Alpha occ. eigenvalues -- -10.19691 -1.08872 -1.07751 -1.00614 -0.86516 Alpha occ. eigenvalues -- -0.77303 -0.75279 -0.72034 -0.64475 -0.63666 Alpha occ. eigenvalues -- -0.57076 -0.55633 -0.52878 -0.49165 -0.47466 Alpha occ. eigenvalues -- -0.46632 -0.45991 -0.44451 -0.42544 -0.41355 Alpha occ. eigenvalues -- -0.40800 -0.38521 -0.37385 -0.36447 -0.35050 Alpha occ. eigenvalues -- -0.33423 -0.28636 -0.27718 -0.25228 -0.23647 Alpha virt. eigenvalues -- -0.03059 -0.00436 0.03127 0.05268 0.08517 Alpha virt. eigenvalues -- 0.11893 0.13063 0.14109 0.14994 0.15688 Alpha virt. eigenvalues -- 0.16430 0.17727 0.18411 0.22003 0.24096 Alpha virt. eigenvalues -- 0.29958 0.31314 0.32015 0.32942 0.38737 Alpha virt. eigenvalues -- 0.40224 0.45852 0.48831 0.49763 0.51191 Alpha virt. eigenvalues -- 0.52641 0.53839 0.55559 0.56015 0.58388 Alpha virt. eigenvalues -- 0.58774 0.59322 0.59965 0.60541 0.61598 Alpha virt. eigenvalues -- 0.63085 0.64791 0.67233 0.70304 0.71130 Alpha virt. eigenvalues -- 0.74451 0.77464 0.79334 0.81751 0.82253 Alpha virt. eigenvalues -- 0.83788 0.84513 0.85917 0.87357 0.89004 Alpha virt. eigenvalues -- 0.89800 0.90785 0.94533 0.95464 0.97154 Alpha virt. eigenvalues -- 1.01260 1.01945 1.02674 1.05062 1.07200 Alpha virt. eigenvalues -- 1.08841 1.09916 1.11311 1.12648 1.15474 Alpha virt. eigenvalues -- 1.20225 1.22290 1.27080 1.28736 1.34649 Alpha virt. eigenvalues -- 1.35898 1.39680 1.41232 1.42313 1.45062 Alpha virt. eigenvalues -- 1.46679 1.47847 1.48941 1.52968 1.61413 Alpha virt. eigenvalues -- 1.64869 1.71645 1.73677 1.74877 1.75455 Alpha virt. eigenvalues -- 1.78133 1.78682 1.85090 1.86454 1.87778 Alpha virt. eigenvalues -- 1.89207 1.91900 1.93343 1.95402 1.98580 Alpha virt. eigenvalues -- 2.02377 2.03820 2.05527 2.07619 2.10284 Alpha virt. eigenvalues -- 2.12139 2.14239 2.16208 2.22652 2.25981 Alpha virt. eigenvalues -- 2.27586 2.28245 2.29908 2.30137 2.33640 Alpha virt. eigenvalues -- 2.42917 2.45135 2.47270 2.54826 2.56848 Alpha virt. eigenvalues -- 2.61403 2.64430 2.66219 2.67405 2.71266 Alpha virt. eigenvalues -- 2.73025 2.77103 2.80099 2.81649 2.89278 Alpha virt. eigenvalues -- 2.95487 3.02398 3.14927 3.18238 3.41390 Alpha virt. eigenvalues -- 3.91960 4.01484 4.07818 4.11581 4.17398 Alpha virt. eigenvalues -- 4.20603 4.27582 4.37965 4.40457 4.54298 Alpha virt. eigenvalues -- 4.77169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934975 0.211211 -0.021753 0.002173 -0.000328 -0.000121 2 O 0.211211 8.224666 0.258141 -0.086629 -0.002949 -0.000079 3 C -0.021753 0.258141 4.448039 0.240605 -0.036677 0.005467 4 C 0.002173 -0.086629 0.240605 5.123591 0.502725 -0.066305 5 C -0.000328 -0.002949 -0.036677 0.502725 4.577567 0.493570 6 C -0.000121 -0.000079 0.005467 -0.066305 0.493570 5.085212 7 C 0.000014 -0.000002 -0.000255 -0.032407 -0.005645 0.509767 8 C -0.000044 -0.000064 0.005309 -0.032683 -0.044047 -0.033557 9 C -0.001089 0.001647 -0.034262 0.531550 -0.022493 -0.048255 10 H -0.000019 0.000241 -0.005510 -0.044641 0.005237 0.000525 11 H 0.000000 0.000000 -0.000107 0.004143 0.000833 0.004774 12 H 0.000000 0.000000 0.000006 0.000677 0.003454 -0.037944 13 H 0.000001 0.000002 -0.000092 0.005086 -0.045673 0.344985 14 O -0.010304 0.001071 0.001501 -0.064815 0.282361 -0.063494 15 H 0.000381 0.000017 -0.000349 0.007766 -0.028103 -0.005751 16 O 0.003382 -0.082182 0.598511 -0.098462 -0.000279 -0.000031 17 H 0.363272 -0.030281 -0.007638 0.007930 0.000938 0.000037 18 H 0.382794 -0.033287 0.002837 -0.000162 0.000135 -0.000001 19 H 0.363402 -0.032742 -0.004097 -0.001621 -0.000994 -0.000012 7 8 9 10 11 12 1 C 0.000014 -0.000044 -0.001089 -0.000019 0.000000 0.000000 2 O -0.000002 -0.000064 0.001647 0.000241 0.000000 0.000000 3 C -0.000255 0.005309 -0.034262 -0.005510 -0.000107 0.000006 4 C -0.032407 -0.032683 0.531550 -0.044641 0.004143 0.000677 5 C -0.005645 -0.044047 -0.022493 0.005237 0.000833 0.003454 6 C 0.509767 -0.033557 -0.048255 0.000525 0.004774 -0.037944 7 C 4.850397 0.542370 -0.025047 0.004659 -0.042418 0.357304 8 C 0.542370 4.896139 0.516029 -0.040163 0.360602 -0.039815 9 C -0.025047 0.516029 4.910956 0.359011 -0.038934 0.004512 10 H 0.004659 -0.040163 0.359011 0.562810 -0.005172 -0.000178 11 H -0.042418 0.360602 -0.038934 -0.005172 0.583927 -0.005083 12 H 0.357304 -0.039815 0.004512 -0.000178 -0.005083 0.583196 13 H -0.034459 0.004501 0.000624 0.000015 -0.000173 -0.006022 14 O 0.004170 0.000129 0.003383 -0.000054 0.000002 -0.000053 15 H 0.000424 -0.000020 -0.000112 0.000006 -0.000001 -0.000017 16 O -0.000010 0.000428 0.003224 0.004887 0.000001 0.000000 17 H -0.000053 0.000157 0.001145 0.000022 -0.000001 0.000000 18 H 0.000000 0.000000 0.000040 0.000003 0.000000 0.000000 19 H -0.000003 0.000007 -0.000175 -0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.010304 0.000381 0.003382 0.363272 0.382794 2 O 0.000002 0.001071 0.000017 -0.082182 -0.030281 -0.033287 3 C -0.000092 0.001501 -0.000349 0.598511 -0.007638 0.002837 4 C 0.005086 -0.064815 0.007766 -0.098462 0.007930 -0.000162 5 C -0.045673 0.282361 -0.028103 -0.000279 0.000938 0.000135 6 C 0.344985 -0.063494 -0.005751 -0.000031 0.000037 -0.000001 7 C -0.034459 0.004170 0.000424 -0.000010 -0.000053 0.000000 8 C 0.004501 0.000129 -0.000020 0.000428 0.000157 0.000000 9 C 0.000624 0.003383 -0.000112 0.003224 0.001145 0.000040 10 H 0.000015 -0.000054 0.000006 0.004887 0.000022 0.000003 11 H -0.000173 0.000002 -0.000001 0.000001 -0.000001 0.000000 12 H -0.006022 -0.000053 -0.000017 0.000000 0.000000 0.000000 13 H 0.603599 -0.005391 0.007816 0.000001 -0.000004 0.000000 14 O -0.005391 8.235140 0.242237 -0.000145 -0.000243 0.000179 15 H 0.007816 0.242237 0.361784 0.000001 -0.000008 -0.000006 16 O 0.000001 -0.000145 0.000001 8.011301 0.000034 -0.000052 17 H -0.000004 -0.000243 -0.000008 0.000034 0.575485 -0.029819 18 H 0.000000 0.000179 -0.000006 -0.000052 -0.029819 0.538854 19 H -0.000004 0.013835 -0.000329 -0.000146 -0.038310 -0.033040 19 1 C 0.363402 2 O -0.032742 3 C -0.004097 4 C -0.001621 5 C -0.000994 6 C -0.000012 7 C -0.000003 8 C 0.000007 9 C -0.000175 10 H -0.000006 11 H 0.000000 12 H 0.000000 13 H -0.000004 14 O 0.013835 15 H -0.000329 16 O -0.000146 17 H -0.038310 18 H -0.033040 19 H 0.559293 Mulliken charges: 1 1 C -0.227947 2 O -0.428782 3 C 0.550322 4 C 0.001480 5 C 0.320369 6 C -0.188788 7 C -0.128806 8 C -0.135278 9 C -0.161754 10 H 0.158328 11 H 0.137607 12 H 0.139963 13 H 0.125189 14 O -0.639509 15 H 0.414263 16 O -0.440462 17 H 0.157336 18 H 0.171526 19 H 0.174941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275857 2 O -0.428782 3 C 0.550322 4 C 0.001480 5 C 0.320369 6 C -0.063599 7 C 0.011158 8 C 0.002329 9 C -0.003426 14 O -0.225246 16 O -0.440462 Electronic spatial extent (au): = 1621.3790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5631 Y= 3.6522 Z= 2.4627 Tot= 5.6656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0223 YY= -56.0913 ZZ= -63.8058 XY= -3.0663 XZ= -5.6106 YZ= -5.4152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0491 YY= 4.8818 ZZ= -2.8327 XY= -3.0663 XZ= -5.6106 YZ= -5.4152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6504 YYY= 28.5546 ZZZ= -1.9586 XYY= 10.9599 XXY= 13.8050 XXZ= 13.6643 XZZ= -10.6230 YZZ= 9.0658 YYZ= -0.7095 XYZ= -3.0657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1207.9652 YYYY= -484.0041 ZZZZ= -244.2555 XXXY= -19.8182 XXXZ= -9.7074 YYYX= 5.8506 YYYZ= -44.5365 ZZZX= -11.4610 ZZZY= -4.6159 XXYY= -298.2977 XXZZ= -251.2013 YYZZ= -133.5743 XXYZ= -9.8769 YYXZ= -15.1443 ZZXY= -6.2746 N-N= 5.991829790606D+02 E-N=-2.447507599642D+03 KE= 5.304625566702D+02 B after Tr= 0.222350 0.861437 0.065147 Rot= 0.998756 0.009686 -0.000341 0.048908 Ang= 5.72 deg. Final structure in terms of initial Z-matrix: C O,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,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 O,5,B13,4,A12,9,D11,0 H,14,B14,5,A13,4,D12,0 O,3,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.43339238 B2=1.35394854 B3=1.50577536 B4=1.40540634 B5=1.39853631 B6=1.39357389 B7=1.39589712 B8=1.40082872 B9=1.08573981 B10=1.08555516 B11=1.08646273 B12=1.0887077 B13=1.36904136 B14=0.97002699 B15=1.20984392 B16=1.09450736 B17=1.09165754 B18=1.09183557 A1=121.78821282 A2=119.70090607 A3=123.45289626 A4=120.22494948 A5=120.17628471 A6=120.24106599 A7=118.59529588 A8=118.16029764 A9=120.47756389 A10=119.40063669 A11=119.49982142 A12=117.85964571 A13=109.05730077 A14=121.30126623 A15=111.44891249 A16=105.34008111 A17=110.76552494 D1=-12.37201245 D2=-59.692374 D3=-175.63750229 D4=0.31226928 D5=0.71264424 D6=-2.00749411 D7=-177.08511027 D8=179.1988296 D9=-179.86130604 D10=179.76394115 D11=176.88806169 D12=-175.76165722 D13=122.19548013 D14=-41.41994812 D15=-159.88788835 D16=81.32495421 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H8O3\SBLOCK\22-Jan-2018\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Methyl Salicylate\\0,1\ C,0.3871198456,0.4504882729,0.3154049891\O,-0.0211685223,-0.4847611114 ,1.3219947265\C,0.845621852,-0.9611477933,2.2466064372\C,2.3237020595, -0.7339015148,2.070545479\C,3.0515522298,-1.1948268153,0.9601631261\C, 4.4388192188,-1.0254553215,0.9081302778\C,5.1086237737,-0.4041666289,1 .9604659647\C,4.4017683957,0.0396152853,3.0793680386\C,3.0221087423,-0 .1449788729,3.1324867861\H,2.4585182401,0.1648406507,4.0072487736\H,4. 9213391599,0.5124079075,3.9069810931\H,6.1862501356,-0.2771174545,1.90 58656344\H,4.9914352351,-1.3904997407,0.0440454574\O,2.361673547,-1.82 61239753,-0.0397396445\H,2.990796176,-2.1480093182,-0.704229599\O,0.40 91747498,-1.5342420246,3.2186142771\H,1.0539460968,1.2149978129,0.7262 751321\H,-0.5342218849,0.9226936039,-0.0308142001\H,0.8762133489,-0.06 31567783,-0.5146921254\\Version=EM64L-G09RevD.01\State=1-A\HF=-535.324 5819\RMSD=4.692e-09\RMSF=2.400e-06\Dipole=1.5908995,0.7328319,-1.37858 12\Quadrupole=-2.1119705,-0.7107831,2.8227535,-4.3495254,2.3044287,4.2 516001\PG=C01 [X(C8H8O3)]\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 35 minutes 57.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:24:24 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" ----------------- Methyl Salicylate ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4444029181,0.6492666767,0.3054482614 O,0,0.0361145502,-0.2859827077,1.3120379988 C,0,0.9029049245,-0.7623693896,2.2366497095 C,0,2.380985132,-0.535123111,2.0605887513 C,0,3.1088353023,-0.9960484115,0.9502063984 C,0,4.4961022913,-0.8266769177,0.8981735501 C,0,5.1659068461,-0.2053882251,1.950509237 C,0,4.4590514682,0.2383936891,3.0694113109 C,0,3.0793918148,0.0537995309,3.1225300584 H,0,2.5158013126,0.3636190545,3.9972920459 H,0,4.9786222324,0.7111863112,3.8970243654 H,0,6.243533208,-0.0783390508,1.8959089067 H,0,5.0487183076,-1.1917213369,0.0340887297 O,0,2.4189566195,-1.6273455715,-0.0496963722 H,0,3.0480792485,-1.9492309144,-0.7141863267 O,0,0.4664578223,-1.3354636209,3.2086575494 H,0,1.1112291692,1.4137762167,0.7163184044 H,0,-0.4769388124,1.1214720077,-0.0407709278 H,0,0.9334964213,0.1356216255,-0.5246488531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3539 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5058 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.2098 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4008 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3985 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.369 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3936 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3959 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.393 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.97 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.4489 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 105.3401 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7655 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.3362 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.9432 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.9036 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7882 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 119.7009 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 118.9714 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 121.3013 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 123.4529 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 117.6588 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.5953 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.2249 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 117.8596 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 121.9058 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.1763 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.4998 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 120.3216 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.2411 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.4006 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 120.3558 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.3392 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.4776 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 120.1783 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 121.373 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 118.1603 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.4665 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 109.0573 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -41.4199 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -159.8879 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 81.325 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -12.372 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,16) 165.7842 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -59.6924 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 126.622 calculate D2E/DX2 analytically ! ! D8 D(16,3,4,5) 122.1955 calculate D2E/DX2 analytically ! ! D9 D(16,3,4,9) -51.4902 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) -175.6375 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) 3.2581 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -2.0075 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) 176.8881 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 176.7559 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) -3.0841 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 2.7549 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -177.0851 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.3123 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 179.7639 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) -178.5375 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 0.9142 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,15) -175.7617 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,15) 3.1142 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 0.7126 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,12) -179.8613 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,8) -178.7345 calculate D2E/DX2 analytically ! ! D27 D(13,6,7,12) 0.6916 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,9) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 179.1988 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) -179.4206 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,11) -0.2217 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,4) -1.7656 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) 178.0708 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,4) 179.0331 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,10) -1.1306 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444403 0.649267 0.305448 2 8 0 0.036115 -0.285983 1.312038 3 6 0 0.902905 -0.762369 2.236650 4 6 0 2.380985 -0.535123 2.060589 5 6 0 3.108835 -0.996048 0.950206 6 6 0 4.496102 -0.826677 0.898174 7 6 0 5.165907 -0.205388 1.950509 8 6 0 4.459051 0.238394 3.069411 9 6 0 3.079392 0.053800 3.122530 10 1 0 2.515801 0.363619 3.997292 11 1 0 4.978622 0.711186 3.897024 12 1 0 6.243533 -0.078339 1.895909 13 1 0 5.048718 -1.191721 0.034089 14 8 0 2.418957 -1.627346 -0.049696 15 1 0 3.048079 -1.949231 -0.714186 16 8 0 0.466458 -1.335464 3.208658 17 1 0 1.111229 1.413776 0.716318 18 1 0 -0.476939 1.121472 -0.040771 19 1 0 0.933496 0.135622 -0.524649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433392 0.000000 3 C 2.435668 1.353949 0.000000 4 C 2.869433 2.474029 1.505775 0.000000 5 C 3.197182 3.174386 2.564307 1.405406 0.000000 6 C 4.352700 4.511665 3.834934 2.431035 1.398536 7 C 5.072402 5.170001 4.308746 2.806534 2.420184 8 C 4.891392 4.788079 3.786977 2.436065 2.799636 9 C 3.903037 3.557368 2.487571 1.400829 2.412890 10 H 4.242876 3.712333 2.639914 2.139330 3.388970 11 H 5.784669 5.666117 4.641086 3.416651 3.885163 12 H 6.057135 6.238274 5.395027 3.892949 3.400423 13 H 4.966145 5.251639 4.714169 3.413887 2.154230 14 O 3.034461 3.054752 2.876452 2.376488 1.369041 15 H 3.817195 3.992983 3.836385 3.184979 1.918971 16 O 3.516854 2.209926 1.209844 2.371502 3.492558 17 H 1.094507 2.097602 2.662784 2.686550 3.138851 18 H 1.091658 2.018476 3.261820 3.915067 4.280620 19 H 1.091836 2.087214 2.903807 3.037857 2.861464 6 7 8 9 10 6 C 0.000000 7 C 1.393574 0.000000 8 C 2.418682 1.395897 0.000000 9 C 2.780300 2.407147 1.392967 0.000000 10 H 3.865609 3.396491 2.157050 1.085740 0.000000 11 H 3.404549 2.159654 1.085555 2.153851 2.489246 12 H 2.146858 1.086463 2.159121 3.396152 4.301991 13 H 1.088708 2.158530 3.406775 3.868855 4.953961 14 O 2.419517 3.683547 4.167949 3.650403 4.511256 15 H 2.440615 3.824498 4.592620 4.328222 5.275474 16 O 4.672819 4.994480 4.293858 2.960556 2.776443 17 H 4.063258 4.537106 4.257521 3.393089 3.720274 18 H 5.422918 6.129230 5.900598 4.877898 5.082990 19 H 3.955073 4.914875 5.035610 4.232431 4.796209 11 12 13 14 15 11 H 0.000000 12 H 2.495559 0.000000 13 H 4.306767 2.476606 0.000000 14 O 5.253306 4.562038 2.666915 0.000000 15 H 5.662869 4.530316 2.266339 0.970027 0.000000 16 O 5.002225 6.056259 5.576348 3.809766 4.736051 17 H 5.056407 5.473425 4.770522 3.397845 4.136127 18 H 6.740750 7.096127 5.990772 3.992779 4.723183 19 H 6.020425 5.839638 4.359940 2.353768 2.975566 16 17 18 19 16 O 0.000000 17 H 3.766405 0.000000 18 H 4.181545 1.783509 0.000000 19 H 4.039776 1.790326 1.787559 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089410 0.861835 1.345041 2 8 0 -2.372881 -0.017331 0.248991 3 6 0 -1.396933 -0.721584 -0.371275 4 6 0 0.047299 -0.388022 -0.106158 5 6 0 0.611520 0.872704 -0.365759 6 6 0 1.981592 1.082716 -0.179477 7 6 0 2.796784 0.040809 0.258632 8 6 0 2.254244 -1.222479 0.500048 9 6 0 0.891617 -1.429937 0.298640 10 1 0 0.456009 -2.412765 0.450709 11 1 0 2.887974 -2.040181 0.828955 12 1 0 3.859071 0.218556 0.401297 13 1 0 2.406901 2.063008 -0.387865 14 8 0 -0.216650 1.862409 -0.822809 15 1 0 0.312040 2.650910 -1.022072 16 8 0 -1.707293 -1.632271 -1.104793 17 1 0 -1.361395 0.421375 2.033470 18 1 0 -3.041504 0.994818 1.862293 19 1 0 -1.724781 1.825562 0.983957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8125370 0.9264164 0.7434831 Standard basis: 6-31G(d) (6D, 7F) There are 181 symmetry adapted cartesian basis functions of A symmetry. There are 181 symmetry adapted basis functions of A symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.1829790606 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.17D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Initial guess from the checkpoint file: "/scratch/webmo-13362/200929/Gau-11205.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -535.324581877 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.40D-15 1.67D-09 XBig12= 1.22D+02 4.86D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.40D-15 1.67D-09 XBig12= 2.03D+01 7.07D-01. 57 vectors produced by pass 2 Test12= 9.40D-15 1.67D-09 XBig12= 1.65D-01 5.23D-02. 57 vectors produced by pass 3 Test12= 9.40D-15 1.67D-09 XBig12= 6.91D-04 3.61D-03. 57 vectors produced by pass 4 Test12= 9.40D-15 1.67D-09 XBig12= 1.03D-06 1.10D-04. 41 vectors produced by pass 5 Test12= 9.40D-15 1.67D-09 XBig12= 9.22D-10 2.66D-06. 6 vectors produced by pass 6 Test12= 9.40D-15 1.67D-09 XBig12= 8.13D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 9.40D-15 1.67D-09 XBig12= 7.52D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 334 with 60 vectors. Isotropic polarizability for W= 0.000000 87.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19861 -19.18146 -19.12294 -10.31141 -10.27033 Alpha occ. eigenvalues -- -10.23803 -10.20958 -10.20834 -10.20612 -10.20554 Alpha occ. eigenvalues -- -10.19691 -1.08872 -1.07751 -1.00614 -0.86516 Alpha occ. eigenvalues -- -0.77303 -0.75279 -0.72034 -0.64475 -0.63666 Alpha occ. eigenvalues -- -0.57076 -0.55633 -0.52878 -0.49165 -0.47466 Alpha occ. eigenvalues -- -0.46632 -0.45991 -0.44451 -0.42544 -0.41355 Alpha occ. eigenvalues -- -0.40800 -0.38521 -0.37385 -0.36447 -0.35050 Alpha occ. eigenvalues -- -0.33423 -0.28636 -0.27718 -0.25228 -0.23647 Alpha virt. eigenvalues -- -0.03059 -0.00436 0.03127 0.05268 0.08517 Alpha virt. eigenvalues -- 0.11893 0.13063 0.14109 0.14994 0.15688 Alpha virt. eigenvalues -- 0.16430 0.17727 0.18411 0.22003 0.24096 Alpha virt. eigenvalues -- 0.29958 0.31314 0.32015 0.32942 0.38737 Alpha virt. eigenvalues -- 0.40224 0.45852 0.48831 0.49763 0.51191 Alpha virt. eigenvalues -- 0.52641 0.53839 0.55559 0.56015 0.58388 Alpha virt. eigenvalues -- 0.58774 0.59322 0.59965 0.60541 0.61598 Alpha virt. eigenvalues -- 0.63085 0.64791 0.67233 0.70304 0.71130 Alpha virt. eigenvalues -- 0.74451 0.77464 0.79334 0.81751 0.82253 Alpha virt. eigenvalues -- 0.83788 0.84513 0.85917 0.87357 0.89004 Alpha virt. eigenvalues -- 0.89800 0.90785 0.94533 0.95464 0.97154 Alpha virt. eigenvalues -- 1.01260 1.01945 1.02674 1.05062 1.07200 Alpha virt. eigenvalues -- 1.08841 1.09916 1.11311 1.12648 1.15474 Alpha virt. eigenvalues -- 1.20225 1.22290 1.27080 1.28736 1.34649 Alpha virt. eigenvalues -- 1.35898 1.39680 1.41232 1.42313 1.45062 Alpha virt. eigenvalues -- 1.46679 1.47847 1.48941 1.52968 1.61413 Alpha virt. eigenvalues -- 1.64869 1.71645 1.73677 1.74877 1.75455 Alpha virt. eigenvalues -- 1.78133 1.78682 1.85090 1.86454 1.87778 Alpha virt. eigenvalues -- 1.89207 1.91900 1.93343 1.95402 1.98580 Alpha virt. eigenvalues -- 2.02377 2.03820 2.05527 2.07619 2.10284 Alpha virt. eigenvalues -- 2.12139 2.14239 2.16208 2.22652 2.25981 Alpha virt. eigenvalues -- 2.27586 2.28245 2.29908 2.30137 2.33640 Alpha virt. eigenvalues -- 2.42917 2.45135 2.47270 2.54826 2.56848 Alpha virt. eigenvalues -- 2.61403 2.64430 2.66219 2.67405 2.71266 Alpha virt. eigenvalues -- 2.73025 2.77103 2.80099 2.81649 2.89278 Alpha virt. eigenvalues -- 2.95487 3.02398 3.14927 3.18238 3.41390 Alpha virt. eigenvalues -- 3.91960 4.01484 4.07818 4.11581 4.17398 Alpha virt. eigenvalues -- 4.20603 4.27582 4.37965 4.40457 4.54298 Alpha virt. eigenvalues -- 4.77169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934975 0.211211 -0.021753 0.002173 -0.000328 -0.000121 2 O 0.211211 8.224666 0.258141 -0.086629 -0.002949 -0.000079 3 C -0.021753 0.258141 4.448039 0.240605 -0.036677 0.005467 4 C 0.002173 -0.086629 0.240605 5.123591 0.502725 -0.066305 5 C -0.000328 -0.002949 -0.036677 0.502725 4.577567 0.493570 6 C -0.000121 -0.000079 0.005467 -0.066305 0.493570 5.085213 7 C 0.000014 -0.000002 -0.000255 -0.032407 -0.005645 0.509767 8 C -0.000044 -0.000064 0.005309 -0.032683 -0.044047 -0.033557 9 C -0.001089 0.001647 -0.034262 0.531550 -0.022493 -0.048255 10 H -0.000019 0.000241 -0.005510 -0.044641 0.005237 0.000525 11 H 0.000000 0.000000 -0.000107 0.004143 0.000833 0.004774 12 H 0.000000 0.000000 0.000006 0.000677 0.003454 -0.037944 13 H 0.000001 0.000002 -0.000092 0.005086 -0.045673 0.344985 14 O -0.010304 0.001071 0.001501 -0.064815 0.282361 -0.063494 15 H 0.000381 0.000017 -0.000349 0.007766 -0.028103 -0.005751 16 O 0.003382 -0.082182 0.598511 -0.098462 -0.000279 -0.000031 17 H 0.363272 -0.030281 -0.007638 0.007930 0.000938 0.000037 18 H 0.382794 -0.033287 0.002837 -0.000162 0.000135 -0.000001 19 H 0.363402 -0.032742 -0.004097 -0.001621 -0.000994 -0.000012 7 8 9 10 11 12 1 C 0.000014 -0.000044 -0.001089 -0.000019 0.000000 0.000000 2 O -0.000002 -0.000064 0.001647 0.000241 0.000000 0.000000 3 C -0.000255 0.005309 -0.034262 -0.005510 -0.000107 0.000006 4 C -0.032407 -0.032683 0.531550 -0.044641 0.004143 0.000677 5 C -0.005645 -0.044047 -0.022493 0.005237 0.000833 0.003454 6 C 0.509767 -0.033557 -0.048255 0.000525 0.004774 -0.037944 7 C 4.850398 0.542370 -0.025047 0.004659 -0.042418 0.357304 8 C 0.542370 4.896139 0.516029 -0.040163 0.360602 -0.039815 9 C -0.025047 0.516029 4.910955 0.359011 -0.038934 0.004512 10 H 0.004659 -0.040163 0.359011 0.562811 -0.005172 -0.000178 11 H -0.042418 0.360602 -0.038934 -0.005172 0.583927 -0.005083 12 H 0.357304 -0.039815 0.004512 -0.000178 -0.005083 0.583196 13 H -0.034459 0.004501 0.000624 0.000015 -0.000173 -0.006022 14 O 0.004170 0.000129 0.003383 -0.000054 0.000002 -0.000053 15 H 0.000424 -0.000020 -0.000112 0.000006 -0.000001 -0.000017 16 O -0.000010 0.000428 0.003224 0.004887 0.000001 0.000000 17 H -0.000053 0.000157 0.001145 0.000022 -0.000001 0.000000 18 H 0.000000 0.000000 0.000040 0.000003 0.000000 0.000000 19 H -0.000003 0.000007 -0.000175 -0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.010304 0.000381 0.003382 0.363272 0.382794 2 O 0.000002 0.001071 0.000017 -0.082182 -0.030281 -0.033287 3 C -0.000092 0.001501 -0.000349 0.598511 -0.007638 0.002837 4 C 0.005086 -0.064815 0.007766 -0.098462 0.007930 -0.000162 5 C -0.045673 0.282361 -0.028103 -0.000279 0.000938 0.000135 6 C 0.344985 -0.063494 -0.005751 -0.000031 0.000037 -0.000001 7 C -0.034459 0.004170 0.000424 -0.000010 -0.000053 0.000000 8 C 0.004501 0.000129 -0.000020 0.000428 0.000157 0.000000 9 C 0.000624 0.003383 -0.000112 0.003224 0.001145 0.000040 10 H 0.000015 -0.000054 0.000006 0.004887 0.000022 0.000003 11 H -0.000173 0.000002 -0.000001 0.000001 -0.000001 0.000000 12 H -0.006022 -0.000053 -0.000017 0.000000 0.000000 0.000000 13 H 0.603599 -0.005391 0.007816 0.000001 -0.000004 0.000000 14 O -0.005391 8.235140 0.242237 -0.000145 -0.000243 0.000179 15 H 0.007816 0.242237 0.361784 0.000001 -0.000008 -0.000006 16 O 0.000001 -0.000145 0.000001 8.011301 0.000034 -0.000052 17 H -0.000004 -0.000243 -0.000008 0.000034 0.575485 -0.029819 18 H 0.000000 0.000179 -0.000006 -0.000052 -0.029819 0.538854 19 H -0.000004 0.013835 -0.000329 -0.000146 -0.038310 -0.033040 19 1 C 0.363402 2 O -0.032742 3 C -0.004097 4 C -0.001621 5 C -0.000994 6 C -0.000012 7 C -0.000003 8 C 0.000007 9 C -0.000175 10 H -0.000006 11 H 0.000000 12 H 0.000000 13 H -0.000004 14 O 0.013835 15 H -0.000329 16 O -0.000146 17 H -0.038310 18 H -0.033040 19 H 0.559293 Mulliken charges: 1 1 C -0.227947 2 O -0.428782 3 C 0.550323 4 C 0.001480 5 C 0.320368 6 C -0.188788 7 C -0.128806 8 C -0.135278 9 C -0.161753 10 H 0.158327 11 H 0.137607 12 H 0.139963 13 H 0.125189 14 O -0.639508 15 H 0.414263 16 O -0.440463 17 H 0.157336 18 H 0.171526 19 H 0.174941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275857 2 O -0.428782 3 C 0.550323 4 C 0.001480 5 C 0.320368 6 C -0.063599 7 C 0.011158 8 C 0.002329 9 C -0.003426 14 O -0.225246 16 O -0.440463 APT charges: 1 1 C 0.430245 2 O -0.829989 3 C 1.314813 4 C -0.246739 5 C 0.514107 6 C -0.133870 7 C 0.078122 8 C -0.128031 9 C 0.081041 10 H 0.047592 11 H 0.023871 12 H 0.023746 13 H 0.013248 14 O -0.651224 15 H 0.283009 16 O -0.790746 17 H -0.021005 18 H -0.014132 19 H 0.005943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.401051 2 O -0.829989 3 C 1.314813 4 C -0.246739 5 C 0.514107 6 C -0.120622 7 C 0.101867 8 C -0.104161 9 C 0.128633 14 O -0.368215 16 O -0.790746 Electronic spatial extent (au): = 1621.3790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5631 Y= 3.6522 Z= 2.4627 Tot= 5.6656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0223 YY= -56.0913 ZZ= -63.8058 XY= -3.0663 XZ= -5.6106 YZ= -5.4152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0491 YY= 4.8818 ZZ= -2.8327 XY= -3.0663 XZ= -5.6106 YZ= -5.4152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6504 YYY= 28.5546 ZZZ= -1.9586 XYY= 10.9599 XXY= 13.8050 XXZ= 13.6644 XZZ= -10.6230 YZZ= 9.0658 YYZ= -0.7095 XYZ= -3.0657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1207.9652 YYYY= -484.0041 ZZZZ= -244.2554 XXXY= -19.8182 XXXZ= -9.7075 YYYX= 5.8506 YYYZ= -44.5365 ZZZX= -11.4610 ZZZY= -4.6159 XXYY= -298.2977 XXZZ= -251.2013 YYZZ= -133.5744 XXYZ= -9.8769 YYXZ= -15.1444 ZZXY= -6.2746 N-N= 5.991829790606D+02 E-N=-2.447507599793D+03 KE= 5.304625572631D+02 Exact polarizability: 110.566 -0.228 97.127 5.694 -4.925 53.392 Approx polarizability: 168.258 1.869 166.803 16.922 -9.254 82.844 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.8461 -6.2267 -0.0009 -0.0007 0.0006 5.2501 Low frequencies --- 56.1191 103.8985 110.0218 Diagonal vibrational polarizability: 17.3009137 23.6040015 36.5145887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 56.1144 103.8510 110.0200 Red. masses -- 5.0673 1.4039 4.6064 Frc consts -- 0.0094 0.0089 0.0329 IR Inten -- 1.6478 0.7474 2.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.16 0.18 0.03 0.08 -0.04 0.22 0.00 0.03 2 8 0.02 -0.08 0.14 0.01 -0.07 0.08 0.08 0.10 -0.02 3 6 -0.01 0.04 -0.05 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 4 6 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.05 -0.16 5 6 0.00 -0.02 -0.10 0.00 -0.01 0.00 -0.03 0.00 -0.03 6 6 -0.01 -0.01 -0.07 -0.01 0.00 0.03 -0.07 0.07 0.19 7 6 -0.03 0.03 0.07 -0.01 0.01 0.04 -0.07 0.08 0.21 8 6 -0.05 0.06 0.17 0.00 0.00 0.01 -0.01 0.01 -0.03 9 6 -0.04 0.04 0.12 0.00 -0.01 -0.02 0.02 -0.05 -0.20 10 1 -0.04 0.05 0.20 0.01 -0.02 -0.03 0.05 -0.08 -0.32 11 1 -0.06 0.09 0.28 0.00 0.00 0.01 0.00 0.02 -0.04 12 1 -0.04 0.04 0.11 -0.01 0.01 0.07 -0.10 0.14 0.39 13 1 0.00 -0.02 -0.13 -0.01 0.01 0.05 -0.10 0.12 0.34 14 8 -0.01 -0.07 -0.19 -0.01 -0.02 -0.02 -0.02 -0.03 -0.11 15 1 -0.02 -0.07 -0.24 -0.01 -0.01 0.01 -0.03 0.02 0.05 16 8 -0.05 0.19 -0.22 -0.02 0.03 -0.05 -0.14 -0.11 0.12 17 1 0.00 -0.34 0.22 0.45 0.41 -0.28 0.13 -0.16 0.02 18 1 0.14 0.05 0.11 0.16 -0.28 0.29 0.23 0.13 0.02 19 1 0.39 -0.23 0.23 -0.48 0.20 -0.22 0.38 -0.03 0.09 4 5 6 A A A Frequencies -- 157.2383 186.7025 227.6997 Red. masses -- 3.5033 3.0539 3.9742 Frc consts -- 0.0510 0.0627 0.1214 IR Inten -- 2.3818 0.4655 2.7917 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.06 0.02 -0.17 0.07 0.23 0.08 -0.14 2 8 0.07 0.23 -0.18 -0.02 0.00 -0.05 0.05 -0.05 0.00 3 6 0.02 0.02 -0.02 -0.01 0.00 -0.03 -0.01 -0.06 -0.07 4 6 0.02 -0.08 0.06 -0.02 0.08 -0.09 -0.01 -0.04 -0.07 5 6 -0.04 -0.06 0.02 0.03 0.07 -0.07 -0.04 -0.01 -0.01 6 6 -0.04 -0.01 -0.05 0.05 -0.02 -0.08 -0.03 -0.03 -0.12 7 6 0.00 0.03 -0.04 -0.02 -0.04 0.01 -0.03 0.01 -0.04 8 6 0.05 0.02 0.05 -0.09 0.01 0.09 -0.05 0.05 0.14 9 6 0.05 -0.04 0.09 -0.08 0.07 0.01 -0.03 0.01 0.06 10 1 0.08 -0.05 0.14 -0.14 0.10 0.03 -0.03 0.01 0.12 11 1 0.09 0.07 0.08 -0.16 0.00 0.19 -0.06 0.09 0.28 12 1 0.01 0.06 -0.09 -0.01 -0.08 0.03 -0.03 0.01 -0.08 13 1 -0.07 0.00 -0.11 0.11 -0.06 -0.12 -0.03 -0.04 -0.18 14 8 -0.12 -0.12 0.07 0.10 0.16 0.00 -0.08 0.09 0.25 15 1 -0.18 -0.10 0.00 0.16 0.14 0.08 -0.07 0.08 0.25 16 8 -0.03 0.04 -0.02 0.01 -0.12 0.10 -0.03 -0.06 -0.06 17 1 0.32 -0.07 -0.24 0.30 -0.12 -0.20 0.11 0.02 -0.05 18 1 0.12 -0.49 0.31 0.11 -0.51 0.34 0.25 0.37 -0.19 19 1 -0.29 0.15 0.29 -0.30 0.00 0.18 0.45 -0.07 -0.29 7 8 9 A A A Frequencies -- 284.9432 338.2909 357.1953 Red. masses -- 4.0003 4.8365 1.1618 Frc consts -- 0.1914 0.3261 0.0873 IR Inten -- 4.6283 12.6621 96.5023 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.04 -0.06 0.05 -0.07 -0.07 -0.02 0.01 0.01 2 8 -0.01 0.00 -0.04 -0.11 -0.03 -0.05 0.02 0.00 0.01 3 6 0.02 0.01 0.01 -0.14 -0.10 -0.03 0.01 0.00 0.00 4 6 -0.06 0.08 0.16 -0.06 -0.06 0.05 0.01 0.00 -0.02 5 6 -0.07 0.07 0.11 0.00 -0.04 0.08 0.01 0.00 -0.02 6 6 -0.08 0.04 0.14 -0.01 0.03 0.12 0.01 -0.01 -0.02 7 6 -0.07 -0.06 -0.09 0.12 0.07 -0.09 -0.01 0.00 0.03 8 6 -0.08 -0.07 -0.12 0.13 0.08 -0.05 -0.01 0.00 0.01 9 6 -0.12 0.04 0.11 0.08 0.06 0.15 0.00 -0.01 -0.04 10 1 -0.17 0.06 0.11 0.18 0.04 0.29 0.00 -0.01 -0.07 11 1 -0.06 -0.12 -0.31 0.15 0.07 -0.14 -0.01 0.00 0.03 12 1 -0.04 -0.13 -0.23 0.14 0.09 -0.23 -0.02 0.01 0.08 13 1 -0.04 0.03 0.19 -0.13 0.10 0.17 0.00 0.01 0.03 14 8 -0.04 0.02 -0.09 0.19 0.07 0.00 -0.02 0.02 0.07 15 1 0.02 -0.10 -0.40 0.41 -0.16 -0.35 0.10 -0.31 -0.93 16 8 0.19 -0.03 -0.01 -0.28 -0.03 -0.05 0.01 0.00 0.00 17 1 0.30 -0.11 -0.19 0.11 -0.11 -0.16 -0.03 0.02 0.03 18 1 0.32 0.01 0.11 0.12 -0.03 0.06 -0.03 -0.02 -0.01 19 1 0.22 -0.06 -0.10 0.05 -0.08 -0.09 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 427.2518 455.5701 522.4155 Red. masses -- 3.8837 5.2462 3.5934 Frc consts -- 0.4177 0.6415 0.5778 IR Inten -- 1.5047 11.3555 6.6189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.06 0.05 -0.06 -0.07 -0.01 -0.01 -0.01 2 8 0.21 -0.01 0.03 -0.18 -0.05 -0.01 0.10 -0.03 0.00 3 6 0.10 -0.02 -0.10 -0.08 0.12 -0.07 0.03 -0.03 -0.05 4 6 0.07 -0.01 -0.19 0.04 0.11 -0.10 0.00 0.05 0.07 5 6 0.01 0.05 -0.04 0.20 0.04 -0.01 -0.02 0.13 0.31 6 6 -0.02 0.06 0.18 0.23 0.09 0.07 0.05 0.02 -0.01 7 6 -0.01 -0.08 -0.15 0.15 -0.05 0.00 0.02 -0.04 -0.08 8 6 -0.03 -0.04 0.00 -0.03 0.03 -0.01 -0.05 0.05 0.17 9 6 -0.06 0.04 0.17 -0.06 0.12 0.00 0.00 0.00 -0.15 10 1 -0.15 0.12 0.41 -0.10 0.15 0.08 0.04 -0.08 -0.52 11 1 -0.04 -0.04 0.02 -0.13 -0.05 0.01 -0.07 0.03 0.15 12 1 0.03 -0.14 -0.30 0.18 -0.20 0.02 0.09 -0.17 -0.40 13 1 0.00 0.10 0.40 0.26 0.09 0.16 0.15 -0.11 -0.44 14 8 -0.06 0.02 -0.01 -0.15 -0.23 0.07 -0.01 -0.04 -0.08 15 1 -0.11 0.05 -0.03 -0.53 -0.02 -0.10 -0.05 -0.03 -0.14 16 8 -0.08 -0.04 -0.01 -0.06 0.00 0.08 -0.11 -0.03 -0.01 17 1 -0.18 0.16 0.24 0.09 -0.15 -0.18 -0.04 0.04 0.06 18 1 -0.23 -0.08 -0.17 0.15 0.06 0.08 -0.06 -0.06 -0.09 19 1 -0.15 0.09 0.12 0.12 -0.11 -0.13 -0.04 0.01 0.01 13 14 15 A A A Frequencies -- 556.1451 586.9772 634.9128 Red. masses -- 6.4009 5.2821 6.8219 Frc consts -- 1.1665 1.0722 1.6203 IR Inten -- 4.2121 1.6081 15.2073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.09 -0.01 -0.04 -0.05 0.00 0.18 0.21 2 8 -0.03 0.04 0.05 0.20 -0.05 -0.03 0.04 0.10 0.05 3 6 -0.03 0.06 -0.06 0.07 -0.07 -0.02 -0.14 -0.14 -0.12 4 6 -0.07 -0.11 -0.11 -0.02 0.06 0.18 -0.20 0.07 -0.02 5 6 0.08 -0.19 0.08 0.11 0.00 0.01 -0.05 -0.03 0.05 6 6 -0.02 0.14 0.04 0.11 0.10 -0.17 0.04 -0.19 0.00 7 6 -0.05 0.14 -0.17 -0.09 0.11 0.18 0.23 -0.02 0.13 8 6 -0.22 0.22 0.01 -0.13 0.03 -0.25 0.05 0.05 -0.08 9 6 -0.15 -0.09 -0.06 -0.15 0.02 0.11 -0.02 0.28 -0.01 10 1 -0.02 -0.13 0.02 -0.15 0.01 0.06 0.07 0.23 -0.04 11 1 -0.16 0.32 0.14 -0.06 -0.01 -0.47 -0.18 -0.18 -0.20 12 1 -0.02 -0.04 -0.24 -0.11 -0.02 0.43 0.22 0.03 0.12 13 1 -0.25 0.24 0.03 0.12 0.07 -0.27 -0.03 -0.19 -0.15 14 8 0.24 -0.19 0.09 0.06 -0.08 0.06 -0.05 -0.04 0.00 15 1 0.33 -0.26 0.08 -0.03 -0.02 0.06 -0.08 -0.01 0.01 16 8 0.17 -0.05 -0.01 -0.14 -0.02 -0.01 0.10 -0.22 -0.19 17 1 -0.01 0.06 0.08 -0.06 0.07 0.08 -0.03 0.19 0.25 18 1 -0.02 0.05 0.09 -0.11 -0.14 -0.20 -0.07 0.09 0.10 19 1 -0.01 0.07 0.09 -0.08 0.00 0.00 -0.04 0.20 0.23 16 17 18 A A A Frequencies -- 714.8700 721.0474 763.5492 Red. masses -- 5.2243 6.2587 1.4760 Frc consts -- 1.5730 1.9172 0.5070 IR Inten -- 9.6846 0.9793 54.5601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 0.14 0.16 0.00 0.00 0.01 2 8 0.08 0.03 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 3 6 0.00 -0.24 0.28 -0.11 -0.20 0.02 0.00 0.03 -0.04 4 6 -0.08 0.06 0.18 0.12 -0.07 0.04 0.00 0.01 0.04 5 6 0.06 -0.05 -0.23 0.13 0.14 0.00 0.02 -0.04 -0.14 6 6 0.05 0.04 0.10 0.18 0.27 -0.04 -0.02 0.02 0.08 7 6 0.09 -0.06 -0.14 -0.11 0.00 -0.01 -0.02 0.01 0.04 8 6 -0.11 0.09 0.10 0.00 -0.09 0.02 -0.01 0.02 0.08 9 6 -0.04 0.06 -0.17 0.01 -0.25 0.07 0.00 0.00 0.03 10 1 -0.01 0.05 -0.23 -0.01 -0.25 0.05 0.06 -0.09 -0.39 11 1 -0.25 0.05 0.27 0.23 0.08 0.00 0.13 -0.16 -0.60 12 1 0.07 -0.11 0.09 -0.08 -0.20 0.01 0.08 -0.12 -0.49 13 1 -0.04 0.18 0.59 0.40 0.17 -0.06 0.05 -0.10 -0.33 14 8 -0.02 0.00 0.02 -0.06 0.10 -0.05 0.00 0.01 0.03 15 1 -0.09 0.06 0.05 -0.18 0.17 -0.08 0.00 0.01 0.02 16 8 -0.03 0.05 -0.08 0.02 -0.15 -0.17 0.00 -0.01 0.01 17 1 0.00 0.01 -0.01 0.03 0.05 0.06 0.00 0.01 0.01 18 1 -0.02 -0.06 -0.07 0.05 0.18 0.23 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.02 0.05 0.10 0.13 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 787.9722 851.0780 855.9782 Red. masses -- 3.3725 5.4332 1.5887 Frc consts -- 1.2338 2.3187 0.6858 IR Inten -- 5.4063 11.7965 2.1877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 0.00 -0.03 -0.03 0.00 -0.01 -0.01 2 8 -0.01 0.03 -0.03 0.05 -0.02 0.02 0.00 0.00 0.00 3 6 0.01 -0.15 0.27 -0.01 0.11 -0.07 0.00 -0.01 0.04 4 6 0.03 -0.07 -0.24 -0.08 -0.13 0.08 0.01 -0.04 -0.07 5 6 -0.02 0.03 0.09 -0.04 -0.06 -0.03 -0.02 0.01 0.07 6 6 0.01 0.00 0.05 0.10 -0.04 0.10 0.04 -0.05 -0.12 7 6 0.02 0.02 0.10 0.32 0.05 0.04 0.05 0.01 0.01 8 6 -0.04 0.03 -0.06 -0.11 0.15 -0.09 -0.04 0.05 0.06 9 6 -0.04 0.04 0.01 -0.10 -0.27 0.01 -0.03 -0.02 0.07 10 1 -0.05 0.09 0.27 0.13 -0.33 0.30 0.07 -0.13 -0.34 11 1 -0.08 -0.04 -0.18 -0.18 0.19 0.16 0.06 -0.11 -0.53 12 1 0.11 -0.16 -0.33 0.36 -0.20 0.08 0.06 -0.04 0.01 13 1 0.12 -0.20 -0.67 0.02 -0.09 -0.33 -0.14 0.20 0.67 14 8 0.00 0.00 0.00 -0.15 0.19 -0.08 -0.02 0.02 -0.03 15 1 0.00 -0.02 -0.07 -0.01 0.12 -0.03 0.01 0.02 0.01 16 8 0.03 0.10 -0.02 0.02 0.01 0.05 0.01 0.02 0.01 17 1 0.01 -0.06 -0.08 -0.02 0.01 0.02 0.00 -0.01 -0.02 18 1 0.03 0.01 0.01 -0.03 -0.07 -0.08 0.01 0.00 0.01 19 1 0.02 -0.04 -0.05 -0.03 -0.02 -0.03 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 947.0795 976.5955 1030.0661 Red. masses -- 1.3608 1.2615 6.7399 Frc consts -- 0.7191 0.7089 4.2134 IR Inten -- 1.1023 0.0655 72.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.18 0.21 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.18 -0.13 -0.17 3 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.33 -0.08 -0.06 4 6 -0.01 0.01 0.04 0.01 0.00 0.00 0.25 0.05 0.07 5 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.04 -0.02 6 6 0.01 -0.01 -0.06 0.00 -0.01 -0.02 -0.09 -0.21 0.04 7 6 -0.03 0.02 0.09 -0.01 0.02 0.08 0.01 -0.01 0.00 8 6 0.00 0.00 0.02 0.02 -0.02 -0.09 -0.16 0.20 -0.08 9 6 0.03 -0.02 -0.12 -0.02 0.01 0.07 0.01 -0.01 -0.02 10 1 -0.08 0.14 0.66 0.04 -0.10 -0.47 0.03 0.02 0.11 11 1 0.02 -0.03 -0.10 -0.10 0.16 0.59 -0.18 0.18 -0.11 12 1 0.09 -0.17 -0.59 0.10 -0.14 -0.54 0.00 -0.08 0.03 13 1 -0.04 0.09 0.32 -0.05 0.06 0.19 -0.07 -0.23 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 0.01 0.01 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.10 -0.01 -0.01 18 1 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.15 0.30 0.43 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.15 0.09 0.14 25 26 27 A A A Frequencies -- 1076.1884 1118.5499 1148.7451 Red. masses -- 2.2358 2.8483 2.3483 Frc consts -- 1.5256 2.0996 1.8258 IR Inten -- 2.6215 39.8761 131.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.05 0.04 0.06 0.10 -0.10 -0.04 -0.12 2 8 -0.02 -0.04 -0.06 -0.01 -0.10 -0.11 -0.02 0.11 0.15 3 6 0.06 -0.02 0.01 0.03 0.04 -0.01 0.09 -0.04 -0.06 4 6 0.00 0.04 -0.01 -0.09 -0.10 -0.01 0.10 -0.02 0.04 5 6 -0.03 0.00 0.00 -0.07 -0.12 0.02 -0.04 -0.02 -0.01 6 6 -0.05 0.10 -0.04 0.09 0.17 -0.03 -0.03 0.06 -0.02 7 6 0.16 0.08 0.01 -0.04 -0.05 0.01 0.03 -0.02 0.01 8 6 0.05 -0.16 0.06 -0.03 -0.06 0.01 -0.07 -0.02 -0.01 9 6 -0.11 -0.05 -0.02 0.11 0.13 0.00 0.06 0.05 0.00 10 1 -0.54 0.13 -0.05 0.38 0.02 0.02 0.11 0.04 0.02 11 1 -0.12 -0.32 0.04 -0.32 -0.27 0.03 -0.42 -0.28 0.00 12 1 0.15 0.31 -0.06 0.02 -0.50 0.14 0.07 -0.28 0.09 13 1 -0.48 0.27 -0.17 0.07 0.18 -0.05 -0.27 0.16 -0.10 14 8 0.02 -0.02 0.01 -0.05 0.04 -0.02 -0.01 0.01 0.00 15 1 0.06 -0.04 0.02 0.37 -0.20 0.13 0.17 -0.10 0.05 16 8 -0.02 0.01 0.00 0.00 0.05 0.05 -0.01 -0.04 -0.03 17 1 0.02 0.02 0.02 0.03 0.09 0.11 -0.02 -0.29 -0.34 18 1 0.01 0.04 0.06 -0.03 -0.01 -0.03 0.15 0.15 0.31 19 1 0.02 0.02 0.02 -0.01 0.03 -0.01 0.15 -0.03 0.11 28 29 30 A A A Frequencies -- 1183.2220 1194.3749 1205.3450 Red. masses -- 1.2750 1.1057 1.3017 Frc consts -- 1.0517 0.9293 1.1143 IR Inten -- 0.9927 5.8625 40.8930 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.07 -0.01 0.00 0.00 -0.08 0.01 0.01 2 8 -0.01 -0.06 0.02 0.00 0.00 0.00 0.03 0.00 0.00 3 6 0.00 0.00 0.01 0.01 0.00 0.00 0.04 -0.01 -0.01 4 6 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.01 6 6 0.01 0.00 0.00 0.04 -0.01 0.01 0.06 0.00 0.01 7 6 0.00 0.01 0.00 -0.01 0.06 -0.02 -0.01 0.02 -0.01 8 6 0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.00 0.01 9 6 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 0.01 -0.01 10 1 -0.02 0.00 0.00 0.20 -0.09 0.04 -0.36 0.14 -0.07 11 1 0.06 0.04 0.00 -0.41 -0.31 0.01 0.36 0.24 0.00 12 1 -0.01 0.06 -0.02 -0.08 0.64 -0.19 -0.01 0.02 -0.01 13 1 0.10 -0.03 0.03 0.42 -0.16 0.12 0.35 -0.10 0.09 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.01 15 1 0.03 -0.02 0.02 0.06 -0.04 0.02 0.36 -0.22 0.12 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.18 -0.42 -0.20 0.02 0.00 -0.02 0.08 -0.13 -0.24 18 1 -0.02 -0.37 -0.05 0.02 0.05 0.05 0.12 0.24 0.32 19 1 0.11 0.36 0.65 0.02 -0.03 -0.03 0.14 -0.12 -0.10 31 32 33 A A A Frequencies -- 1220.1286 1285.8706 1305.0183 Red. masses -- 1.5297 3.7272 3.2139 Frc consts -- 1.3417 3.6311 3.2249 IR Inten -- 52.9634 117.9611 140.6537 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.03 -0.04 0.06 0.04 -0.04 0.05 0.05 2 8 -0.06 0.04 0.03 0.09 -0.06 -0.05 0.11 -0.06 -0.06 3 6 -0.03 -0.01 0.00 -0.22 0.07 0.04 -0.21 0.05 0.06 4 6 0.13 0.03 0.01 0.19 -0.07 0.04 0.09 0.21 -0.04 5 6 -0.04 -0.03 0.00 0.21 -0.15 0.09 -0.11 0.12 -0.06 6 6 0.01 -0.01 0.01 -0.01 -0.06 0.01 -0.04 -0.01 0.00 7 6 0.01 0.03 0.00 -0.07 -0.01 -0.01 0.05 0.02 0.00 8 6 -0.03 0.01 -0.01 -0.03 0.04 -0.01 -0.06 -0.02 -0.01 9 6 0.01 0.00 0.00 0.02 0.08 -0.02 0.06 -0.11 0.04 10 1 -0.31 0.14 -0.07 -0.38 0.25 -0.10 0.40 -0.25 0.11 11 1 -0.02 0.02 -0.01 -0.22 -0.10 -0.02 -0.06 -0.02 0.00 12 1 0.02 -0.01 0.01 -0.12 0.28 -0.10 0.09 -0.24 0.08 13 1 0.16 -0.06 0.04 -0.41 0.08 -0.10 -0.04 0.00 -0.01 14 8 -0.05 0.00 -0.01 -0.08 0.10 -0.05 0.01 -0.09 0.03 15 1 0.49 -0.31 0.17 0.00 0.06 -0.01 0.44 -0.33 0.17 16 8 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 17 1 -0.09 0.21 0.32 0.05 -0.25 -0.27 0.08 -0.20 -0.27 18 1 -0.13 -0.24 -0.38 -0.01 -0.05 0.11 0.00 0.06 0.11 19 1 -0.21 0.10 0.04 0.16 -0.09 -0.12 0.13 -0.09 -0.11 34 35 36 A A A Frequencies -- 1340.1881 1376.6600 1496.0090 Red. masses -- 2.1397 2.5036 1.8987 Frc consts -- 2.2643 2.7956 2.5036 IR Inten -- 125.7849 56.7832 54.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.03 -0.05 2 8 -0.03 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 3 6 0.07 -0.04 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.01 4 6 -0.06 0.17 -0.05 0.00 0.06 -0.02 -0.05 0.09 -0.03 5 6 0.07 -0.10 0.04 -0.14 -0.10 0.01 0.12 -0.04 0.03 6 6 0.12 -0.06 0.04 0.11 -0.05 0.03 -0.06 -0.05 0.00 7 6 -0.05 0.03 -0.02 -0.02 0.17 -0.05 -0.06 0.09 -0.04 8 6 -0.07 -0.09 0.01 -0.10 -0.06 0.00 0.13 0.05 0.01 9 6 0.03 -0.02 0.01 0.18 -0.04 0.04 -0.02 -0.07 0.01 10 1 0.44 -0.18 0.11 -0.47 0.22 -0.13 -0.08 -0.07 0.00 11 1 0.31 0.21 0.01 -0.08 -0.04 0.00 -0.36 -0.34 0.02 12 1 -0.08 0.26 -0.09 0.04 -0.30 0.09 0.00 -0.44 0.12 13 1 -0.57 0.19 -0.17 0.10 -0.05 0.03 0.08 -0.12 0.05 14 8 -0.06 0.04 -0.02 0.06 0.01 0.00 -0.03 0.02 -0.01 15 1 0.15 -0.08 0.05 -0.54 0.34 -0.19 0.09 -0.05 0.03 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.06 0.07 0.01 -0.02 -0.03 -0.09 0.28 0.26 18 1 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.20 0.19 0.29 19 1 -0.03 0.02 0.03 0.02 -0.01 -0.01 0.01 0.10 0.31 37 38 39 A A A Frequencies -- 1502.7325 1517.0685 1541.8680 Red. masses -- 1.3991 1.0714 1.0947 Frc consts -- 1.8615 1.4529 1.5333 IR Inten -- 55.5135 9.0514 24.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 -0.02 -0.04 0.04 -0.05 0.01 -0.02 2 8 -0.02 0.03 0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 3 6 0.07 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.05 -0.02 -0.02 0.00 0.00 0.02 0.01 0.00 5 6 0.05 -0.03 0.02 0.02 0.01 0.00 0.00 -0.03 0.01 6 6 -0.04 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 7 6 -0.02 0.05 -0.02 -0.01 0.01 0.00 0.02 0.01 0.00 8 6 0.06 0.01 0.01 0.02 0.01 0.00 -0.01 -0.02 0.00 9 6 -0.03 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 10 1 0.04 -0.06 0.02 -0.04 0.00 -0.01 0.09 -0.02 0.02 11 1 -0.12 -0.14 0.02 -0.06 -0.05 0.00 0.07 0.04 0.00 12 1 0.02 -0.22 0.06 -0.01 -0.04 0.01 0.03 -0.02 0.01 13 1 0.09 -0.07 0.04 -0.04 0.00 -0.01 0.09 -0.03 0.03 14 8 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.04 0.03 -0.02 16 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.41 -0.23 0.50 0.11 -0.43 0.21 0.46 0.03 18 1 -0.22 -0.43 -0.28 -0.25 0.33 -0.51 -0.07 -0.44 0.02 19 1 0.03 -0.19 -0.54 0.02 0.08 0.31 0.67 -0.21 0.12 40 41 42 A A A Frequencies -- 1548.7853 1647.8526 1664.4813 Red. masses -- 2.1856 5.8927 6.0127 Frc consts -- 3.0890 9.4275 9.8147 IR Inten -- 6.0337 14.0347 60.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.00 0.00 4 6 -0.11 -0.04 -0.01 0.01 -0.28 0.07 0.22 0.02 0.03 5 6 -0.02 0.14 -0.05 0.08 0.27 -0.07 -0.30 -0.10 -0.02 6 6 0.13 -0.05 0.04 0.09 -0.20 0.07 0.29 -0.05 0.06 7 6 -0.07 -0.08 0.01 -0.04 0.36 -0.11 -0.14 0.00 -0.03 8 6 0.04 0.12 -0.02 -0.05 -0.20 0.04 0.27 0.10 0.02 9 6 0.11 -0.08 0.04 -0.09 0.14 -0.05 -0.32 0.05 -0.07 10 1 -0.42 0.13 -0.10 0.22 0.02 0.03 0.36 -0.23 0.12 11 1 -0.31 -0.14 -0.02 0.20 -0.03 0.04 -0.19 -0.26 0.03 12 1 -0.12 0.18 -0.07 0.06 -0.48 0.14 -0.15 -0.06 -0.01 13 1 -0.44 0.17 -0.13 -0.25 -0.08 -0.02 -0.28 0.18 -0.10 14 8 -0.01 -0.03 0.01 -0.03 -0.03 0.01 0.05 0.00 0.01 15 1 0.21 -0.15 0.08 0.28 -0.19 0.10 -0.25 0.16 -0.09 16 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 17 1 0.00 0.10 0.05 -0.02 0.00 0.01 0.00 0.01 0.00 18 1 -0.02 -0.30 0.05 0.00 -0.05 0.02 0.00 -0.01 0.01 19 1 0.27 -0.13 -0.10 0.03 -0.02 -0.04 0.02 -0.01 0.00 43 44 45 A A A Frequencies -- 1822.6575 3069.4522 3149.9606 Red. masses -- 12.7219 1.0318 1.1033 Frc consts -- 24.9007 5.7277 6.4500 IR Inten -- 315.0291 32.6321 27.7918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.02 -0.01 -0.04 -0.06 0.07 -0.03 2 8 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.24 0.61 0.49 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.15 -0.40 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.11 0.07 0.49 -0.31 0.46 0.44 -0.28 0.40 18 1 0.06 0.01 0.01 -0.40 0.06 0.21 0.44 -0.04 -0.24 19 1 0.01 0.02 0.11 0.16 0.43 -0.17 -0.20 -0.48 0.19 46 47 48 A A A Frequencies -- 3168.2122 3168.6696 3197.6315 Red. masses -- 1.1074 1.0890 1.0882 Frc consts -- 6.5494 6.4419 6.5555 IR Inten -- 14.2013 15.0690 5.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.03 -0.07 0.02 -0.01 -0.02 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.06 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 10 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.11 -0.26 0.04 11 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.35 0.45 -0.18 12 1 -0.02 0.00 0.00 -0.24 -0.04 -0.03 0.69 0.11 0.09 13 1 0.03 0.07 -0.02 0.38 0.86 -0.18 0.08 0.19 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.64 0.09 0.33 0.05 -0.01 -0.03 0.00 0.00 0.00 19 1 -0.21 -0.59 0.23 0.02 0.05 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3209.0310 3221.2844 3750.3215 Red. masses -- 1.0915 1.0967 1.0661 Frc consts -- 6.6226 6.7047 8.8344 IR Inten -- 10.5929 12.0764 51.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 8 6 -0.02 0.03 -0.01 0.04 -0.05 0.02 0.00 0.00 0.00 9 6 -0.02 -0.06 0.01 -0.03 -0.05 0.01 0.00 0.00 0.00 10 1 0.28 0.64 -0.10 0.26 0.58 -0.09 0.00 0.00 0.00 11 1 0.22 -0.30 0.12 -0.40 0.52 -0.21 0.00 0.00 0.00 12 1 0.56 0.09 0.08 -0.30 -0.05 -0.04 0.00 0.00 0.00 13 1 0.04 0.10 -0.02 -0.02 -0.06 0.01 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.82 -0.21 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 995.698960 1948.088635 2427.413826 X 0.999502 -0.026332 -0.017395 Y 0.026149 0.999601 -0.010679 Z 0.017669 0.010218 0.999792 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08699 0.04446 0.03568 Rotational constants (GHZ): 1.81254 0.92642 0.74348 Zero-point vibrational energy 387493.6 (Joules/Mol) 92.61319 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.74 149.42 158.29 226.23 268.62 (Kelvin) 327.61 409.97 486.72 513.92 614.72 655.46 751.64 800.17 844.53 913.50 1028.54 1037.43 1098.58 1133.71 1224.51 1231.56 1362.63 1405.10 1482.03 1548.39 1609.34 1652.79 1702.39 1718.44 1734.22 1755.49 1850.08 1877.63 1928.23 1980.70 2152.42 2162.09 2182.72 2218.40 2228.35 2370.89 2394.81 2622.39 4416.25 4532.09 4558.34 4559.00 4600.67 4617.07 4634.70 5395.87 Zero-point correction= 0.147589 (Hartree/Particle) Thermal correction to Energy= 0.157667 Thermal correction to Enthalpy= 0.158612 Thermal correction to Gibbs Free Energy= 0.111782 Sum of electronic and zero-point Energies= -535.176993 Sum of electronic and thermal Energies= -535.166914 Sum of electronic and thermal Enthalpies= -535.165970 Sum of electronic and thermal Free Energies= -535.212800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.938 37.264 98.561 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 29.933 Vibrational 97.160 31.302 27.661 Vibration 1 0.596 1.975 4.589 Vibration 2 0.605 1.946 3.381 Vibration 3 0.606 1.941 3.269 Vibration 4 0.621 1.895 2.583 Vibration 5 0.632 1.858 2.260 Vibration 6 0.651 1.799 1.897 Vibration 7 0.683 1.702 1.504 Vibration 8 0.719 1.599 1.220 Vibration 9 0.732 1.560 1.134 Vibration 10 0.789 1.411 0.868 Vibration 11 0.814 1.349 0.779 Vibration 12 0.877 1.200 0.604 Vibration 13 0.912 1.126 0.532 Vibration 14 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.383615D-51 -51.416105 -118.389956 Total V=0 0.294956D+17 16.469758 37.923018 Vib (Bot) 0.670171D-65 -65.173815 -150.068254 Vib (Bot) 1 0.368164D+01 0.566041 1.303359 Vib (Bot) 2 0.197468D+01 0.295496 0.680405 Vib (Bot) 3 0.186158D+01 0.269882 0.621425 Vib (Bot) 4 0.128681D+01 0.109514 0.252166 Vib (Bot) 5 0.107325D+01 0.030701 0.070692 Vib (Bot) 6 0.865859D+00 -0.062553 -0.144033 Vib (Bot) 7 0.672966D+00 -0.172007 -0.396061 Vib (Bot) 8 0.549483D+00 -0.260045 -0.598777 Vib (Bot) 9 0.514094D+00 -0.288957 -0.665349 Vib (Bot) 10 0.408686D+00 -0.388611 -0.894809 Vib (Bot) 11 0.374717D+00 -0.426297 -0.981585 Vib (Bot) 12 0.308291D+00 -0.511039 -1.176711 Vib (Bot) 13 0.280512D+00 -0.552048 -1.271138 Vib (Bot) 14 0.257789D+00 -0.588736 -1.355615 Vib (V=0) 0.515285D+03 2.712047 6.244720 Vib (V=0) 1 0.421544D+01 0.624843 1.438754 Vib (V=0) 2 0.253700D+01 0.404320 0.930980 Vib (V=0) 3 0.242756D+01 0.385170 0.886886 Vib (V=0) 4 0.188054D+01 0.274282 0.631557 Vib (V=0) 5 0.168400D+01 0.226343 0.521175 Vib (V=0) 6 0.149986D+01 0.176049 0.405369 Vib (V=0) 7 0.133838D+01 0.126580 0.291461 Vib (V=0) 8 0.124292D+01 0.094444 0.217464 Vib (V=0) 9 0.121714D+01 0.085341 0.196506 Vib (V=0) 10 0.114577D+01 0.059099 0.136080 Vib (V=0) 11 0.112483D+01 0.051087 0.117632 Vib (V=0) 12 0.108740D+01 0.036391 0.083793 Vib (V=0) 13 0.107331D+01 0.030726 0.070750 Vib (V=0) 14 0.106254D+01 0.026347 0.060665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.776760D+06 5.890287 13.562886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001569 -0.000000573 0.000000027 2 8 0.000001323 0.000001294 0.000001173 3 6 -0.000002680 0.000003455 -0.000002131 4 6 0.000000848 0.000000224 0.000002817 5 6 -0.000000092 -0.000001363 0.000003640 6 6 -0.000000251 -0.000000698 -0.000000243 7 6 0.000000309 -0.000001500 0.000000177 8 6 -0.000000303 0.000002907 -0.000001386 9 6 0.000000224 0.000002819 -0.000001373 10 1 0.000000561 0.000005371 -0.000001208 11 1 0.000000602 0.000003716 -0.000002037 12 1 0.000000132 -0.000000920 -0.000000219 13 1 -0.000000681 -0.000003908 0.000001774 14 8 -0.000000524 0.000000994 -0.000001015 15 1 -0.000000523 -0.000008367 0.000005578 16 8 -0.000000861 0.000004219 0.000002296 17 1 -0.000000816 -0.000001032 -0.000003970 18 1 0.000000189 -0.000001896 -0.000003123 19 1 0.000000975 -0.000004738 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008367 RMS 0.000002404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003639 RMS 0.000000907 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00148 0.00470 0.00636 0.01446 0.01599 Eigenvalues --- 0.01669 0.01811 0.02133 0.02399 0.02435 Eigenvalues --- 0.02729 0.02867 0.03784 0.07179 0.08929 Eigenvalues --- 0.09151 0.11109 0.11788 0.12438 0.12646 Eigenvalues --- 0.13068 0.17019 0.17651 0.17988 0.18806 Eigenvalues --- 0.18912 0.19177 0.19437 0.19923 0.21895 Eigenvalues --- 0.22517 0.28046 0.31937 0.33902 0.34306 Eigenvalues --- 0.34691 0.35516 0.35998 0.36286 0.36526 Eigenvalues --- 0.36869 0.37379 0.39479 0.42082 0.45928 Eigenvalues --- 0.47112 0.47410 0.50720 0.51455 0.53874 Eigenvalues --- 0.89146 Angle between quadratic step and forces= 55.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027821 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70872 0.00000 0.00000 0.00000 0.00000 2.70872 R2 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R3 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R4 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R5 2.55859 0.00000 0.00000 -0.00001 -0.00001 2.55858 R6 2.84550 0.00000 0.00000 0.00001 0.00001 2.84551 R7 2.28627 0.00000 0.00000 0.00000 0.00000 2.28627 R8 2.65583 0.00000 0.00000 0.00000 0.00000 2.65583 R9 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R10 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R11 2.58711 0.00000 0.00000 0.00001 0.00001 2.58712 R12 2.63347 0.00000 0.00000 0.00000 0.00000 2.63347 R13 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R14 2.63786 0.00000 0.00000 0.00000 0.00000 2.63786 R15 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R16 2.63233 0.00000 0.00000 0.00000 0.00000 2.63233 R17 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R18 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R19 1.83309 0.00000 0.00000 0.00000 0.00000 1.83308 A1 1.94515 0.00000 0.00000 -0.00001 -0.00001 1.94514 A2 1.83853 0.00000 0.00000 -0.00002 -0.00002 1.83851 A3 1.93322 0.00000 0.00000 0.00002 0.00002 1.93325 A4 1.90828 0.00000 0.00000 0.00000 0.00000 1.90827 A5 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A6 1.91818 0.00000 0.00000 -0.00001 -0.00001 1.91817 A7 2.12561 0.00000 0.00000 -0.00003 -0.00003 2.12558 A8 2.08917 0.00000 0.00000 0.00000 0.00000 2.08917 A9 2.07644 0.00000 0.00000 0.00000 0.00000 2.07645 A10 2.11711 0.00000 0.00000 0.00000 0.00000 2.11710 A11 2.15466 0.00000 0.00000 -0.00001 -0.00001 2.15465 A12 2.05353 0.00000 0.00000 0.00001 0.00001 2.05355 A13 2.06988 0.00000 0.00000 0.00000 0.00000 2.06987 A14 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A15 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 A16 2.12766 0.00000 0.00000 -0.00001 -0.00001 2.12765 A17 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A18 2.08567 0.00000 0.00000 0.00000 0.00000 2.08566 A19 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A20 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A21 2.08393 0.00000 0.00000 0.00000 0.00000 2.08394 A22 2.10060 0.00000 0.00000 0.00000 0.00000 2.10060 A23 2.08286 0.00000 0.00000 0.00000 0.00000 2.08287 A24 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A25 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A26 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A27 2.06229 0.00000 0.00000 0.00001 0.00001 2.06229 A28 2.10254 0.00000 0.00000 -0.00001 -0.00001 2.10253 A29 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -0.72291 0.00000 0.00000 -0.00071 -0.00071 -0.72362 D2 -2.79057 0.00000 0.00000 -0.00068 -0.00068 -2.79125 D3 1.41939 0.00000 0.00000 -0.00067 -0.00067 1.41872 D4 -0.21593 0.00000 0.00000 0.00001 0.00001 -0.21592 D5 2.89348 0.00000 0.00000 0.00002 0.00002 2.89350 D6 -1.04183 0.00000 0.00000 -0.00011 -0.00011 -1.04194 D7 2.20997 0.00000 0.00000 -0.00010 -0.00010 2.20987 D8 2.13271 0.00000 0.00000 -0.00012 -0.00012 2.13260 D9 -0.89867 0.00000 0.00000 -0.00010 -0.00010 -0.89878 D10 -3.06545 0.00000 0.00000 0.00002 0.00002 -3.06543 D11 0.05686 0.00000 0.00000 0.00006 0.00006 0.05693 D12 -0.03504 0.00000 0.00000 0.00001 0.00001 -0.03503 D13 3.08728 0.00000 0.00000 0.00005 0.00005 3.08733 D14 3.08497 0.00000 0.00000 -0.00003 -0.00003 3.08494 D15 -0.05383 0.00000 0.00000 -0.00002 -0.00002 -0.05384 D16 0.04808 0.00000 0.00000 -0.00002 -0.00002 0.04806 D17 -3.09072 0.00000 0.00000 0.00000 0.00000 -3.09072 D18 0.00545 0.00000 0.00000 0.00002 0.00002 0.00547 D19 3.13747 0.00000 0.00000 0.00003 0.00003 3.13750 D20 -3.11607 0.00000 0.00000 -0.00003 -0.00003 -3.11609 D21 0.01596 0.00000 0.00000 -0.00002 -0.00002 0.01594 D22 -3.06762 0.00000 0.00000 0.00056 0.00056 -3.06706 D23 0.05435 0.00000 0.00000 0.00061 0.00061 0.05496 D24 0.01244 0.00000 0.00000 -0.00004 -0.00004 0.01240 D25 -3.13917 0.00000 0.00000 -0.00001 -0.00001 -3.13918 D26 -3.11951 0.00000 0.00000 -0.00004 -0.00004 -3.11955 D27 0.01207 0.00000 0.00000 -0.00002 -0.00002 0.01205 D28 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D29 3.12761 0.00000 0.00000 0.00001 0.00001 3.12762 D30 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D31 -0.00387 0.00000 0.00000 -0.00001 -0.00001 -0.00388 D32 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03081 D33 3.10792 0.00000 0.00000 -0.00001 -0.00001 3.10791 D34 3.12472 0.00000 0.00000 0.00002 0.00002 3.12473 D35 -0.01973 0.00000 0.00000 0.00000 0.00000 -0.01973 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-3.469719D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3539 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5058 -DE/DX = 0.0 ! ! R7 R(3,16) 1.2098 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4008 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R11 R(5,14) 1.369 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3936 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3959 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,9) 1.393 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0856 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0857 -DE/DX = 0.0 ! ! R19 R(14,15) 0.97 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.4489 -DE/DX = 0.0 ! ! A2 A(2,1,18) 105.3401 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7655 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.3362 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.9432 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.9036 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7882 -DE/DX = 0.0 ! ! A8 A(2,3,4) 119.7009 -DE/DX = 0.0 ! ! A9 A(2,3,16) 118.9714 -DE/DX = 0.0 ! ! A10 A(4,3,16) 121.3013 -DE/DX = 0.0 ! ! A11 A(3,4,5) 123.4529 -DE/DX = 0.0 ! ! A12 A(3,4,9) 117.6588 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.5953 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.2249 -DE/DX = 0.0 ! ! A15 A(4,5,14) 117.8596 -DE/DX = 0.0 ! ! A16 A(6,5,14) 121.9058 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.1763 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.4998 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.3216 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2411 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.4006 -DE/DX = 0.0 ! ! A22 A(8,7,12) 120.3558 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.3392 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.4776 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.1783 -DE/DX = 0.0 ! ! A26 A(4,9,8) 121.373 -DE/DX = 0.0 ! ! A27 A(4,9,10) 118.1603 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.4665 -DE/DX = 0.0 ! ! A29 A(5,14,15) 109.0573 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -41.4199 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -159.8879 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 81.325 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -12.372 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 165.7842 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -59.6924 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 126.622 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 122.1955 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) -51.4902 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) -175.6375 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 3.2581 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -2.0075 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 176.8881 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 176.7559 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -3.0841 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 2.7549 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -177.0851 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.3123 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 179.7639 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -178.5375 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.9142 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) -175.7617 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 3.1142 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.7126 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) -179.8613 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) -178.7345 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 0.6916 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) -0.0001 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 179.1988 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) -179.4206 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) -0.2217 -DE/DX = 0.0 ! ! D32 D(7,8,9,4) -1.7656 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 178.0708 -DE/DX = 0.0 ! ! D34 D(11,8,9,4) 179.0331 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) -1.1306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H8O3\SBLOCK\22-Jan-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \Methyl Salicylate\\0,1\C,0.4444029181,0.6492666767,0.3054482614\O,0.0 361145502,-0.2859827077,1.3120379988\C,0.9029049245,-0.7623693896,2.23 66497095\C,2.380985132,-0.535123111,2.0605887513\C,3.1088353023,-0.996 0484115,0.9502063984\C,4.4961022913,-0.8266769177,0.8981735501\C,5.165 9068461,-0.2053882251,1.950509237\C,4.4590514682,0.2383936891,3.069411 3109\C,3.0793918148,0.0537995309,3.1225300584\H,2.5158013126,0.3636190 545,3.9972920459\H,4.9786222324,0.7111863112,3.8970243654\H,6.24353320 8,-0.0783390508,1.8959089067\H,5.0487183076,-1.1917213369,0.0340887297 \O,2.4189566195,-1.6273455715,-0.0496963722\H,3.0480792485,-1.94923091 44,-0.7141863267\O,0.4664578223,-1.3354636209,3.2086575494\H,1.1112291 692,1.4137762167,0.7163184044\H,-0.4769388124,1.1214720077,-0.04077092 78\H,0.9334964213,0.1356216255,-0.5246488531\\Version=EM64L-G09RevD.01 \State=1-A\HF=-535.3245819\RMSD=2.779e-09\RMSF=2.404e-06\ZeroPoint=0.1 475885\Thermal=0.1576674\Dipole=1.590899,0.7328329,-1.3785803\DipoleDe riv=0.2374682,0.0819123,-0.082149,-0.0922056,0.4946796,-0.2758714,0.10 93732,-0.2574665,0.5585876,-0.8435412,0.3029337,-0.4777506,0.1550763,- 0.6190681,0.4579419,-0.3481254,0.5482709,-1.0273584,1.8323671,-0.23663 75,0.3097814,-0.0536183,0.7195406,-0.6264418,0.1726475,-0.76964,1.3925 32,-0.3978935,0.0361535,0.0561704,-0.0843347,-0.1251027,-0.0290154,-0. 2084923,-0.038691,-0.2172196,0.3475268,0.2602286,0.4721431,0.2632068,0 .4101283,0.4196523,0.2814061,0.3991946,0.7846672,-0.1505091,-0.163102, -0.3140018,-0.0184448,-0.1682218,0.0039322,-0.0442054,0.0381099,-0.082 8798,0.1404648,0.0490383,0.0201755,-0.0255317,-0.0256752,0.106512,-0.1 192842,0.0896314,0.119575,-0.228866,0.0659158,0.1387881,0.0567718,-0.1 009403,0.0499416,0.1397348,0.0529217,-0.0542881,0.2041824,-0.0050849,- 0.0833431,0.0615723,-0.0496973,0.0597822,0.1573887,0.0747314,0.0886392 ,0.0460205,0.0196961,0.0659691,0.0226036,0.0885589,-0.0308344,0.043696 4,-0.0425398,0.0081953,0.0125627,-0.0380555,-0.0536977,-0.0411451,0.07 87291,-0.0778992,-0.0609239,-0.0765574,-0.0196794,-0.1029027,-0.025629 8,0.0073072,-0.0251346,0.0986605,-0.0174632,0.0170946,-0.0154176,0.075 4797,0.0293457,0.0112345,0.0444146,0.0174259,0.0751462,-0.0946305,0.07 25226,-0.0872007,-0.0647482,-0.412802,-0.2392318,-0.4600913,-0.1772546 ,-0.6205666,-0.3729909,-0.3890959,-0.3404928,-0.9203043,0.1678749,0.05 43872,0.1080391,0.0085519,0.3492271,0.0227222,0.0464313,0.0117151,0.33 19246,-0.8903177,-0.1131664,0.2038888,-0.0651046,-0.5771514,0.3443242, 0.1777883,0.4001975,-0.9047681,0.0196344,-0.1193451,0.0020428,-0.07746 05,-0.051521,0.018319,-0.050574,-0.0420548,-0.0311292,-0.0917768,0.080 105,-0.0670447,0.0697705,0.0205048,0.072344,-0.0450736,0.0522162,0.028 8766,0.0811613,-0.0213519,0.1093582,0.0052555,0.0027692,-0.0303248,0.0 476911,0.003072,-0.0661022\Polar=110.330525,4.8280446,56.4896604,1.262 8476,12.710313,94.2645159\PG=C01 [X(C8H8O3)]\NImag=0\\0.60848404,-0.03 454346,0.52858647,0.03356066,0.07197590,0.52720402,-0.10007680,-0.0281 8978,0.01964686,0.29746148,-0.04003421,-0.12008475,0.06176745,0.002813 90,0.23016671,0.03576574,0.06610690,-0.12759434,0.07368209,-0.22646179 ,0.38362207,0.01283038,0.01000862,-0.00219002,-0.20371325,0.03881522,- 0.09295724,0.59885499,0.01548488,-0.02413615,0.01954664,0.01238905,-0. 07477016,0.04750447,0.11363446,0.39442523,-0.00953940,0.02033965,-0.03 535972,-0.06435809,0.05434649,-0.14282560,-0.13149414,-0.30316382,0.75 497904,-0.00326444,-0.00044009,0.00100642,-0.02498175,-0.00065398,-0.0 1012364,-0.17772736,-0.00882494,0.00193797,0.61287576,0.00145733,0.000 27543,-0.00133062,0.00944857,0.01346426,0.00718589,-0.01172903,-0.0835 5841,-0.01032299,0.05968486,0.24662142,-0.00199874,-0.00157080,0.00117 511,-0.02702826,0.00783609,0.00613888,0.00666804,-0.01410538,-0.092977 00,-0.02244942,0.18545420,0.59242037,-0.00132422,0.00117122,0.00296783 ,-0.00366225,-0.00055924,-0.00569584,-0.00533717,0.00935201,0.03123138 ,-0.18774999,0.01535301,0.05359767,0.68852611,0.00145921,-0.00062130,0 .00329593,-0.00406704,-0.00082480,-0.00299238,0.00461908,0.00628306,0. 00775415,0.04260294,-0.09163166,-0.07146792,0.05274336,0.27577899,-0.0 0143669,-0.00008635,0.00607150,-0.00769265,0.00082749,-0.00897698,0.02 577671,0.00415471,0.00669778,0.10431269,-0.05907540,-0.20943724,-0.037 79580,0.21894411,0.57826791,0.00022280,-0.00029055,-0.00078402,0.00076 452,-0.00009532,0.00055449,-0.00002635,0.00109134,0.00169171,-0.022858 40,0.02404153,0.06147972,-0.31282517,-0.03985527,-0.01072450,0.6721223 7,-0.00012205,-0.00026915,-0.00042011,-0.00018062,-0.00033698,0.000309 47,-0.00149191,0.00320332,-0.00421005,0.00770782,0.01561264,0.01775575 ,-0.00514973,-0.07709222,-0.03038231,0.05614202,0.24786165,0.00010167, 0.00042547,-0.00090977,0.00152222,0.00032598,0.00136917,-0.00065063,-0 .00538536,-0.00314711,0.02329208,0.01029113,0.02086428,0.06027624,-0.0 1993231,-0.11588299,-0.04387029,0.24829415,0.61315200,-0.00027909,-0.0 0023588,0.00040530,-0.00032106,0.00041457,-0.00072278,0.00138864,-0.00 101720,0.00128987,-0.00074173,0.00221965,0.00239673,-0.02409014,-0.017 00699,-0.02716232,-0.17743136,-0.07036598,-0.10579183,0.73517872,-0.00 015372,0.00007922,0.00035054,-0.00029791,0.00021730,-0.00039757,0.0019 0663,-0.00116525,-0.00054083,-0.00058691,-0.01371158,-0.02453751,-0.04 100620,0.00014976,0.01375730,-0.04092897,-0.11381974,-0.10815953,0.070 64280,0.24577882,-0.00004429,-0.00020596,0.00075970,-0.00101983,0.0001 2777,-0.00060986,0.00251587,-0.00033854,-0.00242664,-0.00093694,-0.022 54924,-0.05262005,-0.07600810,0.00651499,0.03447129,-0.04797961,-0.101 20574,-0.23847695,-0.03399770,0.21355059,0.57253088,-0.00012752,-0.000 41398,0.00058892,-0.00129520,0.00000422,-0.00052739,0.00602287,-0.0007 7907,-0.00456372,-0.02687803,-0.03450610,-0.06524348,-0.05632629,0.008 02906,0.03183292,0.06167213,0.01664319,0.01949694,-0.18113506,0.011938 85,0.05991314,0.68108770,-0.00005735,-0.00054733,0.00020413,-0.0018062 5,-0.00021881,0.00002295,-0.00257441,0.00524887,-0.00541444,-0.0142924 2,0.00483761,0.00373688,0.00839313,-0.00353894,-0.00102796,-0.00383690 ,-0.00469107,-0.02249894,0.04092289,-0.09420661,-0.08561905,0.08210215 ,0.24934741,0.00012061,-0.00007608,-0.00059746,-0.00037813,0.00075963, 0.00134618,-0.00180941,-0.00392181,-0.00388039,-0.02396965,0.00488872, 0.02921022,0.03381587,-0.00104771,-0.01616533,-0.02354908,-0.02841601, -0.04533048,0.11888932,-0.07761860,-0.25223925,-0.00087564,0.23850694, 0.61557934,0.00008649,-0.00095662,0.00018991,-0.00471652,0.00205820,0. 00139062,-0.02433252,-0.01822732,-0.02218973,-0.16557247,-0.04192448,- 0.04572430,0.07106298,-0.00232123,-0.02558569,-0.04921115,-0.01712661, -0.02326042,-0.03035565,0.02972765,0.07199067,-0.33977767,-0.05126509, -0.01775977,0.69811146,0.00015216,-0.00038549,0.00007369,0.00181425,0. 00008135,-0.00007647,-0.00741522,-0.00162510,0.00011188,-0.06448647,-0 .10568451,-0.08573218,0.01908807,-0.00857927,-0.02808693,-0.01533496,- 0.01026717,-0.00781446,0.00736859,0.01573524,0.01769923,-0.02522862,-0 .07686478,-0.02863125,0.05711701,0.24098486,0.00053806,0.00090828,-0.0 0118983,0.00468828,-0.00196129,0.00122737,-0.01412513,-0.00009163,0.01 223025,-0.09342442,-0.09202789,-0.23216312,0.01862349,-0.02099241,-0.0 4542567,-0.02070117,-0.00665655,-0.01253470,0.02704682,0.01278238,0.02 409851,0.04254750,-0.02200162,-0.11650093,-0.06711316,0.21140616,0.613 57245,0.00011219,0.00013681,-0.00015531,0.00020764,-0.00048798,0.00030 304,0.00039151,0.00045762,-0.00252938,0.01072565,-0.00520998,-0.013205 62,-0.00156353,-0.00214752,-0.00167919,-0.00046394,-0.00046184,-0.0009 0281,-0.00543560,-0.00226721,-0.00055835,-0.01039034,0.00998640,0.0261 2327,-0.13570638,0.04083356,0.12016380,0.14141558,0.00014983,0.0003420 6,-0.00034086,0.00088581,-0.00032228,0.00091102,0.00163910,-0.00208298 ,-0.00021002,0.00751741,-0.00049723,-0.01110235,-0.00263145,0.00475698 ,-0.00363518,-0.00016946,-0.00039178,0.00003455,-0.00179205,0.00547307 ,-0.00224042,-0.00239625,0.00485935,0.00389811,0.03853538,-0.06477530, -0.07348358,-0.04173018,0.05659212,-0.00009587,-0.00020604,-0.00002981 ,-0.00061075,-0.00022401,0.00001588,0.00218866,0.00275806,-0.00274344, 0.01192422,-0.00717427,-0.01604554,-0.00313044,-0.00323493,-0.00014873 ,-0.00068348,0.00010387,0.00017801,0.00003921,-0.00186400,0.00229282,- 0.00147462,-0.00007385,0.00375823,0.11889540,-0.07386791,-0.24013600,- 0.12777621,0.08266013,0.25244746,-0.00006207,-0.00021830,0.00021575,-0 .00080835,0.00030868,-0.00014797,0.00094990,-0.00049335,-0.00153295,-0 .00519537,-0.00114219,0.00206591,-0.00103761,0.00036003,0.00103104,-0. 00124163,0.00033129,0.00294640,0.01197732,0.00826234,0.01389449,-0.123 91625,-0.06226369,-0.10181692,-0.01084362,-0.01401029,-0.02587299,0.00 098396,0.00075393,0.00000388,0.12792080,0.00003889,-0.00001749,0.00001 961,-0.00030509,-0.00005410,0.00000954,0.00008803,0.00058605,-0.000336 38,-0.00115070,0.00547554,-0.00224202,0.00020908,-0.00006671,0.0005669 3,0.00083605,0.00523132,-0.00322974,-0.00530491,-0.00270703,-0.0060930 5,-0.06238874,-0.09130019,-0.10415522,-0.00015742,0.00003787,-0.002091 15,0.00055143,-0.00297254,0.00165612,0.06739234,0.08919335,-0.00003033 ,-0.00005766,0.00003933,0.00001986,0.00003882,-0.00009254,0.00047738,- 0.00012981,0.00022839,0.00106121,-0.00187457,0.00251962,0.00095268,0.0 0027880,-0.00023628,0.00403998,-0.00322599,-0.00113782,-0.01447696,-0. 00987910,-0.01523570,-0.10158199,-0.10458763,-0.21935911,0.00209183,0. 00195447,0.00449111,-0.00060396,0.00173244,-0.00003751,0.10911861,0.11 425573,0.22938803,-0.00000647,-0.00006846,0.00004455,-0.00017772,0.000 07114,-0.00010976,0.00029688,0.00011482,0.00000136,0.00056471,0.000168 30,-0.00003282,0.00154937,-0.00178251,-0.00178715,-0.01105259,-0.00059 395,0.00259490,-0.33583345,-0.03537290,0.01518674,-0.01137698,-0.00285 885,-0.00173854,0.00040981,0.00072475,0.00343997,-0.00065770,-0.000163 63,-0.00017397,0.00078601,0.00060371,-0.00007630,0.35580563,0.00003949 ,0.00001454,-0.00002575,0.00014111,0.00005609,0.00011000,0.00020636,-0 .00068293,0.00021289,0.00010828,-0.00100302,-0.00030930,-0.00122220,0. 00501874,-0.00514760,-0.01439747,0.00106672,0.00147934,-0.03510266,-0. 04520448,-0.00801234,0.01070304,0.00468444,0.00033014,0.00011557,0.004 97259,-0.00424274,0.00058027,0.00013553,0.00003894,0.00027260,-0.00280 895,0.00186904,0.03894555,0.03662158,-0.00001423,-0.00000419,-0.000047 41,-0.00000179,-0.00006669,0.00002276,-0.00006593,0.00049756,-0.000215 47,-0.00034290,-0.00007922,-0.00095143,-0.00076496,-0.00499525,-0.0019 9089,-0.02494090,-0.00231641,0.00482119,0.01537079,-0.00801122,-0.0566 3859,0.02594521,0.00419152,0.00418540,0.00251115,-0.00442179,-0.003009 21,0.00132229,0.00018915,0.00008059,-0.00072049,0.00178902,0.00012914, -0.01682835,0.01140288,0.05332638,-0.00006287,-0.00015452,0.00030742,- 0.00052099,0.00003742,-0.00053529,0.00130600,0.00096443,0.00143421,-0. 00588840,-0.00174444,-0.00068849,-0.01196031,0.01171990,0.02640496,-0. 13173595,0.04311179,0.11315264,0.01243774,-0.00528334,-0.01343004,-0.0 0090495,-0.00217645,-0.00225128,-0.00082896,-0.00050211,-0.00108631,0. 00008683,0.00010984,0.00003923,0.00050506,-0.00032608,-0.00072517,0.00 079938,0.00069573,0.00006331,0.13597917,0.00002524,0.00005749,-0.00012 467,0.00013299,-0.00017174,0.00010224,-0.00042887,0.00051757,-0.000041 47,-0.00120837,0.00422653,-0.00115971,-0.00281706,0.00278841,0.0012168 8,0.04281664,-0.06653513,-0.08344821,0.00900911,-0.00284683,-0.0099653 4,-0.00267431,0.00436416,-0.00398200,-0.00087796,-0.00059955,0.0000864 1,0.00018463,-0.00062602,0.00028427,0.00042496,0.00027981,-0.00080916, 0.00044928,-0.00279818,0.00202555,-0.04616931,0.06286315,0.00000957,0. 00003224,-0.00013677,0.00027721,-0.00005564,0.00021330,-0.00077300,-0. 00018503,-0.00006139,0.00043263,-0.00138263,0.00238291,-0.00281749,-0. 00254694,-0.00152741,0.11298438,-0.08306289,-0.22296073,0.01451623,-0. 00668163,-0.01584967,-0.00360360,-0.00414599,-0.00038512,-0.00051430,0 .00025409,0.00006339,0.00006361,0.00032705,-0.00016367,0.00080889,-0.0 0051197,-0.00077460,-0.00044810,0.00198639,0.00009365,-0.12200659,0.09 279852,0.23655880,-0.00122762,0.00218249,-0.00369368,0.00327596,-0.000 28689,0.00337356,-0.00699100,0.00159409,-0.00356254,0.02224517,0.00813 388,0.01425053,-0.16131274,-0.03890302,-0.04555719,-0.02942238,-0.0281 9846,-0.04417397,-0.00362650,0.00363950,0.01024641,0.00380371,-0.00177 365,-0.00511594,-0.00927478,-0.00053676,0.00154769,0.00068975,0.000342 79,0.00090402,0.00031173,-0.00006633,-0.00025546,-0.00101553,-0.000894 99,-0.00159427,0.00274548,0.00047269,-0.00050292,0.42587263,0.00194222 ,-0.00156515,0.00106999,0.00195179,0.00055977,0.00100512,-0.00409872,- 0.00356282,0.00158211,-0.00655791,-0.00807478,-0.02112250,-0.06625003, -0.09926989,-0.09291609,-0.01099629,-0.00063482,-0.01367547,-0.0003366 4,0.00690737,-0.00147808,-0.00080132,-0.00208891,-0.00129868,0.0009630 1,0.00451163,-0.00150723,-0.00041399,-0.00002469,-0.00060734,0.0000181 2,-0.00065907,0.00031731,-0.00027724,-0.00014815,-0.00028123,0.0013153 9,-0.00180502,0.00304356,-0.02690405,0.16722527,0.00129355,0.00121376, -0.00550483,0.00490467,-0.00322796,0.00520402,-0.01290854,0.00296002,- 0.00278453,-0.01385320,-0.02721194,-0.03994567,-0.09572569,-0.09560001 ,-0.19413938,-0.01031804,-0.00948021,-0.00512855,0.00247106,-0.0029704 7,0.00091297,-0.00405106,-0.00125615,-0.00198391,0.00610999,0.00008020 ,0.00169372,-0.00078223,-0.00070744,-0.00101948,-0.00025524,0.00029861 ,-0.00004069,-0.00026232,0.00001224,-0.00012570,0.00068700,0.00334048, 0.00229530,-0.10815277,0.24374302,0.47108961,-0.00023298,-0.00023938,0 .00032932,0.00002100,0.00048290,-0.00008836,-0.00011759,-0.00008597,-0 .00071538,-0.00139803,-0.00253595,-0.00359654,0.01318148,-0.01018799,- 0.02025502,0.00189283,-0.00222794,-0.00506171,-0.00073622,0.00015502,0 .00024025,-0.00019536,-0.00007063,0.00005492,0.00068366,0.00008842,-0. 00007771,-0.00006935,-0.00001994,-0.00015994,-0.00006754,0.00005213,0. 00014056,0.00001234,0.00000418,-0.00001767,-0.00119368,0.00037980,0.00 139169,-0.24702383,0.10741697,0.22711146,0.23535779,0.00042470,-0.0001 5847,-0.00037969,-0.00009423,-0.00021791,0.00076913,0.00027418,-0.0000 1712,-0.00032194,-0.00364054,0.00070771,-0.00200206,0.01545080,-0.0109 7857,-0.01726513,0.00150139,0.00043038,0.00223420,0.00021741,-0.000627 44,-0.00032662,-0.00023933,0.00022312,0.00034674,0.00096598,0.00131347 ,-0.00092949,-0.00015531,-0.00025041,-0.00008371,-0.00003207,-0.000048 93,0.00010570,0.00012285,0.00006391,0.00013508,-0.00119784,0.00032627, 0.00007050,0.07958027,-0.05979749,-0.11110338,-0.09323893,0.06941411,- 0.00043496,-0.00008840,0.00039365,-0.00034005,0.00053315,-0.00050075,0 .00048622,-0.00013214,0.00013803,-0.00508857,-0.00282190,-0.00196275,0 .02398781,-0.01290660,-0.03069145,0.00210018,0.00303793,0.00419594,0.0 0022883,-0.00019899,-0.00136766,-0.00052908,0.00029339,0.00091267,0.00 215193,-0.00074951,-0.00030681,-0.00032534,-0.00005365,-0.00029011,-0. 00006793,0.00005329,0.00005630,0.00018449,0.00011462,0.00018685,-0.001 43426,-0.00041773,0.00028141,0.17888058,-0.11514186,-0.23325065,-0.199 61263,0.12860841,0.26186420,-0.00143600,-0.00039902,-0.00274982,0.0315 1217,0.01706568,-0.02522609,-0.20145246,-0.12675375,0.20547246,-0.0243 8692,-0.02295748,0.03989326,-0.00585327,-0.00611974,-0.00835534,-0.000 67351,0.00190416,0.00029317,-0.00092702,-0.00029951,0.00014872,-0.0002 0452,0.00143513,0.00006814,-0.00003636,-0.00001163,0.00413266,-0.00031 430,-0.00089348,-0.00002217,-0.00031475,-0.00007131,-0.00017188,-0.000 11985,-0.00018527,0.00007580,-0.00077604,0.00027326,0.00018117,0.00292 635,0.00154972,0.00427305,0.00001139,-0.00021355,-0.00038093,0.2015117 2,0.00167109,0.00900577,0.00030915,0.01154083,-0.01608923,0.05053597,- 0.12872209,-0.22298496,0.25062546,-0.01630295,0.01251966,0.02073971,-0 .00272343,-0.00235626,-0.00266617,-0.00076499,0.00055471,0.00149480,0. 00032178,0.00017469,0.00025817,0.00015341,-0.00018692,0.00022029,0.002 43850,0.00054866,0.00069443,0.00026404,-0.00006128,-0.00016225,-0.0000 2004,-0.00017088,0.00001378,-0.00006877,0.00002627,-0.00003354,-0.0004 7844,-0.00007289,0.00005551,-0.00026953,0.00117120,-0.00051009,-0.0000 6446,-0.00028083,0.00012632,0.13370519,0.22185235,-0.00705910,-0.00479 192,0.00587223,-0.01151313,0.05434345,-0.07503210,0.20514219,0.2518983 7,-0.49712766,0.02756909,0.01730711,-0.00737583,-0.00047525,0.00074491 ,0.00359749,-0.00008659,-0.00069992,0.00036606,-0.00032846,0.00066553, 0.00087992,0.00242246,-0.00042185,0.00116791,-0.00285490,-0.00222127,- 0.00656604,0.00044131,0.00188322,0.00176869,0.00041619,-0.00001591,0.0 0007102,-0.00002169,0.00019004,0.00008164,0.00021117,0.00005837,-0.000 08961,-0.00005037,-0.00089608,-0.00024685,-0.00003128,0.00030230,-0.00 000010,-0.21560250,-0.32466077,0.57800531,-0.14837709,-0.10834532,-0.0 6412952,-0.00463793,-0.01007950,0.00461823,-0.00112385,0.00210487,-0.0 0241152,0.00023658,0.00041274,-0.00071781,-0.00043004,0.00056131,0.000 18637,0.00007179,0.00011601,-0.00002924,-0.00002243,-0.00004395,-0.000 08267,-0.00008696,0.00006834,-0.00000301,0.00002776,0.00017890,-0.0003 1855,0.00001445,-0.00009724,0.00009469,0.00003100,0.00000175,0.0000151 6,0.00001372,-0.00001550,0.00000626,0.00002580,-0.00000393,-0.00000898 ,-0.00024061,-0.00015837,-0.00037862,0.00002474,-0.00002496,0.00006478 ,0.00020601,-0.00009472,0.00057814,0.15736437,-0.10526022,-0.17303066, -0.07428547,-0.01256549,-0.02281346,0.00613751,-0.00618870,0.00215359, -0.00553922,0.00017581,0.00017544,0.00018171,0.00013795,-0.00057366,-0 .00062497,0.00034461,0.00012231,-0.00006794,-0.00001691,-0.00011635,-0 .00010060,-0.00006854,0.00006949,0.00019514,0.00053497,0.00045141,0.00 022163,-0.00004818,-0.00006528,-0.00000316,0.00000833,-0.00000979,-0.0 0000630,-0.00000730,0.00000365,-0.00000458,0.00001216,-0.00000718,0.00 002168,0.00038354,0.00010900,0.00052464,0.00001054,-0.00000383,-0.0000 6536,0.00078238,-0.00079191,0.00218859,0.12386972,0.19016663,-0.069338 92,-0.07959122,-0.10010159,0.01868004,0.02755659,0.00429268,0.00329609 ,-0.00009835,0.00472106,-0.00042038,0.00041459,-0.00058934,-0.00049745 ,-0.00023029,-0.00041866,0.00040160,0.00024383,0.00010116,-0.00001421, -0.00008737,-0.00021021,-0.00024033,0.00000440,0.00006452,-0.00005610, 0.00014845,-0.00009481,0.00000421,0.00002292,-0.00002247,-0.00001540,- 0.00001035,0.00000536,0.00000884,-0.00001123,0.00000522,-0.00002278,-0 .00000862,0.00000290,0.00043436,-0.00020797,0.00042979,-0.00005782,-0. 00001917,-0.00002010,-0.00020206,0.00000991,-0.00146573,0.06907516,0.0 7393732,0.10353101,-0.25779583,0.10211248,-0.07415130,0.01339725,-0.00 786784,0.00605688,-0.00013759,-0.00186753,0.00132465,-0.00023182,0.000 45886,-0.00013250,0.00032201,0.00015062,0.00015740,0.00008712,-0.00001 071,-0.00006239,-0.00000658,-0.00005632,-0.00008656,-0.00014381,0.0000 2541,0.00009889,0.00031626,0.00022537,0.00016507,-0.00001858,-0.000030 10,-0.00001166,-0.00000593,-0.00001079,-0.00001214,-0.00002216,0.00000 007,-0.00001035,0.00000295,0.00000052,0.00001708,-0.00035110,0.0002254 5,-0.00034853,-0.00006331,-0.00005095,-0.00008568,0.00019800,-0.000094 45,0.00085231,-0.01445305,0.00847589,-0.00405147,0.26923155,0.09492026 ,-0.09569984,0.02767379,0.01803398,-0.01708705,0.02006024,-0.00347936, -0.00142112,-0.00283687,-0.00011372,0.00048707,-0.00013494,-0.00038559 ,-0.00022480,-0.00056347,0.00022017,0.00008375,0.00000446,0.00000280,- 0.00006835,-0.00009888,-0.00005562,0.00005576,0.00012360,0.00029300,0. 00019218,-0.00000272,-0.00003594,-0.00004712,0.00001504,0.00002483,0.0 0000195,0.00000716,0.00001306,0.00000175,0.00000147,0.00001668,-0.0000 0214,0.00000582,0.00054949,-0.00045626,0.00030382,0.00008773,0.0000065 8,0.00007991,0.00024316,-0.00067016,0.00243545,-0.01946304,0.01279570, -0.00703583,-0.10564477,0.10697679,-0.06537275,0.02700692,-0.07167214, -0.02109760,0.02009254,-0.01949976,0.00331266,0.00216282,0.00132409,-0 .00042737,0.00004063,-0.00027517,-0.00081311,-0.00062947,-0.00143527,0 .00015010,0.00013506,0.00011896,-0.00007418,-0.00008357,-0.00009752,-0 .00005512,0.00005927,0.00007066,-0.00006067,-0.00000112,0.00033387,0.0 0003727,0.00004480,0.00001654,-0.00003765,0.00000792,-0.00000969,-0.00 000040,0.00000195,0.00001386,-0.00004699,0.00001575,0.00002635,0.00110 769,-0.00058677,0.00099396,0.00006753,0.00000454,0.00005042,-0.0004525 4,0.00074356,-0.00214737,-0.01191189,0.00515978,-0.00299430,0.07487315 ,-0.04468671,0.08402828,-0.10746290,0.05888374,0.08859072,-0.00172819, -0.00200698,0.01038969,-0.00108203,0.00086156,-0.00148677,0.00022684,0 .00037090,0.00046613,-0.00116921,0.00014581,-0.00167055,0.00010890,-0. 00002646,0.00012703,-0.00004052,0.00002414,0.00000781,0.00017253,0.000 04224,0.00009633,-0.00004234,-0.00006503,-0.00017389,-0.00000783,-0.00 001031,0.00004977,0.00002734,0.00000795,0.00001691,0.00002461,0.000005 84,0.00000705,-0.00001625,0.00001069,-0.00000748,-0.00138469,0.0014118 9,0.00018546,-0.00008734,0.00035014,0.00021459,0.00012937,-0.00049096, 0.00039043,0.01135574,-0.01058058,-0.01698337,-0.01032537,0.01477286,0 .02080187,0.11130136,0.06240570,-0.12184519,-0.10937967,-0.01164589,0. 00844577,0.02915776,-0.00506337,0.00358930,-0.00203460,0.00046189,-0.0 0024212,-0.00021770,0.00084630,0.00098211,0.00201015,-0.00032358,-0.00 012874,-0.00037212,0.00005962,-0.00004182,0.00008311,-0.00002203,-0.00 004665,-0.00012198,0.00010746,-0.00004808,-0.00011100,-0.00003664,-0.0 0004220,-0.00001496,0.00002245,0.00000978,-0.00000302,-0.00001985,-0.0 0002012,-0.00001812,0.00004918,0.00004126,-0.00002263,0.00095494,-0.00 239719,-0.00040915,-0.00000650,-0.00010455,-0.00027089,0.00094607,-0.0 0218800,0.00169038,0.01101290,-0.00863509,-0.01503760,0.00395878,-0.00 492468,-0.00948791,-0.06370743,0.12759621,0.08397543,-0.10133052,-0.19 837187,0.01061905,0.00344191,-0.02832038,0.00711022,-0.00393078,0.0032 3029,-0.00049983,0.00026837,-0.00036824,-0.00172883,-0.00095665,-0.002 62968,0.00023551,0.00019613,0.00034233,-0.00008574,-0.00007593,-0.0001 7401,-0.00000105,0.00002797,0.00014686,-0.00021247,-0.00012528,0.00021 645,0.00005959,0.00007010,0.00007855,-0.00003362,0.00002902,-0.0000043 4,0.00001855,0.00000050,0.00003201,-0.00007276,0.00002844,0.00003097,0 .00191426,-0.00104180,0.00155087,0.00033834,-0.00014542,0.00031091,-0. 00137509,0.00220576,-0.00175896,0.00535301,-0.00787041,-0.00723649,-0. 00459285,0.00464866,0.01115424,-0.10102173,0.10455995,0.22177049\\-0.0 0000157,0.00000057,-0.00000003,-0.00000132,-0.00000129,-0.00000117,0.0 0000268,-0.00000346,0.00000213,-0.00000085,-0.00000022,-0.00000282,0.0 0000009,0.00000136,-0.00000364,0.00000025,0.00000070,0.00000024,-0.000 00031,0.00000150,-0.00000018,0.00000030,-0.00000291,0.00000139,-0.0000 0022,-0.00000282,0.00000137,-0.00000056,-0.00000537,0.00000121,-0.0000 0060,-0.00000372,0.00000204,-0.00000013,0.00000092,0.00000022,0.000000 68,0.00000391,-0.00000177,0.00000052,-0.00000099,0.00000102,0.00000052 ,0.00000837,-0.00000558,0.00000086,-0.00000422,-0.00000230,0.00000082, 0.00000103,0.00000397,-0.00000019,0.00000190,0.00000312,-0.00000097,0. 00000474,0.00000078\\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 10 minutes 56.3 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 14:35:21 2018.