Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262015/Gau-50771.inp" -scrdir="/scratch/webmo-1704971/262015/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 50772. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; -------------------- C8H8O3 vanillin 8 C1 -------------------- 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 O 4 B14 5 A13 6 D12 0 H 15 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 1.44743 B2 1.35503 B3 1.4144 B4 1.38348 B5 1.39631 B6 1.39524 B7 1.39889 B8 1.08261 B9 1.08416 B10 1.46929 B11 1.21326 B12 1.10991 B13 1.08595 B14 1.37472 B15 0.96417 B16 1.08879 B17 1.09796 B18 1.09805 A1 122.92704 A2 127.20756 A3 119.43296 A4 121.66013 A5 118.9262 A6 118.44017 A7 117.12092 A8 120.01332 A9 120.46671 A10 125.11534 A11 114.52143 A12 118.33709 A13 121.22129 A14 108.72138 A15 104.64762 A16 111.30317 A17 111.53939 D1 -12.85597 D2 -178.3795 D3 0.78028 D4 -0.40571 D5 -0.57831 D6 -179.78438 D7 179.93478 D8 -179.59817 D9 179.36084 D10 -0.27845 D11 -179.38671 D12 -178.82762 D13 -0.30881 D14 -171.88964 D15 -53.92653 D16 69.36291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4474 estimate D2E/DX2 ! ! R2 R(1,17) 1.0888 estimate D2E/DX2 ! ! R3 R(1,18) 1.098 estimate D2E/DX2 ! ! R4 R(1,19) 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.355 estimate D2E/DX2 ! ! R6 R(3,4) 1.4144 estimate D2E/DX2 ! ! R7 R(3,8) 1.3989 estimate D2E/DX2 ! ! R8 R(4,5) 1.3835 estimate D2E/DX2 ! ! R9 R(4,15) 1.3747 estimate D2E/DX2 ! ! R10 R(5,6) 1.3963 estimate D2E/DX2 ! ! R11 R(5,14) 1.0859 estimate D2E/DX2 ! ! R12 R(6,7) 1.3952 estimate D2E/DX2 ! ! R13 R(6,11) 1.4693 estimate D2E/DX2 ! ! R14 R(7,8) 1.3825 estimate D2E/DX2 ! ! R15 R(7,10) 1.0842 estimate D2E/DX2 ! ! R16 R(8,9) 1.0826 estimate D2E/DX2 ! ! R17 R(11,12) 1.2133 estimate D2E/DX2 ! ! R18 R(11,13) 1.1099 estimate D2E/DX2 ! ! R19 R(15,16) 0.9642 estimate D2E/DX2 ! ! A1 A(2,1,17) 104.6476 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.3032 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.5394 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.3171 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.8758 estimate D2E/DX2 ! ! A6 A(18,1,19) 110.0153 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.927 estimate D2E/DX2 ! ! A8 A(2,3,4) 127.2076 estimate D2E/DX2 ! ! A9 A(2,3,8) 114.3198 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.4402 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.433 estimate D2E/DX2 ! ! A12 A(3,4,15) 119.3446 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.2213 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.6601 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.9949 estimate D2E/DX2 ! ! A16 A(6,5,14) 118.3371 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.9262 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.6046 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.4667 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.9357 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0133 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0509 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.6005 estimate D2E/DX2 ! ! A24 A(3,8,9) 117.1209 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.2783 estimate D2E/DX2 ! ! A26 A(6,11,12) 125.1153 estimate D2E/DX2 ! ! A27 A(6,11,13) 114.5214 estimate D2E/DX2 ! ! A28 A(12,11,13) 120.3623 estimate D2E/DX2 ! ! A29 A(4,15,16) 108.7214 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -171.8896 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -53.9265 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 69.3629 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -12.856 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 169.2657 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -178.3795 estimate D2E/DX2 ! ! D7 D(2,3,4,15) 1.2358 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.5783 estimate D2E/DX2 ! ! D9 D(8,3,4,15) 179.037 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 178.0985 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -1.706 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0202 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.7844 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.7803 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 179.7447 estimate D2E/DX2 ! ! D16 D(15,4,5,6) -178.8276 estimate D2E/DX2 ! ! D17 D(15,4,5,14) 0.1368 estimate D2E/DX2 ! ! D18 D(3,4,15,16) -179.917 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -0.3088 estimate D2E/DX2 ! ! D20 D(4,5,6,7) -0.4057 estimate D2E/DX2 ! ! D21 D(4,5,6,11) 179.0258 estimate D2E/DX2 ! ! D22 D(14,5,6,7) -179.3867 estimate D2E/DX2 ! ! D23 D(14,5,6,11) 0.0448 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -0.1659 estimate D2E/DX2 ! ! D25 D(5,6,7,10) 179.9348 estimate D2E/DX2 ! ! D26 D(11,6,7,8) -179.5982 estimate D2E/DX2 ! ! D27 D(11,6,7,10) 0.5025 estimate D2E/DX2 ! ! D28 D(5,6,11,12) -0.0619 estimate D2E/DX2 ! ! D29 D(5,6,11,13) -179.7012 estimate D2E/DX2 ! ! D30 D(7,6,11,12) 179.3608 estimate D2E/DX2 ! ! D31 D(7,6,11,13) -0.2785 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.3539 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -179.8497 estimate D2E/DX2 ! ! D34 D(10,7,8,3) -179.7468 estimate D2E/DX2 ! ! D35 D(10,7,8,9) 0.0497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of 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 1.447430 3 6 0 1.137363 0.000000 2.183985 4 6 0 2.452244 -0.250647 1.727059 5 6 0 3.499347 -0.242290 2.631236 6 6 0 3.290918 -0.007841 3.991847 7 6 0 1.993003 0.231725 4.444298 8 6 0 0.940130 0.237429 3.548402 9 1 0 -0.075076 0.423258 3.875313 10 1 0 1.810894 0.414808 5.497258 11 6 0 4.417352 -0.025283 4.935065 12 8 0 5.574416 -0.235191 4.636508 13 1 0 4.136731 0.168173 5.991349 14 1 0 4.511955 -0.437682 2.291047 15 8 0 2.664684 -0.506030 0.393080 16 1 0 3.606869 -0.655083 0.252744 17 1 0 -1.042869 0.148614 -0.275327 18 1 0 0.602330 0.826805 -0.398893 19 1 0 0.359977 -0.955825 -0.403137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447430 0.000000 3 C 2.462394 1.355030 0.000000 4 C 3.009827 2.480830 1.414397 0.000000 5 C 4.384922 3.702098 2.416135 1.383485 0.000000 6 C 5.173494 4.159839 2.811801 2.427260 1.396306 7 C 4.876222 3.606519 2.427928 2.797673 2.404362 8 C 3.678501 2.313936 1.398895 2.417022 2.760600 9 H 3.899081 2.465644 2.123617 3.384744 3.842810 10 H 5.802693 4.455615 3.406389 3.881825 3.390684 11 C 6.623330 5.628253 4.281052 3.768785 2.489469 12 O 7.254422 6.426480 5.075197 4.267680 2.885667 13 H 7.282657 6.147197 4.849795 4.604028 3.444575 14 H 5.079193 4.610965 3.404541 2.143706 1.085947 15 O 2.740642 2.910027 2.407512 1.374718 2.403240 16 H 3.674578 3.855634 3.202700 1.915811 2.416440 17 H 1.088791 2.019295 3.289941 4.047811 5.406721 18 H 1.097963 2.110762 2.764258 3.017077 4.326356 19 H 1.098046 2.113713 2.865507 3.067995 4.424048 6 7 8 9 10 6 C 0.000000 7 C 1.395238 0.000000 8 C 2.404788 1.382463 0.000000 9 H 3.395489 2.153458 1.082612 0.000000 10 H 2.152991 1.084162 2.141900 2.487501 0.000000 11 C 1.469292 2.486840 3.752722 4.637475 2.702474 12 O 2.383619 3.616832 4.783717 5.738444 3.915034 13 H 2.178162 2.644423 4.023810 4.720381 2.390496 14 H 2.137385 3.380786 3.846381 4.928689 4.278114 15 O 3.686662 4.172266 3.671903 4.527229 5.256380 16 H 3.807839 4.578223 4.332371 5.276604 5.645806 17 H 6.083991 5.612333 4.308256 4.270815 6.444963 18 H 5.215720 5.073913 4.005322 4.346328 6.032824 19 H 5.367026 5.251160 4.168344 4.516224 6.228841 11 12 13 14 15 11 C 0.000000 12 O 1.213258 0.000000 13 H 1.109914 2.016243 0.000000 14 H 2.677658 2.582830 3.768300 0.000000 15 O 4.892095 5.152337 5.827700 2.649408 0.000000 16 H 4.793502 4.823374 5.821520 2.240787 0.964171 17 H 7.549333 8.249962 8.130182 6.147039 3.823777 18 H 6.612984 7.155749 7.332188 4.911199 2.580111 19 H 6.769387 7.287504 7.511105 4.976547 2.479506 16 17 18 19 16 H 0.000000 17 H 4.748142 0.000000 18 H 3.412899 1.783785 0.000000 19 H 3.326099 1.789999 1.799033 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 3.495783 -0.206301 0.115258 2 8 0 2.478146 0.802894 -0.087211 3 6 0 1.151496 0.533085 -0.029691 4 6 0 0.537181 -0.740933 -0.025815 5 6 0 -0.843116 -0.830043 0.003706 6 6 0 -1.651007 0.308764 0.013733 7 6 0 -1.045634 1.565774 0.002018 8 6 0 0.332973 1.667426 -0.015695 9 1 0 0.825456 2.631512 -0.022608 10 1 0 -1.656050 2.461742 0.008454 11 6 0 -3.115220 0.187109 0.023708 12 8 0 -3.728566 -0.859697 0.023079 13 1 0 -3.657897 1.155306 0.025938 14 1 0 -1.324436 -1.803496 0.002737 15 8 0 1.323452 -1.868093 -0.059518 16 1 0 0.751798 -2.644491 -0.052969 17 1 0 4.431272 0.349541 0.152210 18 1 0 3.349617 -0.734978 1.066394 19 1 0 3.521240 -0.925255 -0.714297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6704111 0.6723842 0.5395005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2407463964 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= 345 RedAO= T EigKep= 1.33D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.481003671 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0039 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17531 -19.17216 -19.11707 -10.25968 -10.25759 Alpha occ. eigenvalues -- -10.25726 -10.23278 -10.19309 -10.19236 -10.18925 Alpha occ. eigenvalues -- -10.18723 -1.09232 -1.07330 -1.04621 -0.87681 Alpha occ. eigenvalues -- -0.78734 -0.76686 -0.71967 -0.66852 -0.63078 Alpha occ. eigenvalues -- -0.58789 -0.56793 -0.53991 -0.50964 -0.48612 Alpha occ. eigenvalues -- -0.48250 -0.45239 -0.44954 -0.44467 -0.43152 Alpha occ. eigenvalues -- -0.42175 -0.40294 -0.40133 -0.37880 -0.37657 Alpha occ. eigenvalues -- -0.34569 -0.33271 -0.26275 -0.26231 -0.23501 Alpha virt. eigenvalues -- -0.06998 -0.02131 -0.01275 0.00761 0.01165 Alpha virt. eigenvalues -- 0.02395 0.02456 0.03288 0.04090 0.04197 Alpha virt. eigenvalues -- 0.04890 0.06100 0.06490 0.07837 0.08445 Alpha virt. eigenvalues -- 0.09325 0.09649 0.10378 0.11660 0.12007 Alpha virt. eigenvalues -- 0.12758 0.13093 0.13565 0.14033 0.14446 Alpha virt. eigenvalues -- 0.14859 0.15631 0.16124 0.16399 0.17215 Alpha virt. eigenvalues -- 0.17884 0.18649 0.18984 0.19396 0.19829 Alpha virt. eigenvalues -- 0.20180 0.20876 0.21874 0.22246 0.22692 Alpha virt. eigenvalues -- 0.24206 0.24396 0.24883 0.25251 0.26144 Alpha virt. eigenvalues -- 0.26716 0.27188 0.27697 0.28127 0.29511 Alpha virt. eigenvalues -- 0.30307 0.31104 0.31216 0.32085 0.32323 Alpha virt. eigenvalues -- 0.33543 0.34282 0.35877 0.36301 0.37055 Alpha virt. eigenvalues -- 0.38171 0.38772 0.41045 0.41466 0.43408 Alpha virt. eigenvalues -- 0.46619 0.47728 0.48452 0.49577 0.50048 Alpha virt. eigenvalues -- 0.51157 0.52181 0.52546 0.53290 0.54200 Alpha virt. eigenvalues -- 0.55582 0.56082 0.57333 0.57586 0.57822 Alpha virt. eigenvalues -- 0.59130 0.60441 0.60593 0.60885 0.63169 Alpha virt. eigenvalues -- 0.65224 0.65380 0.66210 0.68089 0.68757 Alpha virt. eigenvalues -- 0.69137 0.70029 0.70685 0.72192 0.73580 Alpha virt. eigenvalues -- 0.74439 0.76424 0.76990 0.77557 0.78487 Alpha virt. eigenvalues -- 0.79311 0.80810 0.81348 0.82096 0.83278 Alpha virt. eigenvalues -- 0.85166 0.86906 0.87939 0.89118 0.91200 Alpha virt. eigenvalues -- 0.91767 0.92456 0.95037 0.98049 0.99157 Alpha virt. eigenvalues -- 0.99913 1.01252 1.03656 1.05980 1.07061 Alpha virt. eigenvalues -- 1.08058 1.08535 1.10366 1.10847 1.13240 Alpha virt. eigenvalues -- 1.14684 1.15223 1.17484 1.17923 1.18988 Alpha virt. eigenvalues -- 1.20717 1.21739 1.22424 1.25048 1.27024 Alpha virt. eigenvalues -- 1.28299 1.30292 1.31839 1.32650 1.33302 Alpha virt. eigenvalues -- 1.34896 1.35403 1.36641 1.38508 1.43454 Alpha virt. eigenvalues -- 1.44220 1.46205 1.47449 1.50889 1.53286 Alpha virt. eigenvalues -- 1.55343 1.56777 1.58680 1.61669 1.64757 Alpha virt. eigenvalues -- 1.65576 1.66637 1.67712 1.71783 1.72936 Alpha virt. eigenvalues -- 1.74018 1.78250 1.78401 1.80267 1.81923 Alpha virt. eigenvalues -- 1.85120 1.85898 1.87976 1.90418 1.96459 Alpha virt. eigenvalues -- 1.97953 1.98757 2.01105 2.06961 2.09167 Alpha virt. eigenvalues -- 2.11028 2.11379 2.15556 2.16827 2.19404 Alpha virt. eigenvalues -- 2.21568 2.24750 2.28901 2.30342 2.34162 Alpha virt. eigenvalues -- 2.36584 2.36993 2.40224 2.49020 2.50849 Alpha virt. eigenvalues -- 2.55031 2.56129 2.60066 2.61852 2.64592 Alpha virt. eigenvalues -- 2.66222 2.66890 2.70589 2.71085 2.72950 Alpha virt. eigenvalues -- 2.75584 2.77212 2.82662 2.84806 2.86002 Alpha virt. eigenvalues -- 2.87080 2.89817 2.91073 2.91607 2.96996 Alpha virt. eigenvalues -- 3.02264 3.06051 3.07926 3.08600 3.10390 Alpha virt. eigenvalues -- 3.11606 3.14812 3.16792 3.17229 3.21962 Alpha virt. eigenvalues -- 3.25048 3.26684 3.30335 3.30765 3.32358 Alpha virt. eigenvalues -- 3.34154 3.35606 3.38177 3.39103 3.40815 Alpha virt. eigenvalues -- 3.41331 3.44681 3.46145 3.46642 3.49402 Alpha virt. eigenvalues -- 3.50364 3.52303 3.55335 3.57231 3.58762 Alpha virt. eigenvalues -- 3.60166 3.60586 3.61313 3.61994 3.63334 Alpha virt. eigenvalues -- 3.69079 3.72135 3.74353 3.76964 3.77731 Alpha virt. eigenvalues -- 3.80832 3.83926 3.91865 3.94719 3.97487 Alpha virt. eigenvalues -- 3.98320 3.98671 4.02449 4.04526 4.08943 Alpha virt. eigenvalues -- 4.15493 4.16128 4.18527 4.25394 4.44136 Alpha virt. eigenvalues -- 4.48697 4.67335 4.76514 4.86961 4.99316 Alpha virt. eigenvalues -- 5.03979 5.04886 5.22993 5.26202 5.46848 Alpha virt. eigenvalues -- 5.60284 5.86209 5.96867 6.05072 6.79655 Alpha virt. eigenvalues -- 6.83122 6.86777 6.90731 6.97614 7.01769 Alpha virt. eigenvalues -- 7.01907 7.05738 7.06531 7.22214 7.25110 Alpha virt. eigenvalues -- 7.29680 7.33915 7.45111 7.53216 23.69401 Alpha virt. eigenvalues -- 23.95937 23.96897 24.03714 24.06972 24.14833 Alpha virt. eigenvalues -- 24.18088 24.19583 49.97666 50.00103 50.04713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906151 0.190134 0.002323 -0.109983 -0.122779 -0.007852 2 O 0.190134 8.440127 0.439718 0.195597 -0.035310 -0.051073 3 C 0.002323 0.439718 7.215773 -0.444655 -0.393608 -0.884990 4 C -0.109983 0.195597 -0.444655 12.055370 -5.345666 0.407841 5 C -0.122779 -0.035310 -0.393608 -5.345666 13.392289 -0.345964 6 C -0.007852 -0.051073 -0.884990 0.407841 -0.345964 7.001732 7 C 0.064019 0.007199 0.502453 -0.058318 -1.203414 -0.057948 8 C 0.028063 -0.610841 -0.620898 -1.030853 -0.478458 0.163121 9 H -0.000065 0.005427 -0.044993 0.048213 -0.033584 0.014161 10 H 0.000057 -0.000681 0.028284 -0.005670 0.009818 -0.089123 11 C -0.007608 -0.006728 -0.031496 -0.345757 0.902200 -0.669487 12 O 0.000164 -0.000009 -0.007795 0.187257 -0.316540 0.039480 13 H 0.000065 0.000006 0.008916 0.027847 -0.091935 -0.204555 14 H 0.000856 0.000010 -0.030143 -0.194453 0.457195 0.080711 15 O -0.039287 0.003584 -0.293302 0.297394 0.065854 0.024251 16 H 0.005564 0.000044 0.081240 -0.001982 -0.066680 -0.009554 17 H 0.394641 -0.049028 0.014590 -0.013874 0.002457 -0.000329 18 H 0.418084 -0.030966 -0.017016 -0.014917 0.002255 0.001483 19 H 0.434200 -0.035238 -0.063373 0.079960 0.007426 0.002939 7 8 9 10 11 12 1 C 0.064019 0.028063 -0.000065 0.000057 -0.007608 0.000164 2 O 0.007199 -0.610841 0.005427 -0.000681 -0.006728 -0.000009 3 C 0.502453 -0.620898 -0.044993 0.028284 -0.031496 -0.007795 4 C -0.058318 -1.030853 0.048213 -0.005670 -0.345757 0.187257 5 C -1.203414 -0.478458 -0.033584 0.009818 0.902200 -0.316540 6 C -0.057948 0.163121 0.014161 -0.089123 -0.669487 0.039480 7 C 7.888464 -0.756682 -0.083552 0.409981 -0.381144 0.012888 8 C -0.756682 9.018074 0.437724 -0.018951 0.016114 0.029042 9 H -0.083552 0.437724 0.561459 -0.005885 0.003358 -0.000025 10 H 0.409981 -0.018951 -0.005885 0.574165 -0.002860 0.000373 11 C -0.381144 0.016114 0.003358 -0.002860 5.633114 0.377116 12 O 0.012888 0.029042 -0.000025 0.000373 0.377116 8.155911 13 H 0.118720 0.063821 0.000055 0.008459 0.402586 -0.068259 14 H 0.066415 -0.030725 0.000101 -0.000432 -0.016615 0.010867 15 O 0.001826 -0.028627 -0.000464 0.000190 -0.001679 -0.000265 16 H 0.009380 -0.016828 0.000050 -0.000014 -0.002853 0.000110 17 H 0.000140 0.014813 -0.000107 -0.000001 0.000075 0.000000 18 H -0.001077 0.028951 0.000128 -0.000000 0.000091 0.000001 19 H -0.001507 -0.042743 0.000077 -0.000002 -0.000341 -0.000000 13 14 15 16 17 18 1 C 0.000065 0.000856 -0.039287 0.005564 0.394641 0.418084 2 O 0.000006 0.000010 0.003584 0.000044 -0.049028 -0.030966 3 C 0.008916 -0.030143 -0.293302 0.081240 0.014590 -0.017016 4 C 0.027847 -0.194453 0.297394 -0.001982 -0.013874 -0.014917 5 C -0.091935 0.457195 0.065854 -0.066680 0.002457 0.002255 6 C -0.204555 0.080711 0.024251 -0.009554 -0.000329 0.001483 7 C 0.118720 0.066415 0.001826 0.009380 0.000140 -0.001077 8 C 0.063821 -0.030725 -0.028627 -0.016828 0.014813 0.028951 9 H 0.000055 0.000101 -0.000464 0.000050 -0.000107 0.000128 10 H 0.008459 -0.000432 0.000190 -0.000014 -0.000001 -0.000000 11 C 0.402586 -0.016615 -0.001679 -0.002853 0.000075 0.000091 12 O -0.068259 0.010867 -0.000265 0.000110 0.000000 0.000001 13 H 0.654363 0.000594 0.000012 0.000003 -0.000000 0.000000 14 H 0.000594 0.547927 -0.012310 0.011772 -0.000002 0.000021 15 O 0.000012 -0.012310 8.215133 0.250719 0.002804 -0.011295 16 H 0.000003 0.011772 0.250719 0.455023 -0.000058 0.000036 17 H -0.000000 -0.000002 0.002804 -0.000058 0.559826 -0.029709 18 H 0.000000 0.000021 -0.011295 0.000036 -0.029709 0.548924 19 H 0.000000 0.000048 -0.012261 0.000438 -0.031263 -0.038064 19 1 C 0.434200 2 O -0.035238 3 C -0.063373 4 C 0.079960 5 C 0.007426 6 C 0.002939 7 C -0.001507 8 C -0.042743 9 H 0.000077 10 H -0.000002 11 C -0.000341 12 O -0.000000 13 H 0.000000 14 H 0.000048 15 O -0.012261 16 H 0.000438 17 H -0.031263 18 H -0.038064 19 H 0.552930 Mulliken charges: 1 1 C -0.156747 2 O -0.461973 3 C 0.538972 4 C 0.266648 5 C -0.405556 6 C 0.585156 7 C -0.537842 8 C -0.164118 9 H 0.097922 10 H 0.092291 11 C 0.131916 12 O -0.420315 13 H 0.079303 14 H 0.108163 15 O -0.462278 16 H 0.283588 17 H 0.135025 18 H 0.143070 19 H 0.146773 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268121 2 O -0.461973 3 C 0.538972 4 C 0.266648 5 C -0.297392 6 C 0.585156 7 C -0.445550 8 C -0.066196 11 C 0.211219 12 O -0.420315 15 O -0.178690 Electronic spatial extent (au): = 1981.8148 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2963 Y= 0.1627 Z= 0.2213 Tot= 3.3077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0773 YY= -57.0150 ZZ= -66.1405 XY= -9.1680 XZ= 0.9212 YZ= 0.1974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9998 YY= 8.0626 ZZ= -1.0629 XY= -9.1680 XZ= 0.9212 YZ= 0.1974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.5047 YYY= -20.1223 ZZZ= -0.1527 XYY= 0.9903 XXY= 24.8083 XXZ= 2.1444 XZZ= 3.3407 YZZ= -5.4650 YYZ= -0.4760 XYZ= 0.1351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2063.2381 YYYY= -452.5697 ZZZZ= -78.3298 XXXY= -124.6578 XXXZ= 8.3966 YYYX= -5.7985 YYYZ= 1.3681 ZZZX= -0.2565 ZZZY= -0.1206 XXYY= -439.7546 XXZZ= -335.0143 YYZZ= -111.7767 XXYZ= 2.3816 YYXZ= -0.2401 ZZXY= 1.5429 N-N= 5.812407463964D+02 E-N=-2.414289897829D+03 KE= 5.333903267229D+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 0.003160587 -0.000045934 0.001268897 2 8 0.001087036 -0.000371461 -0.008704052 3 6 -0.000585684 -0.000777403 0.000730075 4 6 -0.000007283 0.000585323 -0.000491941 5 6 -0.000016209 -0.000453102 -0.000061749 6 6 -0.000160136 0.000071403 -0.000227445 7 6 0.000076131 0.000198490 0.000097388 8 6 0.000078490 0.000122982 -0.000216176 9 1 0.000009578 -0.000074892 0.000024991 10 1 0.000025419 0.000036381 -0.000007625 11 6 0.000057030 -0.000364987 0.000118791 12 8 -0.000051097 0.000258574 -0.000026529 13 1 0.000030399 0.000162579 -0.000039079 14 1 0.000012928 0.000138160 -0.000019984 15 8 -0.000304234 -0.000210781 0.000622206 16 1 0.000008979 -0.000047392 0.000000816 17 1 0.000246459 -0.000391397 0.001172646 18 1 -0.002153500 -0.004483831 0.002712877 19 1 -0.001514891 0.005647288 0.003045895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008704052 RMS 0.001722507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008199969 RMS 0.001352579 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01064 0.01172 0.01172 0.01841 0.02002 Eigenvalues --- 0.02026 0.02083 0.02096 0.02171 0.02205 Eigenvalues --- 0.02220 0.02241 0.02253 0.02287 0.09887 Eigenvalues --- 0.10656 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22368 0.23480 0.24597 0.24982 0.24999 Eigenvalues --- 0.24999 0.25000 0.32609 0.33899 0.33908 Eigenvalues --- 0.34953 0.35285 0.35496 0.35681 0.35825 Eigenvalues --- 0.38584 0.41195 0.42595 0.45207 0.46024 Eigenvalues --- 0.47174 0.48566 0.50081 0.53965 0.54586 Eigenvalues --- 0.98434 RFO step: Lambda=-5.60386283D-04 EMin= 1.06437133D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02940658 RMS(Int)= 0.00029136 Iteration 2 RMS(Cart)= 0.00048978 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73525 -0.00820 0.00000 -0.02122 -0.02122 2.71402 R2 2.05752 -0.00059 0.00000 -0.00167 -0.00167 2.05584 R3 2.07485 -0.00554 0.00000 -0.01632 -0.01632 2.05853 R4 2.07501 -0.00653 0.00000 -0.01923 -0.01923 2.05577 R5 2.56064 -0.00042 0.00000 -0.00078 -0.00078 2.55986 R6 2.67282 -0.00039 0.00000 -0.00096 -0.00095 2.67187 R7 2.64353 -0.00016 0.00000 -0.00038 -0.00037 2.64316 R8 2.61441 -0.00019 0.00000 -0.00041 -0.00041 2.61400 R9 2.59784 -0.00060 0.00000 -0.00120 -0.00120 2.59664 R10 2.63864 -0.00005 0.00000 -0.00007 -0.00008 2.63856 R11 2.05214 -0.00001 0.00000 -0.00002 -0.00002 2.05212 R12 2.63662 0.00001 0.00000 0.00007 0.00006 2.63668 R13 2.77656 0.00006 0.00000 0.00017 0.00017 2.77673 R14 2.61248 0.00006 0.00000 0.00014 0.00014 2.61262 R15 2.04877 -0.00001 0.00000 -0.00002 -0.00002 2.04875 R16 2.04584 -0.00001 0.00000 -0.00004 -0.00004 2.04580 R17 2.29273 -0.00009 0.00000 -0.00009 -0.00009 2.29264 R18 2.09743 -0.00002 0.00000 -0.00005 -0.00005 2.09738 R19 1.82202 0.00002 0.00000 0.00003 0.00003 1.82205 A1 1.82645 -0.00094 0.00000 -0.00457 -0.00458 1.82186 A2 1.94261 -0.00081 0.00000 -0.00540 -0.00542 1.93718 A3 1.94673 -0.00091 0.00000 -0.00669 -0.00672 1.94000 A4 1.90794 0.00152 0.00000 0.01153 0.01152 1.91946 A5 1.91770 0.00099 0.00000 0.00673 0.00671 1.92441 A6 1.92013 0.00018 0.00000 -0.00106 -0.00110 1.91903 A7 2.14548 0.00051 0.00000 0.00205 0.00205 2.14753 A8 2.22019 -0.00071 0.00000 -0.00259 -0.00266 2.21753 A9 1.99526 0.00061 0.00000 0.00270 0.00263 1.99789 A10 2.06717 0.00012 0.00000 0.00050 0.00047 2.06765 A11 2.08450 0.00014 0.00000 0.00041 0.00042 2.08492 A12 2.08296 -0.00027 0.00000 -0.00104 -0.00105 2.08191 A13 2.11571 0.00013 0.00000 0.00059 0.00058 2.11629 A14 2.12337 -0.00015 0.00000 -0.00066 -0.00067 2.12270 A15 2.09431 0.00008 0.00000 0.00040 0.00039 2.09470 A16 2.06537 0.00008 0.00000 0.00039 0.00038 2.06575 A17 2.07565 0.00008 0.00000 0.00048 0.00047 2.07612 A18 2.10495 -0.00002 0.00000 -0.00013 -0.00013 2.10482 A19 2.10254 -0.00006 0.00000 -0.00031 -0.00031 2.10223 A20 2.09327 -0.00008 0.00000 -0.00019 -0.00019 2.09308 A21 2.09463 0.00002 0.00000 -0.00003 -0.00003 2.09460 A22 2.09528 0.00006 0.00000 0.00022 0.00022 2.09550 A23 2.12233 -0.00011 0.00000 -0.00048 -0.00047 2.12186 A24 2.04415 0.00007 0.00000 0.00037 0.00035 2.04450 A25 2.11671 0.00003 0.00000 0.00013 0.00012 2.11682 A26 2.18367 -0.00002 0.00000 -0.00005 -0.00019 2.18348 A27 1.99878 0.00001 0.00000 0.00013 -0.00002 1.99876 A28 2.10072 0.00001 0.00000 0.00009 -0.00006 2.10066 A29 1.89755 0.00001 0.00000 0.00005 0.00005 1.89760 D1 -3.00004 -0.00025 0.00000 -0.00419 -0.00418 -3.00422 D2 -0.94120 0.00060 0.00000 0.00411 0.00409 -0.93711 D3 1.21061 -0.00041 0.00000 -0.00605 -0.00603 1.20458 D4 -0.22438 -0.00055 0.00000 -0.02240 -0.02240 -0.24678 D5 2.95424 -0.00097 0.00000 -0.04256 -0.04256 2.91168 D6 -3.11331 -0.00044 0.00000 -0.02086 -0.02083 -3.13414 D7 0.02157 -0.00056 0.00000 -0.02679 -0.02677 -0.00520 D8 -0.01009 0.00001 0.00000 0.00007 0.00007 -0.01002 D9 3.12479 -0.00011 0.00000 -0.00586 -0.00586 3.11892 D10 3.10841 0.00046 0.00000 0.02265 0.02268 3.13109 D11 -0.02978 0.00031 0.00000 0.01539 0.01542 -0.01436 D12 0.00035 0.00010 0.00000 0.00447 0.00446 0.00482 D13 -3.13783 -0.00006 0.00000 -0.00279 -0.00280 -3.14063 D14 0.01362 -0.00014 0.00000 -0.00581 -0.00581 0.00781 D15 3.13714 0.00006 0.00000 0.00268 0.00268 3.13982 D16 -3.12113 -0.00001 0.00000 0.00024 0.00025 -3.12088 D17 0.00239 0.00019 0.00000 0.00873 0.00874 0.01113 D18 -3.14014 0.00010 0.00000 0.00490 0.00490 -3.13524 D19 -0.00539 -0.00002 0.00000 -0.00114 -0.00114 -0.00653 D20 -0.00708 0.00016 0.00000 0.00698 0.00698 -0.00011 D21 3.12459 0.00024 0.00000 0.01074 0.01073 3.13532 D22 -3.13089 -0.00004 0.00000 -0.00138 -0.00137 -3.13226 D23 0.00078 0.00004 0.00000 0.00238 0.00238 0.00317 D24 -0.00289 -0.00005 0.00000 -0.00236 -0.00236 -0.00526 D25 3.14045 0.00001 0.00000 0.00069 0.00069 3.14115 D26 -3.13458 -0.00013 0.00000 -0.00611 -0.00612 -3.14070 D27 0.00877 -0.00006 0.00000 -0.00306 -0.00306 0.00571 D28 -0.00108 0.00020 0.00000 0.01719 0.01718 0.01610 D29 -3.13638 -0.00020 0.00000 -0.01506 -0.01506 3.13175 D30 3.13044 0.00027 0.00000 0.02100 0.02100 -3.13175 D31 -0.00486 -0.00012 0.00000 -0.01124 -0.01124 -0.01610 D32 0.00618 -0.00008 0.00000 -0.00333 -0.00332 0.00285 D33 -3.13897 0.00009 0.00000 0.00423 0.00424 -3.13473 D34 -3.13717 -0.00014 0.00000 -0.00638 -0.00638 3.13963 D35 0.00087 0.00002 0.00000 0.00118 0.00118 0.00205 Item Value Threshold Converged? Maximum Force 0.008200 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.101417 0.001800 NO RMS Displacement 0.029322 0.001200 NO Predicted change in Energy=-2.821945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007183 0.028360 0.004401 2 8 0 0.001486 -0.017823 1.439847 3 6 0 1.133996 -0.030308 2.182989 4 6 0 2.449312 -0.278233 1.727385 5 6 0 3.496747 -0.260728 2.630714 6 6 0 3.288126 -0.012618 3.988827 7 6 0 1.989241 0.222964 4.440681 8 6 0 0.935456 0.214183 3.545766 9 1 0 -0.080099 0.400454 3.871272 10 1 0 1.807581 0.417066 5.491735 11 6 0 4.416459 -0.007069 4.930060 12 8 0 5.577144 -0.191441 4.628898 13 1 0 4.137664 0.210592 5.982081 14 1 0 4.510366 -0.451565 2.290981 15 8 0 2.660131 -0.547013 0.396440 16 1 0 3.602279 -0.696626 0.256339 17 1 0 -1.037006 0.170913 -0.265573 18 1 0 0.602655 0.865990 -0.356737 19 1 0 0.381547 -0.902157 -0.416844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436200 0.000000 3 C 2.453445 1.354620 0.000000 4 C 3.004441 2.478375 1.413894 0.000000 5 C 4.377002 3.700543 2.415811 1.383268 0.000000 6 C 5.161581 4.159246 2.810986 2.426578 1.396264 7 C 4.862818 3.607513 2.427502 2.797291 2.404686 8 C 3.665718 2.315388 1.398698 2.416763 2.760992 9 H 3.885712 2.468489 2.123648 3.384492 3.843172 10 H 5.788208 4.457455 3.406121 3.881441 3.390889 11 C 6.610982 5.627938 4.280362 3.768332 2.489419 12 O 7.242841 6.425586 5.074446 4.267276 2.885410 13 H 7.268200 6.147522 4.849036 4.603468 3.444499 14 H 5.073207 4.608965 3.404261 2.143742 1.085937 15 O 2.742787 2.904675 2.405791 1.374082 2.402887 16 H 3.676111 3.850607 3.201309 1.915297 2.416361 17 H 1.087905 2.005628 3.278596 4.040795 5.397194 18 H 1.089326 2.090513 2.745156 3.010474 4.309307 19 H 1.087868 2.091362 2.843489 3.043460 4.404942 6 7 8 9 10 6 C 0.000000 7 C 1.395268 0.000000 8 C 2.404745 1.382539 0.000000 9 H 3.395495 2.153578 1.082590 0.000000 10 H 2.152992 1.084154 2.142092 2.487873 0.000000 11 C 1.469382 2.486723 3.752679 4.637471 2.702150 12 O 2.383542 3.616657 4.783615 5.738356 3.914636 13 H 2.178210 2.644199 4.023652 4.720284 2.390054 14 H 2.137575 3.381164 3.846776 4.929059 4.278363 15 O 3.685811 4.171192 3.670447 4.525595 5.255313 16 H 3.807627 4.577800 4.331495 5.275531 5.645407 17 H 6.069627 5.595508 4.291711 4.252275 6.426419 18 H 5.183400 5.035010 3.970534 4.308009 5.988156 19 H 5.352515 5.238905 4.153951 4.505313 6.219745 11 12 13 14 15 11 C 0.000000 12 O 1.213212 0.000000 13 H 1.109888 2.016144 0.000000 14 H 2.677897 2.582932 3.768498 0.000000 15 O 4.891824 5.152582 5.827216 2.649861 0.000000 16 H 4.793959 4.824373 5.821838 2.241527 0.964186 17 H 7.534358 8.236147 8.112457 6.139770 3.823937 18 H 6.577048 7.121816 7.287417 4.900670 2.607117 19 H 6.758038 7.277284 7.502857 4.958074 2.445302 16 17 18 19 16 H 0.000000 17 H 4.748471 0.000000 18 H 3.437350 1.783235 0.000000 19 H 3.296746 1.785120 1.782931 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 3.485067 -0.201193 0.164611 2 8 0 2.481079 0.794247 -0.087934 3 6 0 1.153000 0.530133 -0.049918 4 6 0 0.537241 -0.742624 -0.044771 5 6 0 -0.842850 -0.830494 -0.012220 6 6 0 -1.648749 0.309561 0.006554 7 6 0 -1.042024 1.565925 -0.007868 8 6 0 0.336657 1.665777 -0.033962 9 1 0 0.830544 2.629130 -0.039205 10 1 0 -1.651336 2.462552 0.005904 11 6 0 -3.113020 0.190032 0.033164 12 8 0 -3.727320 -0.855891 0.056905 13 1 0 -3.653920 1.158917 0.056400 14 1 0 -1.325355 -1.803346 -0.009672 15 8 0 1.322542 -1.869383 -0.087401 16 1 0 0.750612 -2.645612 -0.083099 17 1 0 4.417657 0.357987 0.198225 18 1 0 3.312889 -0.695523 1.119924 19 1 0 3.516565 -0.938596 -0.634577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6699658 0.6734650 0.5405938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.7460423190 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= 345 RedAO= T EigKep= 1.34D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000628 0.000122 0.000347 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.481266502 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0038 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 -0.000209958 -0.000087086 0.002073774 2 8 0.000547864 -0.001172613 -0.000919447 3 6 -0.000391507 0.001509391 0.000506456 4 6 -0.000044120 -0.000390163 -0.000205418 5 6 0.000132905 0.000001410 0.000014701 6 6 -0.000240070 -0.000926230 0.000034003 7 6 0.000020687 -0.000232067 0.000102246 8 6 0.000052258 0.000098961 -0.000153795 9 1 0.000003735 -0.000006327 0.000007615 10 1 0.000011909 -0.000054080 0.000004781 11 6 0.000467694 0.003049880 -0.000447807 12 8 -0.000164044 -0.001046660 0.000176260 13 1 -0.000125098 -0.001012560 0.000174623 14 1 0.000002062 0.000023387 0.000011715 15 8 -0.000128022 -0.000171493 0.000200847 16 1 -0.000002906 -0.000013285 -0.000080562 17 1 0.000065060 0.000078057 -0.000467748 18 1 0.000170015 0.000154787 -0.000398988 19 1 -0.000168466 0.000196691 -0.000633256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049880 RMS 0.000645423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014697 RMS 0.000313672 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-04 DEPred=-2.82D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 5.0454D-01 2.5571D-01 Trust test= 9.31D-01 RLast= 8.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.01165 0.01246 0.01841 0.01980 Eigenvalues --- 0.02026 0.02089 0.02117 0.02176 0.02188 Eigenvalues --- 0.02206 0.02238 0.02252 0.02361 0.09990 Eigenvalues --- 0.10720 0.15926 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16913 0.22001 Eigenvalues --- 0.22356 0.23450 0.24429 0.24607 0.24997 Eigenvalues --- 0.25000 0.25001 0.32609 0.33592 0.34542 Eigenvalues --- 0.34992 0.35285 0.35496 0.35681 0.35834 Eigenvalues --- 0.37014 0.41190 0.42603 0.45210 0.46023 Eigenvalues --- 0.47172 0.48573 0.50064 0.53952 0.54586 Eigenvalues --- 0.98433 RFO step: Lambda=-3.41760245D-04 EMin= 1.06482047D-02 Quartic linear search produced a step of -0.06374. Iteration 1 RMS(Cart)= 0.02416064 RMS(Int)= 0.00071176 Iteration 2 RMS(Cart)= 0.00071076 RMS(Int)= 0.00049471 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00049471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71402 -0.00056 0.00135 -0.01572 -0.01437 2.69966 R2 2.05584 0.00006 0.00011 -0.00096 -0.00086 2.05499 R3 2.05853 0.00034 0.00104 -0.01009 -0.00905 2.04948 R4 2.05577 0.00002 0.00123 -0.01296 -0.01173 2.04404 R5 2.55986 -0.00016 0.00005 -0.00080 -0.00075 2.55911 R6 2.67187 -0.00000 0.00006 -0.00064 -0.00058 2.67129 R7 2.64316 -0.00013 0.00002 -0.00051 -0.00049 2.64267 R8 2.61400 0.00004 0.00003 -0.00019 -0.00016 2.61383 R9 2.59664 -0.00010 0.00008 -0.00100 -0.00092 2.59572 R10 2.63856 0.00000 0.00001 -0.00005 -0.00004 2.63851 R11 2.05212 -0.00001 0.00000 -0.00003 -0.00003 2.05210 R12 2.63668 0.00003 -0.00000 0.00010 0.00010 2.63677 R13 2.77673 0.00008 -0.00001 0.00032 0.00031 2.77704 R14 2.61262 0.00008 -0.00001 0.00025 0.00024 2.61286 R15 2.04875 -0.00001 0.00000 -0.00003 -0.00003 2.04873 R16 2.04580 -0.00000 0.00000 -0.00003 -0.00003 2.04577 R17 2.29264 -0.00004 0.00001 -0.00010 -0.00009 2.29254 R18 2.09738 -0.00000 0.00000 -0.00004 -0.00004 2.09735 R19 1.82205 0.00001 -0.00000 0.00004 0.00004 1.82208 A1 1.82186 0.00049 0.00029 -0.00033 -0.00004 1.82182 A2 1.93718 0.00015 0.00035 -0.00287 -0.00252 1.93466 A3 1.94000 0.00088 0.00043 0.00072 0.00115 1.94115 A4 1.91946 -0.00043 -0.00073 0.00490 0.00417 1.92363 A5 1.92441 -0.00054 -0.00043 0.00157 0.00115 1.92555 A6 1.91903 -0.00052 0.00007 -0.00365 -0.00358 1.91545 A7 2.14753 0.00031 -0.00013 0.00255 0.00242 2.14995 A8 2.21753 -0.00061 0.00017 -0.00416 -0.00398 2.21355 A9 1.99789 0.00052 -0.00017 0.00362 0.00346 2.00135 A10 2.06765 0.00009 -0.00003 0.00058 0.00054 2.06819 A11 2.08492 0.00003 -0.00003 0.00041 0.00037 2.08529 A12 2.08191 -0.00020 0.00007 -0.00149 -0.00143 2.08048 A13 2.11629 0.00017 -0.00004 0.00102 0.00098 2.11727 A14 2.12270 -0.00011 0.00004 -0.00090 -0.00087 2.12183 A15 2.09470 0.00007 -0.00003 0.00057 0.00054 2.09524 A16 2.06575 0.00004 -0.00002 0.00037 0.00035 2.06610 A17 2.07612 0.00006 -0.00003 0.00058 0.00055 2.07667 A18 2.10482 -0.00002 0.00001 -0.00017 -0.00016 2.10465 A19 2.10223 -0.00004 0.00002 -0.00039 -0.00037 2.10186 A20 2.09308 0.00001 0.00001 -0.00009 -0.00009 2.09299 A21 2.09460 -0.00002 0.00000 -0.00015 -0.00015 2.09444 A22 2.09550 0.00001 -0.00001 0.00022 0.00021 2.09571 A23 2.12186 -0.00008 0.00003 -0.00065 -0.00063 2.12123 A24 2.04450 0.00005 -0.00002 0.00044 0.00042 2.04492 A25 2.11682 0.00003 -0.00001 0.00019 0.00019 2.11701 A26 2.18348 0.00002 0.00001 0.00065 -0.00193 2.18155 A27 1.99876 0.00003 0.00000 0.00126 -0.00133 1.99742 A28 2.10066 -0.00000 0.00000 0.00106 -0.00154 2.09911 A29 1.89760 0.00015 -0.00000 0.00089 0.00089 1.89849 D1 -3.00422 0.00022 0.00027 0.00997 0.01024 -2.99399 D2 -0.93711 0.00007 -0.00026 0.01414 0.01388 -0.92323 D3 1.20458 0.00013 0.00038 0.00793 0.00832 1.21290 D4 -0.24678 -0.00069 0.00143 -0.04345 -0.04202 -0.28880 D5 2.91168 -0.00045 0.00271 -0.04626 -0.04355 2.86814 D6 -3.13414 0.00006 0.00133 -0.01110 -0.00978 3.13927 D7 -0.00520 0.00002 0.00171 -0.01678 -0.01507 -0.02027 D8 -0.01002 -0.00019 -0.00000 -0.00817 -0.00817 -0.01819 D9 3.11892 -0.00022 0.00037 -0.01384 -0.01346 3.10546 D10 3.13109 -0.00012 -0.00145 0.01045 0.00901 3.14010 D11 -0.01436 -0.00010 -0.00098 0.00598 0.00500 -0.00936 D12 0.00482 0.00011 -0.00028 0.00795 0.00766 0.01248 D13 -3.14063 0.00012 0.00018 0.00348 0.00365 -3.13697 D14 0.00781 0.00011 0.00037 0.00070 0.00107 0.00888 D15 3.13982 0.00008 -0.00017 0.00528 0.00511 -3.13826 D16 -3.12088 0.00015 -0.00002 0.00651 0.00650 -3.11438 D17 0.01113 0.00012 -0.00056 0.01109 0.01054 0.02166 D18 -3.13524 0.00002 -0.00031 0.00412 0.00380 -3.13144 D19 -0.00653 -0.00002 0.00007 -0.00167 -0.00159 -0.00813 D20 -0.00011 0.00006 -0.00044 0.00718 0.00673 0.00663 D21 3.13532 0.00007 -0.00068 0.01039 0.00971 -3.13816 D22 -3.13226 0.00008 0.00009 0.00267 0.00276 -3.12951 D23 0.00317 0.00009 -0.00015 0.00588 0.00573 0.00890 D24 -0.00526 -0.00014 0.00015 -0.00744 -0.00729 -0.01255 D25 3.14115 -0.00006 -0.00004 -0.00237 -0.00242 3.13873 D26 -3.14070 -0.00015 0.00039 -0.01065 -0.01026 3.13223 D27 0.00571 -0.00008 0.00020 -0.00558 -0.00539 0.00032 D28 0.01610 -0.00101 -0.00110 -0.06675 -0.06772 -0.05162 D29 3.13175 0.00098 0.00096 0.06600 0.06684 -3.08459 D30 -3.13175 -0.00100 -0.00134 -0.06348 -0.06470 3.08674 D31 -0.01610 0.00100 0.00072 0.06927 0.06986 0.05376 D32 0.00285 0.00005 0.00021 -0.00012 0.00010 0.00295 D33 -3.13473 0.00004 -0.00027 0.00454 0.00427 -3.13046 D34 3.13963 -0.00002 0.00041 -0.00519 -0.00478 3.13485 D35 0.00205 -0.00003 -0.00008 -0.00053 -0.00061 0.00144 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.088803 0.001800 NO RMS Displacement 0.024106 0.001200 NO Predicted change in Energy=-1.756042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010309 0.044934 0.009181 2 8 0 0.003825 -0.044976 1.434932 3 6 0 1.133059 -0.050011 2.182415 4 6 0 2.448884 -0.295635 1.727998 5 6 0 3.497864 -0.260087 2.628869 6 6 0 3.289007 0.003094 3.984083 7 6 0 1.988303 0.227188 4.436710 8 6 0 0.933167 0.201067 3.543530 9 1 0 -0.083453 0.382000 3.868667 10 1 0 1.806927 0.430402 5.486074 11 6 0 4.420006 0.039924 4.921661 12 8 0 5.573736 -0.195437 4.629644 13 1 0 4.132858 0.201035 5.981566 14 1 0 4.512740 -0.444327 2.289292 15 8 0 2.656559 -0.586231 0.401655 16 1 0 3.598724 -0.734680 0.260308 17 1 0 -1.035397 0.178186 -0.257829 18 1 0 0.593073 0.897871 -0.321128 19 1 0 0.400076 -0.859376 -0.438360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428598 0.000000 3 C 2.447963 1.354225 0.000000 4 C 3.002826 2.475284 1.413585 0.000000 5 C 4.372509 3.698657 2.415731 1.383182 0.000000 6 C 5.152810 4.158473 2.810150 2.425895 1.396242 7 C 4.852699 3.608725 2.426959 2.796891 2.405099 8 C 3.656182 2.317412 1.398439 2.416665 2.761691 9 H 3.875311 2.472447 2.123671 3.384433 3.843853 10 H 5.776917 4.459699 3.405739 3.881028 3.391115 11 C 6.601356 5.627356 4.279670 3.767944 2.489427 12 O 7.235894 6.422829 5.072444 4.265476 2.883839 13 H 7.258730 6.146651 4.847202 4.601662 3.443317 14 H 5.070519 4.606487 3.404284 2.143982 1.085923 15 O 2.748643 2.897863 2.404098 1.373594 2.403049 16 H 3.680704 3.844312 3.200433 1.915465 2.417745 17 H 1.087453 1.998806 3.272471 4.038345 5.392176 18 H 1.084537 2.078442 2.730896 3.011214 4.298972 19 H 1.081660 2.080742 2.839154 3.034555 4.400378 6 7 8 9 10 6 C 0.000000 7 C 1.395321 0.000000 8 C 2.404841 1.382665 0.000000 9 H 3.395641 2.153790 1.082574 0.000000 10 H 2.152935 1.084139 2.142318 2.488349 0.000000 11 C 1.469546 2.486649 3.752766 4.637558 2.701706 12 O 2.382467 3.615407 4.782440 5.737273 3.913310 13 H 2.177431 2.643177 4.022691 4.719573 2.389158 14 H 2.137761 3.381585 3.847465 4.929729 4.278550 15 O 3.685252 4.170118 3.668963 4.523860 5.254211 16 H 3.808770 4.578316 4.331323 5.275003 5.645935 17 H 6.060111 5.584251 4.280899 4.239777 6.413645 18 H 5.157861 5.003349 3.941672 4.275300 5.951098 19 H 5.352362 5.241125 4.155018 4.508359 6.224281 11 12 13 14 15 11 C 0.000000 12 O 1.213162 0.000000 13 H 1.109869 2.015195 0.000000 14 H 2.678146 2.581648 3.767451 0.000000 15 O 4.892062 5.151557 5.825346 2.651173 0.000000 16 H 4.796115 4.825199 5.821825 2.244215 0.964206 17 H 7.523806 8.228464 8.101940 6.136544 3.827504 18 H 6.547390 7.107213 7.262204 4.896894 2.642527 19 H 6.760059 7.272705 7.501572 4.952409 2.423210 16 17 18 19 16 H 0.000000 17 H 4.751513 0.000000 18 H 3.469472 1.781535 0.000000 19 H 3.276437 1.780368 1.771697 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 3.477950 -0.194083 0.198867 2 8 0 2.482505 0.784795 -0.104081 3 6 0 1.153550 0.527559 -0.063665 4 6 0 0.536658 -0.744265 -0.052259 5 6 0 -0.843027 -0.831173 -0.006346 6 6 0 -1.646965 0.310120 0.018653 7 6 0 -1.039456 1.565886 -0.011447 8 6 0 0.339158 1.664315 -0.050146 9 1 0 0.834042 2.627057 -0.063714 10 1 0 -1.647954 2.463009 0.004608 11 6 0 -3.110844 0.192622 0.071755 12 8 0 -3.726308 -0.852516 0.046208 13 1 0 -3.651138 1.161213 0.030261 14 1 0 -1.326513 -1.803448 0.005909 15 8 0 1.321343 -1.870256 -0.108590 16 1 0 0.750311 -2.647148 -0.101209 17 1 0 4.409421 0.366550 0.223468 18 1 0 3.289442 -0.650205 1.164598 19 1 0 3.519912 -0.959088 -0.564675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6696936 0.6741611 0.5414624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.0687542431 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= 345 RedAO= T EigKep= 1.38D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000792 0.000093 0.000239 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.480826505 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0038 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 -0.002217694 0.000444121 0.001433391 2 8 -0.000266172 -0.002031832 0.004123262 3 6 -0.000031221 0.002128256 0.000243295 4 6 0.000053167 -0.001090550 0.000025919 5 6 0.000226196 0.000668950 -0.000092015 6 6 0.000127428 0.003340653 -0.000645560 7 6 0.000165514 0.000249234 -0.000029956 8 6 -0.000107279 -0.000134765 -0.000173595 9 1 -0.000015073 -0.000030203 0.000017834 10 1 0.000009386 0.000040862 -0.000011037 11 6 -0.001693829 -0.012301736 0.001928513 12 8 0.000945868 0.004325258 -0.000706307 13 1 0.000515168 0.004184799 -0.000436582 14 1 -0.000005874 -0.000043186 0.000030903 15 8 -0.000155139 -0.000050779 -0.000059040 16 1 -0.000014433 0.000023107 -0.000064670 17 1 -0.000148304 0.000450078 -0.001096883 18 1 0.001616745 0.003187514 -0.001884406 19 1 0.000995546 -0.003359783 -0.002603066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012301736 RMS 0.002213370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260119 RMS 0.001246334 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 DE= 4.40D-04 DEPred=-1.76D-04 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.55D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01029 0.01171 0.01654 0.01842 0.02026 Eigenvalues --- 0.02061 0.02096 0.02122 0.02175 0.02204 Eigenvalues --- 0.02232 0.02245 0.02256 0.07696 0.10010 Eigenvalues --- 0.10709 0.15882 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16410 0.22022 Eigenvalues --- 0.22349 0.23443 0.24357 0.24607 0.24995 Eigenvalues --- 0.25000 0.25060 0.32609 0.33829 0.34931 Eigenvalues --- 0.35285 0.35496 0.35681 0.35739 0.35937 Eigenvalues --- 0.38273 0.41188 0.42608 0.45209 0.46022 Eigenvalues --- 0.47172 0.48573 0.50062 0.53946 0.54586 Eigenvalues --- 0.98437 RFO step: Lambda=-7.81858684D-05 EMin= 1.02900059D-02 Quartic linear search produced a step of -0.78022. Iteration 1 RMS(Cart)= 0.01049940 RMS(Int)= 0.00033488 Iteration 2 RMS(Cart)= 0.00035901 RMS(Int)= 0.00008656 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69966 0.00419 0.01121 -0.00181 0.00940 2.70906 R2 2.05499 0.00047 0.00067 0.00024 0.00091 2.05590 R3 2.04948 0.00395 0.00706 0.00134 0.00840 2.05788 R4 2.04404 0.00424 0.00915 0.00024 0.00940 2.05344 R5 2.55911 0.00003 0.00058 -0.00036 0.00022 2.55933 R6 2.67129 0.00014 0.00046 -0.00006 0.00040 2.67169 R7 2.64267 -0.00018 0.00038 -0.00040 -0.00002 2.64265 R8 2.61383 0.00012 0.00013 0.00009 0.00022 2.61405 R9 2.59572 0.00010 0.00072 -0.00030 0.00042 2.59613 R10 2.63851 0.00007 0.00003 0.00004 0.00007 2.63858 R11 2.05210 -0.00001 0.00002 -0.00002 -0.00000 2.05210 R12 2.63677 0.00003 -0.00008 0.00009 0.00001 2.63678 R13 2.77704 0.00023 -0.00024 0.00037 0.00013 2.77717 R14 2.61286 0.00013 -0.00019 0.00023 0.00004 2.61290 R15 2.04873 -0.00000 0.00002 -0.00002 -0.00000 2.04872 R16 2.04577 0.00001 0.00002 -0.00000 0.00002 2.04579 R17 2.29254 0.00023 0.00007 -0.00000 0.00007 2.29262 R18 2.09735 0.00006 0.00003 0.00003 0.00006 2.09740 R19 1.82208 -0.00001 -0.00003 0.00002 -0.00001 1.82208 A1 1.82182 0.00102 0.00003 0.00342 0.00345 1.82527 A2 1.93466 0.00066 0.00197 0.00102 0.00298 1.93764 A3 1.94115 0.00116 -0.00090 0.00615 0.00524 1.94640 A4 1.92363 -0.00129 -0.00325 -0.00344 -0.00670 1.91693 A5 1.92555 -0.00098 -0.00089 -0.00343 -0.00433 1.92122 A6 1.91545 -0.00053 0.00279 -0.00349 -0.00071 1.91473 A7 2.14995 -0.00068 -0.00188 0.00084 -0.00104 2.14890 A8 2.21355 -0.00054 0.00311 -0.00317 -0.00009 2.21346 A9 2.00135 0.00041 -0.00270 0.00259 -0.00014 2.00121 A10 2.06819 0.00012 -0.00042 0.00042 -0.00001 2.06817 A11 2.08529 -0.00001 -0.00029 0.00016 -0.00012 2.08518 A12 2.08048 -0.00029 0.00111 -0.00117 -0.00006 2.08042 A13 2.11727 0.00030 -0.00077 0.00097 0.00021 2.11747 A14 2.12183 -0.00012 0.00068 -0.00065 0.00003 2.12186 A15 2.09524 0.00008 -0.00042 0.00044 0.00001 2.09526 A16 2.06610 0.00004 -0.00027 0.00019 -0.00008 2.06601 A17 2.07667 0.00004 -0.00043 0.00037 -0.00006 2.07661 A18 2.10465 0.00001 0.00013 -0.00010 0.00003 2.10468 A19 2.10186 -0.00005 0.00029 -0.00027 0.00002 2.10188 A20 2.09299 0.00007 0.00007 0.00008 0.00015 2.09315 A21 2.09444 -0.00004 0.00012 -0.00017 -0.00006 2.09439 A22 2.09571 -0.00003 -0.00016 0.00008 -0.00008 2.09562 A23 2.12123 -0.00012 0.00049 -0.00054 -0.00003 2.12119 A24 2.04492 0.00007 -0.00033 0.00034 0.00001 2.04493 A25 2.11701 0.00005 -0.00015 0.00020 0.00005 2.11706 A26 2.18155 0.00058 0.00150 0.00016 0.00211 2.18367 A27 1.99742 0.00033 0.00104 0.00031 0.00181 1.99923 A28 2.09911 -0.00013 0.00120 -0.00049 0.00117 2.10028 A29 1.89849 0.00011 -0.00069 0.00102 0.00033 1.89881 D1 -2.99399 0.00045 -0.00799 0.01790 0.00992 -2.98407 D2 -0.92323 -0.00016 -0.01083 0.01631 0.00548 -0.91776 D3 1.21290 0.00043 -0.00649 0.01685 0.01036 1.22325 D4 -0.28880 -0.00071 0.03278 -0.03877 -0.00599 -0.29479 D5 2.86814 -0.00033 0.03398 -0.02656 0.00742 2.87555 D6 3.13927 0.00025 0.00763 0.00283 0.01046 -3.13346 D7 -0.02027 0.00026 0.01176 0.00048 0.01223 -0.00804 D8 -0.01819 -0.00014 0.00638 -0.00978 -0.00340 -0.02159 D9 3.10546 -0.00013 0.01051 -0.01213 -0.00163 3.10383 D10 3.14010 -0.00031 -0.00703 -0.00502 -0.01205 3.12805 D11 -0.00936 -0.00022 -0.00390 -0.00475 -0.00865 -0.01801 D12 0.01248 0.00005 -0.00598 0.00614 0.00016 0.01264 D13 -3.13697 0.00013 -0.00285 0.00641 0.00356 -3.13342 D14 0.00888 0.00025 -0.00084 0.00638 0.00554 0.01442 D15 -3.13826 -0.00006 -0.00399 0.00333 -0.00065 -3.13891 D16 -3.11438 0.00024 -0.00507 0.00881 0.00373 -3.11065 D17 0.02166 -0.00007 -0.00822 0.00576 -0.00246 0.01920 D18 -3.13144 -0.00004 -0.00297 0.00111 -0.00186 -3.13330 D19 -0.00813 -0.00002 0.00124 -0.00130 -0.00006 -0.00819 D20 0.00663 -0.00026 -0.00525 0.00094 -0.00431 0.00231 D21 -3.13816 -0.00038 -0.00757 0.00072 -0.00685 3.13818 D22 -3.12951 0.00004 -0.00215 0.00393 0.00178 -3.12773 D23 0.00890 -0.00008 -0.00447 0.00372 -0.00076 0.00814 D24 -0.01255 0.00016 0.00569 -0.00472 0.00097 -0.01158 D25 3.13873 0.00002 0.00189 -0.00267 -0.00078 3.13795 D26 3.13223 0.00028 0.00801 -0.00451 0.00350 3.13573 D27 0.00032 0.00014 0.00420 -0.00246 0.00175 0.00207 D28 -0.05162 0.00426 0.05284 0.00106 0.05390 0.00228 D29 -3.08459 -0.00399 -0.05215 0.00133 -0.05082 -3.13542 D30 3.08674 0.00414 0.05048 0.00085 0.05133 3.13807 D31 0.05376 -0.00411 -0.05451 0.00111 -0.05340 0.00037 D32 0.00295 -0.00006 -0.00007 0.00113 0.00105 0.00400 D33 -3.13046 -0.00015 -0.00333 0.00084 -0.00249 -3.13294 D34 3.13485 0.00008 0.00373 -0.00093 0.00280 3.13765 D35 0.00144 -0.00000 0.00047 -0.00121 -0.00074 0.00071 Item Value Threshold Converged? Maximum Force 0.004260 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.046671 0.001800 NO RMS Displacement 0.010476 0.001200 NO Predicted change in Energy=-7.798537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009062 0.043203 0.006593 2 8 0 0.003293 -0.042026 1.437619 3 6 0 1.133692 -0.041932 2.183565 4 6 0 2.448744 -0.292934 1.729194 5 6 0 3.497571 -0.263139 2.630628 6 6 0 3.288565 -0.007099 3.987222 7 6 0 1.988485 0.220806 4.439750 8 6 0 0.933964 0.204300 3.545579 9 1 0 -0.082368 0.386121 3.871158 10 1 0 1.806911 0.417865 5.490252 11 6 0 4.418364 0.015227 4.926805 12 8 0 5.578691 -0.174441 4.627601 13 1 0 4.137757 0.222116 5.980527 14 1 0 4.511689 -0.452093 2.291381 15 8 0 2.655736 -0.580821 0.401926 16 1 0 3.597377 -0.732034 0.260048 17 1 0 -1.035363 0.183817 -0.263598 18 1 0 0.596165 0.895760 -0.331546 19 1 0 0.391932 -0.867757 -0.445439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433573 0.000000 3 C 2.451785 1.354340 0.000000 4 C 3.005393 2.475520 1.413795 0.000000 5 C 4.375969 3.698938 2.415932 1.383297 0.000000 6 C 5.157817 4.158691 2.810315 2.426045 1.396276 7 C 4.858244 3.608720 2.426947 2.796941 2.405092 8 C 3.661396 2.317396 1.398429 2.416827 2.761832 9 H 3.880827 2.472400 2.123676 3.384620 3.844011 10 H 5.783005 4.459638 3.405703 3.881075 3.391099 11 C 6.606907 5.627660 4.279919 3.768168 2.489534 12 O 7.240294 6.424841 5.074337 4.267479 2.885625 13 H 7.264023 6.148300 4.848820 4.603464 3.444872 14 H 5.073384 4.606810 3.404515 2.144092 1.085922 15 O 2.747831 2.898002 2.404425 1.373814 2.403481 16 H 3.679842 3.844506 3.200922 1.915869 2.418567 17 H 1.087933 2.005978 3.277860 4.041968 5.396648 18 H 1.088981 2.088272 2.737514 3.015243 4.305308 19 H 1.086632 2.092553 2.853745 3.047938 4.412794 6 7 8 9 10 6 C 0.000000 7 C 1.395325 0.000000 8 C 2.404970 1.382689 0.000000 9 H 3.395774 2.153847 1.082586 0.000000 10 H 2.152904 1.084138 2.142288 2.488342 0.000000 11 C 1.469613 2.486725 3.752943 4.637731 2.701718 12 O 2.383856 3.616779 4.784110 5.738818 3.914246 13 H 2.178746 2.644498 4.024125 4.720784 2.389882 14 H 2.137739 3.381544 3.847594 4.929874 4.278484 15 O 3.685645 4.170354 3.669260 4.524131 5.254421 16 H 3.809556 4.578902 4.331882 5.275501 5.646509 17 H 6.066487 5.591646 4.288181 4.247979 6.421844 18 H 5.168745 5.015912 3.952761 4.287523 5.965535 19 H 5.364671 5.253477 4.167893 4.519976 6.235978 11 12 13 14 15 11 C 0.000000 12 O 1.213201 0.000000 13 H 1.109898 2.015926 0.000000 14 H 2.678163 2.583314 3.768844 0.000000 15 O 4.892511 5.154139 5.827683 2.651636 0.000000 16 H 4.796982 4.828253 5.824628 2.245138 0.964201 17 H 7.530727 8.233947 8.108745 6.140203 3.827767 18 H 6.560092 7.110839 7.269040 4.901814 2.638201 19 H 6.771472 7.288271 7.517452 4.963402 2.434167 16 17 18 19 16 H 0.000000 17 H 4.751344 0.000000 18 H 3.465108 1.781393 0.000000 19 H 3.284968 1.782146 1.778953 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 3.481581 -0.196039 0.195692 2 8 0 2.481681 0.787562 -0.100721 3 6 0 1.152992 0.529194 -0.055227 4 6 0 0.536843 -0.743271 -0.052192 5 6 0 -0.843071 -0.831167 -0.011921 6 6 0 -1.647994 0.309559 0.008851 7 6 0 -1.041077 1.565759 -0.014464 8 6 0 0.337714 1.665323 -0.043585 9 1 0 0.831931 2.628460 -0.054050 10 1 0 -1.650327 2.462432 -0.002287 11 6 0 -3.112311 0.190997 0.047325 12 8 0 -3.727547 -0.854464 0.066068 13 1 0 -3.653348 1.160065 0.054986 14 1 0 -1.326073 -1.803745 -0.006719 15 8 0 1.322804 -1.868629 -0.108776 16 1 0 0.752652 -2.646190 -0.105877 17 1 0 4.414250 0.363064 0.229322 18 1 0 3.295766 -0.663082 1.161728 19 1 0 3.531589 -0.958884 -0.576537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6691627 0.6734670 0.5409544 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.8087894759 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= 345 RedAO= T EigKep= 1.37D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000573 0.000084 0.000057 Ang= 0.07 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000228 -0.000012 -0.000182 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -535.481371939 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0038 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 -0.000372349 0.000625405 0.000635766 2 8 -0.000159849 -0.001488920 0.000264044 3 6 -0.000004841 0.000787218 0.000273832 4 6 0.000114047 -0.000441633 -0.000131153 5 6 0.000120604 0.000115005 -0.000091513 6 6 -0.000111260 0.000053191 0.000007806 7 6 0.000155124 0.000084795 0.000032678 8 6 -0.000067359 0.000239584 -0.000263252 9 1 0.000000862 0.000015746 0.000014869 10 1 0.000001707 -0.000029605 0.000003295 11 6 0.000092875 -0.000453244 0.000152535 12 8 -0.000093824 0.000174553 -0.000072444 13 1 -0.000042401 0.000133308 -0.000057208 14 1 -0.000002339 0.000008046 0.000013577 15 8 -0.000212211 0.000019328 0.000130973 16 1 -0.000005499 0.000016634 -0.000006067 17 1 -0.000076123 0.000206210 -0.000157291 18 1 0.000458404 0.000695782 -0.000372553 19 1 0.000204433 -0.000761403 -0.000377893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488920 RMS 0.000335625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907522 RMS 0.000219463 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.05D-04 DEPred=-7.80D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 2.5227D-01 2.4591D-01 Trust test= 1.35D+00 RLast= 8.20D-02 DXMaxT set to 2.46D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.01170 0.01268 0.01843 0.02026 Eigenvalues --- 0.02036 0.02095 0.02170 0.02198 0.02204 Eigenvalues --- 0.02230 0.02255 0.02318 0.08425 0.09970 Eigenvalues --- 0.10673 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16090 0.16966 0.22015 Eigenvalues --- 0.22314 0.23374 0.24051 0.24608 0.24994 Eigenvalues --- 0.25000 0.26289 0.32610 0.33861 0.34940 Eigenvalues --- 0.35285 0.35496 0.35681 0.35823 0.36095 Eigenvalues --- 0.41155 0.42445 0.43196 0.45212 0.46029 Eigenvalues --- 0.47215 0.48572 0.50061 0.53946 0.54586 Eigenvalues --- 0.98444 RFO step: Lambda=-1.49371249D-04 EMin= 4.28657892D-03 Quartic linear search produced a step of 0.56933. Iteration 1 RMS(Cart)= 0.05138532 RMS(Int)= 0.00143544 Iteration 2 RMS(Cart)= 0.00263095 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00002703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70906 0.00032 -0.00283 -0.00663 -0.00946 2.69960 R2 2.05590 0.00014 0.00003 0.00042 0.00045 2.05634 R3 2.05788 0.00091 -0.00037 0.00099 0.00062 2.05850 R4 2.05344 0.00087 -0.00133 -0.00107 -0.00240 2.05103 R5 2.55933 -0.00004 -0.00030 -0.00069 -0.00099 2.55834 R6 2.67169 -0.00003 -0.00011 -0.00050 -0.00061 2.67108 R7 2.64265 -0.00019 -0.00029 -0.00123 -0.00152 2.64112 R8 2.61405 -0.00002 0.00003 -0.00012 -0.00009 2.61396 R9 2.59613 -0.00016 -0.00029 -0.00122 -0.00151 2.59462 R10 2.63858 0.00006 0.00001 0.00026 0.00028 2.63886 R11 2.05210 -0.00001 -0.00002 -0.00007 -0.00008 2.05201 R12 2.63678 -0.00002 0.00006 0.00005 0.00011 2.63689 R13 2.77717 -0.00002 0.00025 0.00022 0.00047 2.77763 R14 2.61290 0.00011 0.00016 0.00064 0.00080 2.61370 R15 2.04872 -0.00000 -0.00002 -0.00004 -0.00005 2.04867 R16 2.04579 0.00001 -0.00001 0.00002 0.00001 2.04580 R17 2.29262 -0.00010 -0.00001 -0.00023 -0.00025 2.29237 R18 2.09740 -0.00002 0.00001 -0.00011 -0.00010 2.09730 R19 1.82208 -0.00001 0.00002 0.00000 0.00002 1.82209 A1 1.82527 0.00016 0.00194 0.00325 0.00517 1.83043 A2 1.93764 0.00010 0.00026 0.00024 0.00050 1.93814 A3 1.94640 0.00000 0.00364 0.00339 0.00701 1.95341 A4 1.91693 -0.00021 -0.00144 -0.00216 -0.00361 1.91332 A5 1.92122 -0.00004 -0.00181 -0.00116 -0.00300 1.91822 A6 1.91473 -0.00002 -0.00244 -0.00334 -0.00579 1.90894 A7 2.14890 -0.00074 0.00078 -0.00407 -0.00329 2.14562 A8 2.21346 -0.00046 -0.00232 -0.00691 -0.00924 2.20422 A9 2.00121 0.00032 0.00189 0.00539 0.00726 2.00847 A10 2.06817 0.00014 0.00030 0.00145 0.00170 2.06988 A11 2.08518 0.00003 0.00015 0.00048 0.00060 2.08578 A12 2.08042 -0.00027 -0.00085 -0.00331 -0.00415 2.07627 A13 2.11747 0.00024 0.00068 0.00279 0.00347 2.12094 A14 2.12186 -0.00013 -0.00048 -0.00181 -0.00231 2.11954 A15 2.09526 0.00008 0.00032 0.00115 0.00147 2.09673 A16 2.06601 0.00005 0.00015 0.00063 0.00079 2.06680 A17 2.07661 0.00007 0.00028 0.00111 0.00137 2.07799 A18 2.10468 -0.00003 -0.00008 -0.00039 -0.00047 2.10421 A19 2.10188 -0.00004 -0.00020 -0.00070 -0.00090 2.10098 A20 2.09315 0.00001 0.00004 0.00019 0.00021 2.09336 A21 2.09439 -0.00001 -0.00012 -0.00030 -0.00042 2.09397 A22 2.09562 -0.00000 0.00007 0.00011 0.00018 2.09580 A23 2.12119 -0.00012 -0.00038 -0.00158 -0.00197 2.11922 A24 2.04493 0.00007 0.00024 0.00107 0.00132 2.04625 A25 2.11706 0.00004 0.00013 0.00050 0.00064 2.11770 A26 2.18367 -0.00006 0.00011 -0.00056 -0.00056 2.18310 A27 1.99923 -0.00004 0.00027 -0.00027 -0.00011 1.99912 A28 2.10028 0.00010 -0.00022 0.00083 0.00051 2.10078 A29 1.89881 0.00001 0.00069 0.00097 0.00167 1.90048 D1 -2.98407 0.00023 0.01148 0.04541 0.05690 -2.92717 D2 -0.91776 0.00013 0.01102 0.04484 0.05586 -0.86189 D3 1.22325 0.00018 0.01063 0.04312 0.05373 1.27699 D4 -0.29479 -0.00064 -0.02733 -0.09074 -0.11806 -0.41285 D5 2.87555 -0.00065 -0.02057 -0.08763 -0.10821 2.76734 D6 -3.13346 -0.00003 0.00039 -0.00609 -0.00577 -3.13922 D7 -0.00804 -0.00001 -0.00162 -0.00858 -0.01024 -0.01828 D8 -0.02159 -0.00001 -0.00659 -0.00925 -0.01585 -0.03745 D9 3.10383 0.00000 -0.00859 -0.01175 -0.02033 3.08350 D10 3.12805 -0.00001 -0.00173 0.00212 0.00032 3.12836 D11 -0.01801 -0.00000 -0.00208 0.00097 -0.00116 -0.01917 D12 0.01264 -0.00001 0.00445 0.00510 0.00956 0.02220 D13 -3.13342 -0.00000 0.00411 0.00396 0.00808 -3.12533 D14 0.01442 0.00005 0.00376 0.00740 0.01114 0.02556 D15 -3.13891 0.00000 0.00254 0.00421 0.00674 -3.13217 D16 -3.11065 0.00003 0.00582 0.01000 0.01581 -3.09484 D17 0.01920 -0.00001 0.00460 0.00682 0.01141 0.03061 D18 -3.13330 -0.00002 0.00111 0.00046 0.00157 -3.13173 D19 -0.00819 -0.00001 -0.00094 -0.00210 -0.00303 -0.01122 D20 0.00231 -0.00005 0.00138 -0.00115 0.00024 0.00255 D21 3.13818 -0.00005 0.00163 0.00073 0.00237 3.14055 D22 -3.12773 -0.00001 0.00258 0.00198 0.00456 -3.12317 D23 0.00814 -0.00001 0.00283 0.00386 0.00669 0.01483 D24 -0.01158 0.00003 -0.00360 -0.00316 -0.00675 -0.01833 D25 3.13795 0.00000 -0.00182 -0.00186 -0.00369 3.13426 D26 3.13573 0.00002 -0.00385 -0.00503 -0.00888 3.12685 D27 0.00207 -0.00000 -0.00207 -0.00374 -0.00582 -0.00375 D28 0.00228 0.00016 -0.00787 0.00325 -0.00461 -0.00233 D29 -3.13542 -0.00013 0.00912 0.00244 0.01156 -3.12386 D30 3.13807 0.00016 -0.00761 0.00517 -0.00245 3.13562 D31 0.00037 -0.00013 0.00937 0.00435 0.01372 0.01409 D32 0.00400 0.00001 0.00065 0.00110 0.00174 0.00574 D33 -3.13294 -0.00000 0.00102 0.00229 0.00328 -3.12966 D34 3.13765 0.00003 -0.00113 -0.00019 -0.00132 3.13633 D35 0.00071 0.00002 -0.00077 0.00100 0.00022 0.00092 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.170519 0.001800 NO RMS Displacement 0.051193 0.001200 NO Predicted change in Energy=-9.598525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016132 0.083904 0.015691 2 8 0 0.007238 -0.110668 1.430919 3 6 0 1.131693 -0.085480 2.184434 4 6 0 2.447133 -0.338010 1.733043 5 6 0 3.498627 -0.276762 2.629693 6 6 0 3.287549 0.000226 3.981996 7 6 0 1.985326 0.216240 4.434372 8 6 0 0.929045 0.175745 3.542390 9 1 0 -0.088837 0.350849 3.866830 10 1 0 1.803748 0.425669 5.482447 11 6 0 4.419084 0.059379 4.918276 12 8 0 5.581113 -0.119906 4.619803 13 1 0 4.136061 0.268971 5.970762 14 1 0 4.514262 -0.460334 2.292175 15 8 0 2.646467 -0.663439 0.414132 16 1 0 3.587815 -0.812752 0.268281 17 1 0 -1.028352 0.228828 -0.252945 18 1 0 0.589551 0.970005 -0.253777 19 1 0 0.416613 -0.777522 -0.509255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428569 0.000000 3 C 2.444712 1.353817 0.000000 4 C 3.006173 2.469018 1.413474 0.000000 5 C 4.369309 3.695192 2.416034 1.383247 0.000000 6 C 5.142056 4.157010 2.808253 2.424560 1.396423 7 C 4.839419 3.611153 2.425271 2.796004 2.406241 8 C 3.644098 2.321652 1.397622 2.417080 2.764151 9 H 3.861807 2.481107 2.123801 3.385073 3.846336 10 H 5.761753 4.464301 3.404383 3.880101 3.391788 11 C 6.589531 5.626274 4.278062 3.767256 2.489546 12 O 7.225538 6.421615 5.072429 4.266471 2.884768 13 H 7.243682 6.148290 4.846456 4.602082 3.444834 14 H 5.070675 4.601879 3.404981 2.144904 1.085878 15 O 2.763321 2.881830 2.400531 1.373013 2.405080 16 H 3.691167 3.829515 3.198922 1.916263 2.423120 17 H 1.088171 2.005768 3.271911 4.042827 5.390618 18 H 1.089310 2.084501 2.711612 3.018107 4.281537 19 H 1.085361 2.092022 2.871624 3.056810 4.427479 6 7 8 9 10 6 C 0.000000 7 C 1.395382 0.000000 8 C 2.405536 1.383113 0.000000 9 H 3.396496 2.154617 1.082592 0.000000 10 H 2.152678 1.084110 2.142753 2.489517 0.000000 11 C 1.469861 2.486353 3.753262 4.638086 2.700452 12 O 2.383624 3.616223 4.784346 5.739069 3.912837 13 H 2.178850 2.643660 4.023759 4.720487 2.388030 14 H 2.138325 3.382644 3.849859 4.932147 4.278986 15 O 3.685253 4.168126 3.666029 4.520154 5.252062 16 H 3.813498 4.580732 4.331971 5.274589 5.648373 17 H 6.050949 5.572553 4.270689 4.227307 6.399552 18 H 5.114825 4.949251 3.893197 4.221725 5.888535 19 H 5.386883 5.280897 4.193701 4.547397 6.266763 11 12 13 14 15 11 C 0.000000 12 O 1.213071 0.000000 13 H 1.109846 2.016058 0.000000 14 H 2.678725 2.583005 3.769207 0.000000 15 O 4.894073 5.157057 5.827899 2.656493 0.000000 16 H 4.803548 4.836219 5.830007 2.253586 0.964211 17 H 7.512975 8.218900 8.087478 6.137846 3.839978 18 H 6.499592 7.060834 7.198199 4.891942 2.710194 19 H 6.795460 7.308335 7.544538 4.973867 2.416177 16 17 18 19 16 H 0.000000 17 H 4.760837 0.000000 18 H 3.527089 1.779594 0.000000 19 H 3.265322 1.779426 1.774550 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 3.466419 -0.181254 0.281097 2 8 0 2.484174 0.768803 -0.135311 3 6 0 1.153728 0.524767 -0.078920 4 6 0 0.535635 -0.746400 -0.076937 5 6 0 -0.843622 -0.833204 -0.017856 6 6 0 -1.644906 0.310116 0.009706 7 6 0 -1.036361 1.565290 -0.026368 8 6 0 0.342715 1.662946 -0.066539 9 1 0 0.838718 2.625070 -0.083983 10 1 0 -1.644470 2.462678 -0.012561 11 6 0 -3.108991 0.195390 0.071225 12 8 0 -3.725944 -0.848683 0.099874 13 1 0 -3.647832 1.165652 0.070822 14 1 0 -1.328726 -1.804639 -0.006918 15 8 0 1.322655 -1.868481 -0.158765 16 1 0 0.755708 -2.648390 -0.154790 17 1 0 4.397424 0.380381 0.324803 18 1 0 3.232396 -0.578967 1.267837 19 1 0 3.562000 -1.000798 -0.424040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6621491 0.6742191 0.5425891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.0527378810 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= 345 RedAO= T EigKep= 1.43D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001629 0.000297 0.000347 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.481530184 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0038 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 -0.000402735 0.001706131 -0.001991523 2 8 -0.001369946 -0.002546628 0.002520066 3 6 0.000736167 0.000957017 0.000124281 4 6 0.000165074 -0.000483877 -0.000086574 5 6 0.000089817 0.000026000 -0.000164434 6 6 -0.000180341 0.000804717 -0.000080148 7 6 0.000279013 0.000076191 0.000075547 8 6 -0.000116121 0.000247582 -0.000307052 9 1 0.000018727 0.000094917 0.000001934 10 1 0.000005430 0.000027871 0.000011110 11 6 -0.000102351 -0.002434547 0.000462824 12 8 0.000010864 0.000824888 -0.000130239 13 1 0.000061988 0.000777934 -0.000139397 14 1 -0.000008469 -0.000037850 0.000036051 15 8 -0.000318791 0.000239949 0.000043491 16 1 0.000017905 0.000023893 0.000017290 17 1 -0.000133936 0.000295226 0.000108764 18 1 0.000631785 0.001183962 -0.000158335 19 1 0.000615920 -0.001783377 -0.000343656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546628 RMS 0.000813793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558363 RMS 0.000531302 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.58D-04 DEPred=-9.60D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 4.1357D-01 5.8065D-01 Trust test= 1.65D+00 RLast= 1.94D-01 DXMaxT set to 4.14D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00079 0.01172 0.01251 0.01844 0.02026 Eigenvalues --- 0.02094 0.02133 0.02174 0.02204 0.02207 Eigenvalues --- 0.02235 0.02253 0.02442 0.07758 0.09901 Eigenvalues --- 0.10626 0.15982 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16069 0.18352 0.22037 Eigenvalues --- 0.22284 0.23304 0.23899 0.24606 0.24997 Eigenvalues --- 0.25000 0.29529 0.32611 0.33898 0.34754 Eigenvalues --- 0.34950 0.35285 0.35497 0.35681 0.35849 Eigenvalues --- 0.41138 0.42600 0.45200 0.46009 0.47081 Eigenvalues --- 0.48540 0.49995 0.51940 0.54586 0.59173 Eigenvalues --- 0.98455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.69729373D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10213926 RMS(Int)= 0.04145540 Iteration 2 RMS(Cart)= 0.09175454 RMS(Int)= 0.01112000 Iteration 3 RMS(Cart)= 0.03249539 RMS(Int)= 0.00068604 Iteration 4 RMS(Cart)= 0.00086312 RMS(Int)= 0.00027487 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00027487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69960 0.00256 -0.01892 -0.00491 -0.02383 2.67577 R2 2.05634 0.00014 0.00090 0.00110 0.00199 2.05834 R3 2.05850 0.00133 0.00124 0.00571 0.00695 2.06545 R4 2.05103 0.00181 -0.00481 0.00271 -0.00210 2.04893 R5 2.55834 0.00049 -0.00198 0.00016 -0.00182 2.55653 R6 2.67108 -0.00012 -0.00122 -0.00158 -0.00281 2.66827 R7 2.64112 -0.00017 -0.00305 -0.00297 -0.00600 2.63512 R8 2.61396 -0.00003 -0.00019 -0.00015 -0.00036 2.61360 R9 2.59462 -0.00016 -0.00303 -0.00298 -0.00600 2.58861 R10 2.63886 0.00015 0.00055 0.00094 0.00148 2.64034 R11 2.05201 -0.00001 -0.00017 -0.00020 -0.00037 2.05165 R12 2.63689 -0.00007 0.00022 0.00003 0.00024 2.63714 R13 2.77763 0.00007 0.00094 0.00163 0.00256 2.78020 R14 2.61370 0.00020 0.00160 0.00211 0.00374 2.61745 R15 2.04867 0.00002 -0.00011 -0.00001 -0.00012 2.04855 R16 2.04580 -0.00000 0.00002 -0.00003 -0.00001 2.04580 R17 2.29237 -0.00008 -0.00049 -0.00045 -0.00094 2.29143 R18 2.09730 -0.00000 -0.00020 -0.00007 -0.00026 2.09704 R19 1.82209 0.00001 0.00004 0.00013 0.00017 1.82226 A1 1.83043 -0.00003 0.01033 0.00994 0.02007 1.85051 A2 1.93814 -0.00006 0.00099 -0.00033 0.00061 1.93875 A3 1.95341 -0.00081 0.01402 0.00719 0.02104 1.97444 A4 1.91332 -0.00002 -0.00722 -0.00738 -0.01467 1.89865 A5 1.91822 0.00039 -0.00601 -0.00294 -0.00926 1.90896 A6 1.90894 0.00052 -0.01158 -0.00623 -0.01786 1.89108 A7 2.14562 -0.00242 -0.00658 -0.02023 -0.02680 2.11881 A8 2.20422 -0.00062 -0.01848 -0.02108 -0.03977 2.16445 A9 2.00847 0.00046 0.01453 0.01650 0.03061 2.03908 A10 2.06988 0.00016 0.00340 0.00357 0.00640 2.07628 A11 2.08578 0.00005 0.00120 0.00136 0.00228 2.08806 A12 2.07627 -0.00040 -0.00829 -0.00961 -0.01785 2.05841 A13 2.12094 0.00035 0.00694 0.00810 0.01512 2.13606 A14 2.11954 -0.00014 -0.00462 -0.00478 -0.00962 2.10992 A15 2.09673 0.00009 0.00295 0.00322 0.00620 2.10293 A16 2.06680 0.00004 0.00157 0.00143 0.00304 2.06984 A17 2.07799 0.00007 0.00275 0.00286 0.00545 2.08343 A18 2.10421 -0.00002 -0.00093 -0.00096 -0.00181 2.10240 A19 2.10098 -0.00005 -0.00180 -0.00191 -0.00363 2.09735 A20 2.09336 -0.00001 0.00043 0.00036 0.00067 2.09403 A21 2.09397 -0.00000 -0.00083 -0.00087 -0.00167 2.09230 A22 2.09580 0.00001 0.00036 0.00047 0.00086 2.09666 A23 2.11922 -0.00013 -0.00394 -0.00407 -0.00809 2.11113 A24 2.04625 0.00009 0.00265 0.00276 0.00544 2.05170 A25 2.11770 0.00005 0.00128 0.00130 0.00262 2.12032 A26 2.18310 0.00002 -0.00113 0.00034 -0.00087 2.18224 A27 1.99912 -0.00001 -0.00022 0.00037 0.00007 1.99920 A28 2.10078 0.00001 0.00101 -0.00025 0.00069 2.10147 A29 1.90048 -0.00005 0.00333 0.00326 0.00659 1.90707 D1 -2.92717 0.00024 0.11380 0.11973 0.23373 -2.69344 D2 -0.86189 0.00017 0.11172 0.11657 0.22831 -0.63358 D3 1.27699 0.00022 0.10746 0.11342 0.22066 1.49765 D4 -0.41285 -0.00063 -0.23613 -0.24352 -0.47949 -0.89234 D5 2.76734 -0.00064 -0.21643 -0.21208 -0.42868 2.33866 D6 -3.13922 0.00011 -0.01153 0.00962 -0.00304 3.14092 D7 -0.01828 0.00014 -0.02048 0.00114 -0.02012 -0.03840 D8 -0.03745 0.00012 -0.03171 -0.02258 -0.05442 -0.09187 D9 3.08350 0.00015 -0.04066 -0.03106 -0.07150 3.01200 D10 3.12836 -0.00012 0.00063 -0.01659 -0.01717 3.11120 D11 -0.01917 -0.00010 -0.00232 -0.01735 -0.02067 -0.03984 D12 0.02220 -0.00010 0.01912 0.01289 0.03210 0.05430 D13 -3.12533 -0.00008 0.01617 0.01213 0.02859 -3.09674 D14 0.02556 -0.00004 0.02228 0.01630 0.03824 0.06380 D15 -3.13217 -0.00009 0.01349 0.00692 0.02029 -3.11188 D16 -3.09484 -0.00006 0.03161 0.02523 0.05652 -3.03832 D17 0.03061 -0.00011 0.02282 0.01585 0.03856 0.06918 D18 -3.13173 -0.00003 0.00313 0.00245 0.00548 -3.12625 D19 -0.01122 -0.00001 -0.00607 -0.00630 -0.01227 -0.02349 D20 0.00255 -0.00008 0.00047 0.00006 0.00066 0.00321 D21 3.14055 -0.00013 0.00473 -0.00129 0.00358 -3.13906 D22 -3.12317 -0.00004 0.00911 0.00926 0.01825 -3.10492 D23 0.01483 -0.00008 0.01337 0.00791 0.02117 0.03600 D24 -0.01833 0.00011 -0.01350 -0.01000 -0.02337 -0.04170 D25 3.13426 0.00004 -0.00738 -0.00585 -0.01334 3.12091 D26 3.12685 0.00016 -0.01775 -0.00866 -0.02628 3.10057 D27 -0.00375 0.00009 -0.01164 -0.00451 -0.01626 -0.02001 D28 -0.00233 0.00080 -0.00923 0.02045 0.01123 0.00890 D29 -3.12386 -0.00073 0.02311 -0.00632 0.01680 -3.10707 D30 3.13562 0.00076 -0.00490 0.01909 0.01419 -3.13337 D31 0.01409 -0.00078 0.02744 -0.00768 0.01976 0.03385 D32 0.00574 -0.00002 0.00349 0.00339 0.00666 0.01240 D33 -3.12966 -0.00004 0.00656 0.00418 0.01029 -3.11937 D34 3.13633 0.00005 -0.00264 -0.00077 -0.00341 3.13292 D35 0.00092 0.00003 0.00044 0.00001 0.00022 0.00115 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.744796 0.001800 NO RMS Displacement 0.194099 0.001200 NO Predicted change in Energy=-4.370514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011234 0.231357 0.079517 2 8 0 0.065612 -0.366852 1.361753 3 6 0 1.153063 -0.234730 2.155612 4 6 0 2.474366 -0.503250 1.736376 5 6 0 3.521035 -0.336631 2.624956 6 6 0 3.283202 0.020961 3.954525 7 6 0 1.970175 0.207841 4.388677 8 6 0 0.921062 0.087169 3.492415 9 1 0 -0.105066 0.246982 3.798222 10 1 0 1.775063 0.466535 5.423167 11 6 0 4.403946 0.198803 4.890895 12 8 0 5.575522 0.067279 4.607276 13 1 0 4.102037 0.448658 5.929101 14 1 0 4.544836 -0.512567 2.309380 15 8 0 2.661311 -0.967135 0.461107 16 1 0 3.601741 -1.120484 0.312959 17 1 0 -1.045478 0.382010 -0.137454 18 1 0 0.512947 1.202389 0.077109 19 1 0 0.453661 -0.383393 -0.696329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415959 0.000000 3 C 2.414784 1.352855 0.000000 4 C 3.058079 2.441524 1.411985 0.000000 5 C 4.372708 3.679204 2.416187 1.383059 0.000000 6 C 5.075996 4.150392 2.799815 2.418512 1.397209 7 C 4.733589 3.622141 2.418703 2.791874 2.410878 8 C 3.535031 2.340438 1.394448 2.417647 2.773437 9 H 3.720556 2.518394 2.124407 3.386374 3.855615 10 H 5.632140 4.484623 3.399349 3.875814 3.394625 11 C 6.515086 5.621028 4.270593 3.763927 2.490121 12 O 7.175572 6.409446 5.065571 4.264358 2.883341 13 H 7.141395 6.149671 4.837632 4.597215 3.445522 14 H 5.106786 4.580685 3.406606 2.148318 1.085684 15 O 2.933412 2.812322 2.383815 1.369835 2.412240 16 H 3.843659 3.764590 3.189977 1.917829 2.442595 17 H 1.089226 2.010705 3.236062 4.084632 5.385201 18 H 1.092989 2.076761 2.606766 3.083753 4.231867 19 H 1.084249 2.094410 2.940209 3.164753 4.521272 6 7 8 9 10 6 C 0.000000 7 C 1.395512 0.000000 8 C 2.407828 1.385094 0.000000 9 H 3.399394 2.157961 1.082588 0.000000 10 H 2.151727 1.084048 2.145004 2.494702 0.000000 11 C 1.471218 2.485065 3.754823 4.639768 2.695556 12 O 2.383896 3.614702 4.786158 5.740727 3.907502 13 H 2.179992 2.641162 4.023272 4.720279 2.381406 14 H 2.140765 3.386937 3.858885 4.941169 4.280882 15 O 3.683348 4.157409 3.650870 4.501473 5.240505 16 H 3.829539 4.586713 4.330520 5.268533 5.654168 17 H 5.967589 5.441540 4.138859 4.048723 6.235632 18 H 4.909628 4.658568 3.615880 3.891199 5.542090 19 H 5.458960 5.339163 4.240927 4.572804 6.317967 11 12 13 14 15 11 C 0.000000 12 O 1.212571 0.000000 13 H 1.109707 2.015894 0.000000 14 H 2.681438 2.584349 3.771260 0.000000 15 O 4.900940 5.172365 5.829161 2.677763 0.000000 16 H 4.831309 4.873167 5.852654 2.290129 0.964299 17 H 7.417148 8.151636 7.956409 6.167567 3.989831 18 H 6.270534 6.887710 6.906192 4.917340 3.077296 19 H 6.867370 7.386799 7.609157 5.078256 2.560103 16 17 18 19 16 H 0.000000 17 H 4.904794 0.000000 18 H 3.871952 1.774190 0.000000 19 H 3.387089 1.773584 1.765339 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 3.402862 -0.058213 0.572540 2 8 0 2.501767 0.639778 -0.267565 3 6 0 1.163539 0.475013 -0.157039 4 6 0 0.520518 -0.782029 -0.148593 5 6 0 -0.855998 -0.845330 -0.030065 6 6 0 -1.627213 0.319214 0.005413 7 6 0 -0.996500 1.560845 -0.084070 8 6 0 0.384861 1.631795 -0.156837 9 1 0 0.900363 2.582477 -0.206432 10 1 0 -1.588381 2.469020 -0.076757 11 6 0 -3.090625 0.240912 0.134938 12 8 0 -3.727249 -0.786965 0.227173 13 1 0 -3.608064 1.222456 0.118309 14 1 0 -1.362253 -1.805091 0.005645 15 8 0 1.295681 -1.900514 -0.305312 16 1 0 0.731723 -2.682626 -0.294172 17 1 0 4.304167 0.551602 0.619291 18 1 0 2.997193 -0.164658 1.581860 19 1 0 3.654999 -1.044808 0.200175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6077918 0.6755654 0.5500719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3272290917 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= 345 RedAO= T EigKep= 1.67D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999900 0.013477 0.001380 0.003936 Ang= 1.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.481083230 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0037 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 0.000810575 0.009287115 -0.007222808 2 8 -0.005312736 -0.007324378 0.005791233 3 6 0.003117320 -0.000240467 0.002671115 4 6 -0.000202248 -0.001270133 -0.001147670 5 6 0.000448274 -0.000757491 -0.000101578 6 6 -0.001020162 0.001484294 -0.000648577 7 6 0.001048025 0.000764096 0.000733883 8 6 0.000278321 0.000840106 -0.001143906 9 1 0.000039601 0.000096008 0.000028549 10 1 0.000046708 0.000143932 0.000059677 11 6 0.000434124 -0.003451332 0.001131559 12 8 -0.000342000 0.001067708 -0.000208567 13 1 0.000067443 0.001054543 -0.000223245 14 1 -0.000006017 -0.000119656 0.000141195 15 8 -0.001764978 0.002921717 -0.000529193 16 1 -0.000016830 0.000148340 0.000028539 17 1 -0.000200938 -0.000382342 0.000353260 18 1 -0.000053693 0.000685907 0.000935242 19 1 0.002629211 -0.004947969 -0.000648709 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287115 RMS 0.002458356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010802234 RMS 0.002048420 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 2 4 6 5 DE= 4.47D-04 DEPred=-4.37D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.73D-01 DXMaxT set to 2.07D-01 ITU= -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.01172 0.01270 0.01852 0.02027 Eigenvalues --- 0.02127 0.02157 0.02180 0.02207 0.02214 Eigenvalues --- 0.02232 0.02256 0.02559 0.07388 0.09786 Eigenvalues --- 0.10515 0.15988 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16058 0.16139 0.19105 0.22043 Eigenvalues --- 0.22320 0.23434 0.24574 0.24945 0.25000 Eigenvalues --- 0.25136 0.32324 0.32613 0.34612 0.34909 Eigenvalues --- 0.35285 0.35445 0.35510 0.35681 0.35866 Eigenvalues --- 0.41110 0.42622 0.45168 0.46005 0.47002 Eigenvalues --- 0.48521 0.49768 0.51025 0.54587 0.58878 Eigenvalues --- 0.98470 RFO step: Lambda=-3.04799770D-04 EMin= 3.98881209D-03 Quartic linear search produced a step of -0.59427. Iteration 1 RMS(Cart)= 0.09540239 RMS(Int)= 0.00509170 Iteration 2 RMS(Cart)= 0.00937717 RMS(Int)= 0.00013349 Iteration 3 RMS(Cart)= 0.00011385 RMS(Int)= 0.00011913 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67577 0.00780 0.01416 0.00276 0.01692 2.69269 R2 2.05834 0.00007 -0.00118 0.00080 -0.00039 2.05795 R3 2.06545 0.00058 -0.00413 0.00435 0.00022 2.06567 R4 2.04893 0.00434 0.00125 0.00614 0.00739 2.05633 R5 2.55653 0.00244 0.00108 0.00070 0.00178 2.55831 R6 2.66827 -0.00200 0.00167 -0.00204 -0.00036 2.66790 R7 2.63512 -0.00051 0.00356 -0.00156 0.00198 2.63711 R8 2.61360 0.00010 0.00021 0.00014 0.00036 2.61397 R9 2.58861 -0.00082 0.00357 -0.00150 0.00207 2.59068 R10 2.64034 0.00065 -0.00088 0.00070 -0.00017 2.64017 R11 2.05165 -0.00003 0.00022 -0.00008 0.00013 2.05178 R12 2.63714 -0.00004 -0.00015 0.00019 0.00005 2.63719 R13 2.78020 0.00041 -0.00152 0.00086 -0.00067 2.77953 R14 2.61745 0.00100 -0.00223 0.00137 -0.00087 2.61658 R15 2.04855 0.00008 0.00007 0.00003 0.00010 2.04865 R16 2.04580 -0.00002 0.00000 0.00000 0.00001 2.04580 R17 2.29143 -0.00040 0.00056 -0.00029 0.00028 2.29170 R18 2.09704 0.00001 0.00016 -0.00003 0.00012 2.09716 R19 1.82226 -0.00004 -0.00010 -0.00003 -0.00013 1.82214 A1 1.85051 0.00031 -0.01193 0.00766 -0.00421 1.84630 A2 1.93875 0.00005 -0.00036 0.00257 0.00223 1.94098 A3 1.97444 -0.00521 -0.01250 -0.00178 -0.01422 1.96022 A4 1.89865 0.00083 0.00872 -0.00408 0.00466 1.90331 A5 1.90896 0.00178 0.00550 -0.00274 0.00286 1.91182 A6 1.89108 0.00240 0.01062 -0.00173 0.00890 1.89998 A7 2.11881 -0.01080 0.01593 -0.01598 -0.00005 2.11876 A8 2.16445 -0.00584 0.02363 -0.01609 0.00763 2.17208 A9 2.03908 0.00468 -0.01819 0.01274 -0.00529 2.03379 A10 2.07628 0.00121 -0.00380 0.00293 -0.00073 2.07555 A11 2.08806 0.00020 -0.00136 0.00070 -0.00066 2.08740 A12 2.05841 -0.00261 0.01061 -0.00676 0.00379 2.06220 A13 2.13606 0.00244 -0.00898 0.00647 -0.00259 2.13347 A14 2.10992 -0.00068 0.00572 -0.00279 0.00298 2.11290 A15 2.10293 0.00043 -0.00368 0.00187 -0.00183 2.10110 A16 2.06984 0.00027 -0.00181 0.00097 -0.00086 2.06899 A17 2.08343 0.00044 -0.00324 0.00193 -0.00127 2.08216 A18 2.10240 -0.00013 0.00108 -0.00066 0.00040 2.10279 A19 2.09735 -0.00031 0.00216 -0.00126 0.00087 2.09823 A20 2.09403 -0.00037 -0.00040 -0.00007 -0.00047 2.09356 A21 2.09230 0.00013 0.00099 -0.00033 0.00066 2.09296 A22 2.09666 0.00025 -0.00051 0.00044 -0.00007 2.09659 A23 2.11113 -0.00071 0.00481 -0.00251 0.00228 2.11340 A24 2.05170 0.00041 -0.00324 0.00163 -0.00160 2.05009 A25 2.12032 0.00030 -0.00156 0.00093 -0.00063 2.11969 A26 2.18224 -0.00008 0.00052 -0.00006 0.00041 2.18265 A27 1.99920 0.00010 -0.00004 0.00027 0.00019 1.99938 A28 2.10147 0.00002 -0.00041 0.00011 -0.00034 2.10113 A29 1.90707 -0.00012 -0.00392 0.00152 -0.00240 1.90468 D1 -2.69344 -0.00117 -0.13890 0.03807 -0.10090 -2.79433 D2 -0.63358 0.00003 -0.13568 0.03906 -0.09662 -0.73021 D3 1.49765 -0.00056 -0.13113 0.03743 -0.09363 1.40401 D4 -0.89234 0.00246 0.28495 -0.06405 0.22083 -0.67151 D5 2.33866 0.00162 0.25475 -0.05870 0.19612 2.53478 D6 3.14092 0.00018 0.00181 0.00717 0.00948 -3.13279 D7 -0.03840 0.00111 0.01196 0.01917 0.03149 -0.00690 D8 -0.09187 0.00119 0.03234 0.00215 0.03453 -0.05733 D9 3.01200 0.00212 0.04249 0.01415 0.05655 3.06855 D10 3.11120 -0.00039 0.01020 -0.01028 0.00047 3.11167 D11 -0.03984 -0.00011 0.01228 -0.00498 0.00776 -0.03208 D12 0.05430 -0.00079 -0.01907 -0.00415 -0.02327 0.03102 D13 -3.09674 -0.00051 -0.01699 0.00115 -0.01599 -3.11273 D14 0.06380 -0.00077 -0.02273 0.00172 -0.02087 0.04294 D15 -3.11188 -0.00030 -0.01206 0.00330 -0.00871 -3.12059 D16 -3.03832 -0.00163 -0.03359 -0.01054 -0.04397 -3.08228 D17 0.06918 -0.00116 -0.02292 -0.00895 -0.03181 0.03737 D18 -3.12625 -0.00056 -0.00326 -0.00908 -0.01230 -3.13855 D19 -0.02349 0.00034 0.00729 0.00313 0.01039 -0.01310 D20 0.00321 -0.00016 -0.00039 -0.00396 -0.00441 -0.00120 D21 -3.13906 -0.00012 -0.00213 -0.00101 -0.00320 3.14093 D22 -3.10492 -0.00062 -0.01085 -0.00554 -0.01633 -3.12125 D23 0.03600 -0.00058 -0.01258 -0.00259 -0.01512 0.02088 D24 -0.04170 0.00063 0.01389 0.00210 0.01593 -0.02577 D25 3.12091 0.00025 0.00793 0.00002 0.00799 3.12891 D26 3.10057 0.00059 0.01562 -0.00084 0.01472 3.11529 D27 -0.02001 0.00021 0.00966 -0.00292 0.00679 -0.01322 D28 0.00890 0.00098 -0.00667 0.00943 0.00275 0.01165 D29 -3.10707 -0.00105 -0.00998 -0.00521 -0.01519 -3.12226 D30 -3.13337 0.00102 -0.00843 0.01240 0.00397 -3.12940 D31 0.03385 -0.00101 -0.01174 -0.00223 -0.01397 0.01987 D32 0.01240 -0.00011 -0.00396 0.00200 -0.00186 0.01054 D33 -3.11937 -0.00040 -0.00611 -0.00352 -0.00944 -3.12881 D34 3.13292 0.00026 0.00203 0.00407 0.00609 3.13902 D35 0.00115 -0.00003 -0.00013 -0.00144 -0.00148 -0.00033 Item Value Threshold Converged? Maximum Force 0.010802 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.394917 0.001800 NO RMS Displacement 0.100382 0.001200 NO Predicted change in Energy=-4.969992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037037 0.155525 0.045959 2 8 0 0.023614 -0.263452 1.407815 3 6 0 1.127835 -0.169780 2.185434 4 6 0 2.442443 -0.428158 1.740230 5 6 0 3.498911 -0.311450 2.625463 6 6 0 3.282374 0.008914 3.968005 7 6 0 1.977954 0.215145 4.419103 8 6 0 0.918271 0.131482 3.531813 9 1 0 -0.101965 0.298545 3.853087 10 1 0 1.797459 0.452589 5.461366 11 6 0 4.415163 0.128967 4.898500 12 8 0 5.581019 -0.019366 4.599405 13 1 0 4.129862 0.367676 5.944069 14 1 0 4.516942 -0.488172 2.291928 15 8 0 2.620525 -0.807736 0.434988 16 1 0 3.560084 -0.951994 0.273237 17 1 0 -1.005635 0.313892 -0.225560 18 1 0 0.583461 1.094687 -0.073502 19 1 0 0.474913 -0.592374 -0.612074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424911 0.000000 3 C 2.423430 1.353798 0.000000 4 C 2.999536 2.447113 1.411792 0.000000 5 C 4.342405 3.682752 2.415719 1.383251 0.000000 6 C 5.092754 4.153104 2.802058 2.420639 1.397118 7 C 4.784882 3.621651 2.420774 2.793912 2.409928 8 C 3.595599 2.338323 1.395498 2.417864 2.770806 9 H 3.812348 2.512163 2.124336 3.386188 3.852981 10 H 5.702102 4.482245 3.401098 3.877959 3.394265 11 C 6.535736 5.623574 4.272763 3.765194 2.490016 12 O 7.176363 6.413312 5.067616 4.265285 2.883909 13 H 7.182195 6.151195 4.840285 4.599239 3.445643 14 H 5.052551 4.584992 3.405695 2.147445 1.085755 15 O 2.784533 2.826055 2.387294 1.370931 2.411648 16 H 3.700015 3.777298 3.191268 1.917184 2.438649 17 H 1.089021 2.015091 3.255537 4.037847 5.367524 18 H 1.093104 2.086209 2.645375 3.010730 4.214438 19 H 1.088161 2.095665 2.903608 3.071070 4.439046 6 7 8 9 10 6 C 0.000000 7 C 1.395540 0.000000 8 C 2.407129 1.384634 0.000000 9 H 3.398653 2.157173 1.082593 0.000000 10 H 2.152196 1.084099 2.144587 2.493612 0.000000 11 C 1.470866 2.485404 3.754477 4.639622 2.697021 12 O 2.383954 3.615187 4.785784 5.740589 3.909097 13 H 2.179857 2.641873 4.023566 4.720735 2.383341 14 H 2.140207 3.386146 3.856387 4.938668 4.280882 15 O 3.686078 4.163215 3.656519 4.507684 5.246936 16 H 3.827764 4.588415 4.332599 5.271601 5.656534 17 H 6.005498 5.521272 4.225226 4.177584 6.341742 18 H 4.979639 4.785572 3.746753 4.064696 5.702705 19 H 5.405599 5.312622 4.229933 4.589573 6.302995 11 12 13 14 15 11 C 0.000000 12 O 1.212716 0.000000 13 H 1.109772 2.015882 0.000000 14 H 2.680567 2.583891 3.771001 0.000000 15 O 4.901131 5.169954 5.831781 2.673340 0.000000 16 H 4.826251 4.865152 5.850172 2.281627 0.964233 17 H 7.461584 8.171619 8.027486 6.122083 3.852714 18 H 6.351013 6.932010 7.022583 4.855200 2.833267 19 H 6.812659 7.318481 7.567256 4.978160 2.397158 16 17 18 19 16 H 0.000000 17 H 4.764142 0.000000 18 H 3.628968 1.777073 0.000000 19 H 3.229765 1.778408 1.774265 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 3.417393 -0.143825 0.440160 2 8 0 2.490544 0.716391 -0.216616 3 6 0 1.154809 0.516751 -0.123198 4 6 0 0.534846 -0.751635 -0.124383 5 6 0 -0.842701 -0.838876 -0.034170 6 6 0 -1.636575 0.310037 0.007069 7 6 0 -1.026197 1.564042 -0.042335 8 6 0 0.353934 1.659332 -0.100375 9 1 0 0.853164 2.619557 -0.127686 10 1 0 -1.633261 2.462021 -0.022906 11 6 0 -3.100410 0.202433 0.102223 12 8 0 -3.719887 -0.838374 0.162623 13 1 0 -3.634897 1.174994 0.108725 14 1 0 -1.331454 -1.808200 -0.014341 15 8 0 1.332227 -1.861311 -0.235081 16 1 0 0.778483 -2.650619 -0.224857 17 1 0 4.346929 0.419397 0.508794 18 1 0 3.077481 -0.395578 1.448106 19 1 0 3.589890 -1.064775 -0.113184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6439023 0.6767594 0.5475210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.7260055645 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= 345 RedAO= T EigKep= 1.55D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004156 0.000915 0.000373 Ang= 0.49 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999941 -0.010233 -0.000387 -0.003617 Ang= -1.24 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) = -535.481869942 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0038 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 0.000642651 0.003711885 -0.006781191 2 8 -0.003442299 -0.002790515 0.003628289 3 6 0.001794098 -0.000144530 0.000283635 4 6 0.000721277 0.000715866 -0.000020730 5 6 0.000083615 -0.000411510 -0.000538258 6 6 -0.000515263 0.000762509 -0.000035552 7 6 0.000608436 -0.000021214 0.000081857 8 6 -0.000457432 -0.000085086 -0.000727201 9 1 0.000033402 0.000227146 0.000031323 10 1 0.000012267 0.000150605 -0.000024347 11 6 0.000140961 -0.001223137 0.000336582 12 8 -0.000117696 0.000300377 -0.000058649 13 1 0.000000606 0.000361091 -0.000080787 14 1 -0.000013873 -0.000142705 0.000128043 15 8 0.000503811 0.000114911 0.000345930 16 1 0.000131893 -0.000047966 0.000095678 17 1 -0.000237567 -0.000137835 0.001222174 18 1 -0.000125094 -0.000174891 0.000985466 19 1 0.000236206 -0.001165002 0.001127738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006781191 RMS 0.001372929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955783 RMS 0.000758848 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 DE= -3.40D-04 DEPred=-4.97D-04 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 3.4777D-01 1.2689D+00 Trust test= 6.84D-01 RLast= 4.23D-01 DXMaxT set to 3.48D-01 ITU= 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.01173 0.01260 0.01853 0.02027 Eigenvalues --- 0.02106 0.02157 0.02186 0.02207 0.02227 Eigenvalues --- 0.02239 0.02261 0.02500 0.07261 0.09877 Eigenvalues --- 0.10545 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16002 0.16060 0.16181 0.20189 0.22044 Eigenvalues --- 0.22360 0.23436 0.24599 0.24998 0.25000 Eigenvalues --- 0.29304 0.32550 0.32616 0.34845 0.35109 Eigenvalues --- 0.35285 0.35499 0.35681 0.35863 0.37175 Eigenvalues --- 0.42223 0.42556 0.44121 0.45599 0.46391 Eigenvalues --- 0.47368 0.48581 0.50068 0.54585 0.55952 Eigenvalues --- 0.98457 RFO step: Lambda=-2.07912400D-04 EMin= 1.59892441D-03 Quartic linear search produced a step of 0.19925. Iteration 1 RMS(Cart)= 0.05121163 RMS(Int)= 0.00184426 Iteration 2 RMS(Cart)= 0.00357140 RMS(Int)= 0.00002798 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00002737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69269 0.00396 -0.00138 0.00774 0.00636 2.69906 R2 2.05795 -0.00010 0.00032 0.00028 0.00060 2.05855 R3 2.06567 -0.00032 0.00143 0.00140 0.00283 2.06850 R4 2.05633 0.00021 0.00105 0.00211 0.00317 2.05949 R5 2.55831 0.00232 -0.00001 0.00431 0.00430 2.56261 R6 2.66790 0.00124 -0.00063 0.00256 0.00194 2.66984 R7 2.63711 -0.00036 -0.00080 -0.00200 -0.00279 2.63432 R8 2.61397 -0.00025 0.00000 -0.00032 -0.00032 2.61365 R9 2.59068 -0.00036 -0.00078 -0.00177 -0.00255 2.58813 R10 2.64017 0.00005 0.00026 0.00030 0.00056 2.64073 R11 2.05178 -0.00003 -0.00005 -0.00014 -0.00019 2.05159 R12 2.63719 -0.00050 0.00006 -0.00110 -0.00105 2.63614 R13 2.77953 0.00010 0.00038 0.00093 0.00131 2.78084 R14 2.61658 0.00025 0.00057 0.00125 0.00182 2.61840 R15 2.04865 0.00001 -0.00000 -0.00002 -0.00002 2.04863 R16 2.04580 0.00001 0.00000 0.00006 0.00006 2.04586 R17 2.29170 -0.00014 -0.00013 -0.00029 -0.00042 2.29128 R18 2.09716 0.00000 -0.00003 -0.00001 -0.00004 2.09713 R19 1.82214 0.00012 0.00001 0.00024 0.00024 1.82238 A1 1.84630 -0.00133 0.00316 -0.00197 0.00118 1.84748 A2 1.94098 -0.00067 0.00057 -0.00161 -0.00105 1.93993 A3 1.96022 -0.00185 0.00136 -0.00454 -0.00319 1.95703 A4 1.90331 0.00095 -0.00199 0.00052 -0.00148 1.90182 A5 1.91182 0.00141 -0.00127 0.00291 0.00162 1.91344 A6 1.89998 0.00152 -0.00179 0.00468 0.00289 1.90287 A7 2.11876 -0.00157 -0.00535 -0.00896 -0.01431 2.10445 A8 2.17208 0.00205 -0.00640 -0.00081 -0.00724 2.16484 A9 2.03379 -0.00163 0.00504 0.00040 0.00539 2.03919 A10 2.07555 -0.00041 0.00113 0.00016 0.00127 2.07682 A11 2.08740 0.00003 0.00032 0.00087 0.00119 2.08859 A12 2.06220 0.00097 -0.00280 0.00033 -0.00249 2.05971 A13 2.13347 -0.00101 0.00250 -0.00134 0.00114 2.13461 A14 2.11290 0.00000 -0.00132 -0.00176 -0.00309 2.10981 A15 2.10110 0.00009 0.00087 0.00177 0.00263 2.10373 A16 2.06899 -0.00009 0.00044 -0.00005 0.00038 2.06937 A17 2.08216 0.00010 0.00083 0.00147 0.00229 2.08445 A18 2.10279 -0.00004 -0.00028 -0.00047 -0.00075 2.10204 A19 2.09823 -0.00006 -0.00055 -0.00099 -0.00154 2.09669 A20 2.09356 0.00008 0.00004 0.00019 0.00023 2.09379 A21 2.09296 -0.00004 -0.00020 -0.00039 -0.00059 2.09238 A22 2.09659 -0.00004 0.00016 0.00022 0.00038 2.09696 A23 2.11340 0.00020 -0.00116 -0.00055 -0.00170 2.11171 A24 2.05009 -0.00002 0.00077 0.00104 0.00181 2.05190 A25 2.11969 -0.00018 0.00040 -0.00050 -0.00011 2.11958 A26 2.18265 -0.00003 -0.00009 -0.00010 -0.00021 2.18244 A27 1.99938 -0.00001 0.00005 0.00017 0.00020 1.99958 A28 2.10113 0.00004 0.00007 -0.00001 0.00003 2.10116 A29 1.90468 -0.00019 0.00084 0.00056 0.00139 1.90607 D1 -2.79433 0.00006 0.02647 0.03718 0.06365 -2.73069 D2 -0.73021 0.00006 0.02624 0.03578 0.06202 -0.66819 D3 1.40401 0.00021 0.02531 0.03741 0.06271 1.46673 D4 -0.67151 -0.00053 -0.05154 -0.08403 -0.13555 -0.80706 D5 2.53478 -0.00068 -0.04634 -0.07945 -0.12581 2.40897 D6 -3.13279 0.00025 0.00128 0.01217 0.01335 -3.11944 D7 -0.00690 -0.00002 0.00227 0.00204 0.00421 -0.00269 D8 -0.05733 0.00036 -0.00396 0.00750 0.00354 -0.05379 D9 3.06855 0.00010 -0.00298 -0.00263 -0.00559 3.06296 D10 3.11167 0.00006 -0.00333 -0.00731 -0.01076 3.10091 D11 -0.03208 -0.00004 -0.00257 -0.00882 -0.01149 -0.04357 D12 0.03102 -0.00018 0.00176 -0.00296 -0.00119 0.02983 D13 -3.11273 -0.00028 0.00251 -0.00447 -0.00192 -3.11465 D14 0.04294 -0.00027 0.00346 -0.00650 -0.00307 0.03987 D15 -3.12059 -0.00030 0.00231 -0.00891 -0.00661 -3.12720 D16 -3.08228 -0.00001 0.00250 0.00404 0.00650 -3.07578 D17 0.03737 -0.00004 0.00135 0.00164 0.00297 0.04034 D18 -3.13855 0.00018 -0.00136 0.00670 0.00533 -3.13322 D19 -0.01310 -0.00008 -0.00038 -0.00370 -0.00406 -0.01716 D20 -0.00120 0.00000 -0.00075 0.00076 0.00002 -0.00118 D21 3.14093 -0.00011 0.00008 -0.00284 -0.00275 3.13818 D22 -3.12125 0.00003 0.00038 0.00309 0.00346 -3.11778 D23 0.02088 -0.00008 0.00121 -0.00050 0.00069 0.02157 D24 -0.02577 0.00018 -0.00148 0.00391 0.00244 -0.02333 D25 3.12891 0.00010 -0.00107 0.00167 0.00059 3.12950 D26 3.11529 0.00029 -0.00230 0.00749 0.00520 3.12049 D27 -0.01322 0.00021 -0.00189 0.00525 0.00336 -0.00986 D28 0.01165 0.00033 0.00279 0.00562 0.00840 0.02005 D29 -3.12226 -0.00030 0.00032 -0.00369 -0.00337 -3.12563 D30 -3.12940 0.00022 0.00362 0.00199 0.00561 -3.12379 D31 0.01987 -0.00041 0.00115 -0.00731 -0.00616 0.01371 D32 0.01054 -0.00010 0.00095 -0.00280 -0.00187 0.00867 D33 -3.12881 0.00000 0.00017 -0.00123 -0.00111 -3.12992 D34 3.13902 -0.00003 0.00053 -0.00056 -0.00002 3.13899 D35 -0.00033 0.00007 -0.00025 0.00101 0.00074 0.00040 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.198777 0.001800 NO RMS Displacement 0.051690 0.001200 NO Predicted change in Energy=-1.348665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025927 0.192146 0.063763 2 8 0 0.040021 -0.343309 1.387799 3 6 0 1.137479 -0.211774 2.173431 4 6 0 2.456987 -0.467301 1.737936 5 6 0 3.509392 -0.329100 2.624652 6 6 0 3.281870 0.014371 3.959952 7 6 0 1.974846 0.221380 4.401332 8 6 0 0.918463 0.113016 3.511279 9 1 0 -0.104126 0.279190 3.825557 10 1 0 1.789036 0.477077 5.438316 11 6 0 4.408614 0.154621 4.896042 12 8 0 5.577151 0.012902 4.605228 13 1 0 4.116076 0.414165 5.934604 14 1 0 4.530133 -0.508920 2.301551 15 8 0 2.639368 -0.875979 0.443537 16 1 0 3.579781 -1.019932 0.285761 17 1 0 -1.023751 0.344643 -0.184391 18 1 0 0.544984 1.154931 0.021559 19 1 0 0.478016 -0.487186 -0.658643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428280 0.000000 3 C 2.418554 1.356073 0.000000 4 C 3.024530 2.445341 1.412817 0.000000 5 C 4.354811 3.683278 2.417299 1.383083 0.000000 6 C 5.080655 4.153732 2.800216 2.418635 1.397413 7 C 4.755381 3.625438 2.419163 2.792923 2.411317 8 C 3.562057 2.342875 1.394021 2.418381 2.773893 9 H 3.765048 2.520109 2.124182 3.387435 3.856125 10 H 5.663529 4.487625 3.399782 3.876960 3.395033 11 C 6.523823 5.624971 4.271671 3.764208 2.490341 12 O 7.174477 6.413933 5.067031 4.264666 2.883622 13 H 7.158588 6.153164 4.838415 4.597997 3.446199 14 H 5.078096 4.585136 3.408051 2.148797 1.085653 15 O 2.848717 2.816375 2.385240 1.369580 2.411075 16 H 3.761421 3.768581 3.190808 1.916998 2.439798 17 H 1.089339 2.019077 3.246512 4.058341 5.375317 18 H 1.094603 2.089574 2.617153 3.038642 4.214992 19 H 1.089838 2.097729 2.920854 3.108105 4.471494 6 7 8 9 10 6 C 0.000000 7 C 1.394984 0.000000 8 C 2.407640 1.385598 0.000000 9 H 3.398994 2.158005 1.082624 0.000000 10 H 2.151328 1.084086 2.145672 2.494838 0.000000 11 C 1.471559 2.484435 3.755056 4.639642 2.694481 12 O 2.384261 3.614089 4.786452 5.740707 3.906317 13 H 2.180593 2.640635 4.023421 4.719789 2.380205 14 H 2.140628 3.387021 3.859327 4.941667 4.280783 15 O 3.683844 4.160520 3.653856 4.505467 5.244201 16 H 3.828605 4.588529 4.332453 5.271532 5.656557 17 H 5.985234 5.480477 4.181366 4.114569 6.288413 18 H 4.929743 4.700897 3.661041 3.957103 5.598965 19 H 5.426286 5.324088 4.235858 4.586314 6.310427 11 12 13 14 15 11 C 0.000000 12 O 1.212492 0.000000 13 H 1.109753 2.015687 0.000000 14 H 2.680753 2.583693 3.771286 0.000000 15 O 4.900731 5.171107 5.830690 2.676181 0.000000 16 H 4.829206 4.869705 5.852664 2.286419 0.964362 17 H 7.440261 8.162255 7.991542 6.144437 3.911860 18 H 6.299908 6.901953 6.947340 4.883460 2.947729 19 H 6.834913 7.345720 7.584116 5.018254 2.457113 16 17 18 19 16 H 0.000000 17 H 4.824481 0.000000 18 H 3.742970 1.777613 0.000000 19 H 3.285828 1.781056 1.778681 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 3.407582 -0.103350 0.509868 2 8 0 2.497572 0.677643 -0.265965 3 6 0 1.158770 0.498254 -0.146121 4 6 0 0.528081 -0.765938 -0.136069 5 6 0 -0.849168 -0.843104 -0.035317 6 6 0 -1.631072 0.314224 0.009203 7 6 0 -1.011376 1.562720 -0.047510 8 6 0 0.369788 1.647198 -0.119134 9 1 0 0.876080 2.603530 -0.153378 10 1 0 -1.611602 2.465194 -0.024870 11 6 0 -3.096041 0.220669 0.112150 12 8 0 -3.724225 -0.813855 0.184836 13 1 0 -3.621101 1.198278 0.124162 14 1 0 -1.347414 -1.807412 -0.012868 15 8 0 1.316563 -1.879136 -0.257866 16 1 0 0.759140 -2.665939 -0.243250 17 1 0 4.325712 0.480016 0.568013 18 1 0 3.024692 -0.265983 1.522341 19 1 0 3.615816 -1.068936 0.049403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6279916 0.6763062 0.5488494 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4275283785 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= 345 RedAO= T EigKep= 1.61D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.004907 0.000278 0.001761 Ang= 0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.481964033 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0038 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 0.001468746 0.003535872 -0.005255334 2 8 -0.002535301 -0.002072794 0.001922728 3 6 0.001873342 -0.000316690 0.000379164 4 6 -0.000155243 -0.000031009 -0.000233203 5 6 -0.000156899 -0.000257998 -0.000071370 6 6 -0.000338274 0.000396403 0.000000804 7 6 0.000435021 -0.000101797 0.000328104 8 6 -0.000010336 0.000216404 -0.000437200 9 1 0.000046302 0.000103167 -0.000009521 10 1 0.000000785 0.000137580 -0.000003102 11 6 0.000291549 0.000239675 0.000091527 12 8 -0.000189430 -0.000203879 0.000011466 13 1 -0.000048416 -0.000097957 0.000001949 14 1 -0.000025610 -0.000096887 0.000042027 15 8 -0.000572406 0.000796680 -0.000267341 16 1 -0.000046379 0.000014088 0.000066623 17 1 0.000026660 -0.000444730 0.000883076 18 1 -0.000400514 -0.001083239 0.000999665 19 1 0.000336403 -0.000732889 0.001549937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005255334 RMS 0.001101307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451773 RMS 0.000748317 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -9.41D-05 DEPred=-1.35D-04 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.8488D-01 6.5282D-01 Trust test= 6.98D-01 RLast= 2.18D-01 DXMaxT set to 5.85D-01 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00327 0.01170 0.01245 0.01846 0.01985 Eigenvalues --- 0.02030 0.02149 0.02178 0.02207 0.02223 Eigenvalues --- 0.02229 0.02255 0.02418 0.07332 0.09921 Eigenvalues --- 0.10546 0.15953 0.15998 0.15999 0.15999 Eigenvalues --- 0.16022 0.16034 0.16082 0.18604 0.22045 Eigenvalues --- 0.22336 0.23273 0.24258 0.24610 0.24999 Eigenvalues --- 0.25190 0.29907 0.32611 0.33811 0.34928 Eigenvalues --- 0.35285 0.35496 0.35681 0.35853 0.35978 Eigenvalues --- 0.38317 0.42450 0.43947 0.45774 0.46553 Eigenvalues --- 0.47328 0.48552 0.50087 0.54478 0.54763 Eigenvalues --- 0.98443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.10857571D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00287 -0.00287 Iteration 1 RMS(Cart)= 0.01350549 RMS(Int)= 0.00007216 Iteration 2 RMS(Cart)= 0.00010580 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69906 0.00215 0.00002 0.01072 0.01074 2.70980 R2 2.05855 -0.00029 0.00000 -0.00056 -0.00056 2.05799 R3 2.06850 -0.00118 0.00001 -0.00126 -0.00125 2.06725 R4 2.05949 -0.00043 0.00001 0.00097 0.00098 2.06047 R5 2.56261 0.00091 0.00001 0.00354 0.00355 2.56616 R6 2.66984 -0.00102 0.00001 -0.00060 -0.00060 2.66924 R7 2.63432 -0.00016 -0.00001 -0.00110 -0.00111 2.63321 R8 2.61365 -0.00010 -0.00000 -0.00025 -0.00026 2.61339 R9 2.58813 -0.00013 -0.00001 -0.00058 -0.00059 2.58754 R10 2.64073 0.00028 0.00000 0.00057 0.00058 2.64131 R11 2.05159 -0.00002 -0.00000 -0.00011 -0.00011 2.05148 R12 2.63614 -0.00016 -0.00000 -0.00081 -0.00080 2.63533 R13 2.78084 0.00010 0.00000 0.00068 0.00068 2.78153 R14 2.61840 0.00033 0.00001 0.00103 0.00104 2.61944 R15 2.04863 0.00003 -0.00000 0.00004 0.00004 2.04866 R16 2.04586 -0.00003 0.00000 -0.00004 -0.00004 2.04582 R17 2.29128 -0.00016 -0.00000 -0.00018 -0.00018 2.29110 R18 2.09713 -0.00001 -0.00000 0.00002 0.00002 2.09715 R19 1.82238 -0.00006 0.00000 -0.00002 -0.00002 1.82236 A1 1.84748 -0.00072 0.00000 -0.00370 -0.00372 1.84376 A2 1.93993 -0.00080 -0.00000 -0.00432 -0.00434 1.93560 A3 1.95703 -0.00212 -0.00001 -0.00996 -0.00999 1.94703 A4 1.90182 0.00106 -0.00000 0.00484 0.00482 1.90665 A5 1.91344 0.00134 0.00000 0.00606 0.00604 1.91948 A6 1.90287 0.00130 0.00001 0.00730 0.00729 1.91016 A7 2.10445 -0.00445 -0.00004 -0.01544 -0.01548 2.08897 A8 2.16484 -0.00161 -0.00002 -0.00386 -0.00387 2.16097 A9 2.03919 0.00120 0.00002 0.00294 0.00297 2.04215 A10 2.07682 0.00043 0.00000 0.00120 0.00117 2.07799 A11 2.08859 -0.00002 0.00000 -0.00003 -0.00005 2.08854 A12 2.05971 -0.00083 -0.00001 -0.00141 -0.00141 2.05830 A13 2.13461 0.00085 0.00000 0.00151 0.00152 2.13613 A14 2.10981 -0.00006 -0.00001 -0.00046 -0.00049 2.10932 A15 2.10373 0.00004 0.00001 0.00066 0.00067 2.10440 A16 2.06937 0.00003 0.00000 -0.00014 -0.00013 2.06924 A17 2.08445 0.00005 0.00001 0.00081 0.00081 2.08526 A18 2.10204 -0.00003 -0.00000 -0.00033 -0.00033 2.10171 A19 2.09669 -0.00002 -0.00000 -0.00048 -0.00048 2.09621 A20 2.09379 -0.00021 0.00000 -0.00050 -0.00051 2.09329 A21 2.09238 0.00011 -0.00000 0.00020 0.00020 2.09258 A22 2.09696 0.00010 0.00000 0.00031 0.00031 2.09727 A23 2.11171 -0.00016 -0.00000 -0.00033 -0.00035 2.11136 A24 2.05190 0.00011 0.00001 0.00062 0.00063 2.05253 A25 2.11958 0.00006 -0.00000 -0.00029 -0.00028 2.11930 A26 2.18244 -0.00009 -0.00000 -0.00016 -0.00016 2.18227 A27 1.99958 -0.00000 0.00000 0.00012 0.00012 1.99970 A28 2.10116 0.00009 0.00000 0.00003 0.00003 2.10119 A29 1.90607 -0.00011 0.00000 -0.00014 -0.00013 1.90594 D1 -2.73069 -0.00037 0.00018 -0.00580 -0.00561 -2.73629 D2 -0.66819 0.00005 0.00018 -0.00449 -0.00432 -0.67250 D3 1.46673 -0.00036 0.00018 -0.00529 -0.00511 1.46162 D4 -0.80706 0.00066 -0.00039 0.00140 0.00100 -0.80605 D5 2.40897 0.00034 -0.00036 -0.00312 -0.00348 2.40549 D6 -3.11944 0.00003 0.00004 0.01128 0.01133 -3.10811 D7 -0.00269 0.00024 0.00001 0.01446 0.01448 0.01179 D8 -0.05379 0.00038 0.00001 0.01595 0.01597 -0.03782 D9 3.06296 0.00059 -0.00002 0.01913 0.01911 3.08208 D10 3.10091 -0.00004 -0.00003 -0.00623 -0.00625 3.09465 D11 -0.04357 -0.00001 -0.00003 -0.00475 -0.00477 -0.04835 D12 0.02983 -0.00025 -0.00000 -0.01028 -0.01029 0.01955 D13 -3.11465 -0.00022 -0.00001 -0.00880 -0.00881 -3.12346 D14 0.03987 -0.00028 -0.00001 -0.01116 -0.01116 0.02870 D15 -3.12720 -0.00014 -0.00002 -0.00861 -0.00863 -3.13583 D16 -3.07578 -0.00047 0.00002 -0.01444 -0.01441 -3.09019 D17 0.04034 -0.00032 0.00001 -0.01189 -0.01188 0.02846 D18 -3.13322 -0.00009 0.00002 -0.00008 -0.00006 -3.13328 D19 -0.01716 0.00011 -0.00001 0.00316 0.00315 -0.01401 D20 -0.00118 0.00002 0.00000 0.00039 0.00039 -0.00079 D21 3.13818 -0.00002 -0.00001 -0.00310 -0.00311 3.13507 D22 -3.11778 -0.00012 0.00001 -0.00212 -0.00210 -3.11989 D23 0.02157 -0.00016 0.00000 -0.00561 -0.00560 0.01597 D24 -0.02333 0.00013 0.00001 0.00547 0.00547 -0.01786 D25 3.12950 0.00011 0.00000 0.00462 0.00462 3.13412 D26 3.12049 0.00017 0.00001 0.00895 0.00896 3.12945 D27 -0.00986 0.00014 0.00001 0.00810 0.00811 -0.00176 D28 0.02005 -0.00018 0.00002 -0.00134 -0.00131 0.01874 D29 -3.12563 0.00011 -0.00001 -0.00471 -0.00472 -3.13035 D30 -3.12379 -0.00022 0.00002 -0.00485 -0.00483 -3.12862 D31 0.01371 0.00008 -0.00002 -0.00822 -0.00824 0.00547 D32 0.00867 -0.00001 -0.00001 -0.00040 -0.00040 0.00827 D33 -3.12992 -0.00003 -0.00000 -0.00194 -0.00194 -3.13186 D34 3.13899 0.00002 -0.00000 0.00045 0.00045 3.13944 D35 0.00040 -0.00001 0.00000 -0.00109 -0.00109 -0.00068 Item Value Threshold Converged? Maximum Force 0.004452 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.049051 0.001800 NO RMS Displacement 0.013521 0.001200 NO Predicted change in Energy=-1.057322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035491 0.185445 0.064039 2 8 0 0.033178 -0.355046 1.392239 3 6 0 1.131809 -0.213767 2.177784 4 6 0 2.450527 -0.462615 1.737083 5 6 0 3.504626 -0.329446 2.622343 6 6 0 3.279779 0.015434 3.958053 7 6 0 1.974865 0.228465 4.401460 8 6 0 0.915967 0.118203 3.513773 9 1 0 -0.105571 0.287189 3.829896 10 1 0 1.792112 0.489434 5.437694 11 6 0 4.408206 0.146572 4.894004 12 8 0 5.575256 -0.005484 4.602837 13 1 0 4.118570 0.412673 5.931730 14 1 0 4.524468 -0.511863 2.298048 15 8 0 2.629060 -0.856235 0.437818 16 1 0 3.569107 -0.997452 0.275505 17 1 0 -1.012115 0.330714 -0.195640 18 1 0 0.550961 1.149924 0.036060 19 1 0 0.503973 -0.497204 -0.645462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433964 0.000000 3 C 2.414373 1.357951 0.000000 4 C 3.008564 2.444190 1.412501 0.000000 5 C 4.341074 3.683037 2.416872 1.382947 0.000000 6 C 5.071257 4.154645 2.799226 2.418449 1.397719 7 C 4.751446 3.628504 2.418894 2.793340 2.411781 8 C 3.560958 2.346100 1.393435 2.418440 2.774201 9 H 3.769871 2.524656 2.124039 3.387582 3.856416 10 H 5.661651 4.491403 3.399633 3.877426 3.395507 11 C 6.515421 5.626264 4.271121 3.764276 2.490682 12 O 7.164226 6.414418 5.066407 4.264439 2.883542 13 H 7.152130 6.155225 4.837901 4.598213 3.446696 14 H 5.062405 4.584404 3.407852 2.149032 1.085597 15 O 2.819824 2.810820 2.383695 1.369270 2.411695 16 H 3.732346 3.763319 3.189552 1.916633 2.440909 17 H 1.089043 2.020957 3.244382 4.044092 5.364494 18 H 1.093943 2.090994 2.604614 3.016970 4.195418 19 H 1.090356 2.096207 2.906068 3.076815 4.439664 6 7 8 9 10 6 C 0.000000 7 C 1.394558 0.000000 8 C 2.407396 1.386150 0.000000 9 H 3.398658 2.158321 1.082603 0.000000 10 H 2.151086 1.084106 2.146372 2.495420 0.000000 11 C 1.471920 2.484040 3.755207 4.639643 2.693901 12 O 2.384407 3.613599 4.786474 5.740635 3.905651 13 H 2.181003 2.640290 4.023667 4.719833 2.379574 14 H 2.140773 3.387167 3.859566 4.941893 4.280858 15 O 3.684467 4.161130 3.653179 4.504644 5.245004 16 H 3.830249 4.589987 4.332461 5.271362 5.658333 17 H 5.981047 5.483232 4.185978 4.126579 6.294707 18 H 4.910758 4.683300 3.645842 3.945698 5.581608 19 H 5.400023 5.306745 4.224654 4.584282 6.295836 11 12 13 14 15 11 C 0.000000 12 O 1.212396 0.000000 13 H 1.109763 2.015626 0.000000 14 H 2.680680 2.583143 3.771362 0.000000 15 O 4.901896 5.172159 5.831967 2.677988 0.000000 16 H 4.831502 4.871800 5.855190 2.288928 0.964353 17 H 7.437626 8.156707 7.992204 6.130430 3.881787 18 H 6.283683 6.887231 6.930389 4.864861 2.916261 19 H 6.807582 7.314666 7.559937 4.982855 2.412135 16 17 18 19 16 H 0.000000 17 H 4.793078 0.000000 18 H 3.711841 1.779887 0.000000 19 H 3.239364 1.785024 1.783174 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 3.399212 -0.113072 0.502916 2 8 0 2.497537 0.682627 -0.278171 3 6 0 1.157675 0.504030 -0.148156 4 6 0 0.531167 -0.761841 -0.133376 5 6 0 -0.845983 -0.842855 -0.036216 6 6 0 -1.630348 0.312970 0.013365 7 6 0 -1.014120 1.563058 -0.034970 8 6 0 0.367205 1.650922 -0.110011 9 1 0 0.871124 2.608634 -0.139741 10 1 0 -1.616397 2.463941 -0.003998 11 6 0 -3.095954 0.215530 0.108521 12 8 0 -3.722134 -0.820884 0.168926 13 1 0 -3.622970 1.191929 0.130242 14 1 0 -1.342433 -1.808118 -0.018201 15 8 0 1.325307 -1.871855 -0.243412 16 1 0 0.771365 -2.661064 -0.226850 17 1 0 4.324117 0.459300 0.557291 18 1 0 3.009669 -0.265607 1.513707 19 1 0 3.586719 -1.080563 0.036355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6321209 0.6773741 0.5493995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.6509409014 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= 345 RedAO= T EigKep= 1.60D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000849 0.000165 -0.000511 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482080242 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0038 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 0.000661909 0.001075427 -0.002844354 2 8 -0.000772935 -0.000022666 0.000601694 3 6 0.000742375 -0.000549642 -0.000151744 4 6 -0.000065678 0.000212850 0.000166707 5 6 -0.000169635 -0.000020941 -0.000051714 6 6 0.000010741 -0.000062918 0.000147860 7 6 0.000064904 -0.000082793 0.000057889 8 6 -0.000045224 0.000020097 -0.000021242 9 1 0.000013607 0.000013451 -0.000002867 10 1 -0.000017398 0.000065202 -0.000015427 11 6 0.000188124 0.000796509 -0.000162439 12 8 -0.000104005 -0.000348461 0.000036674 13 1 -0.000078180 -0.000257687 0.000025855 14 1 0.000002797 -0.000031421 -0.000000288 15 8 0.000286424 -0.000020421 -0.000088212 16 1 0.000015899 -0.000039423 0.000062732 17 1 0.000068623 -0.000283837 0.000520535 18 1 -0.000409875 -0.001001831 0.000480151 19 1 -0.000392473 0.000538504 0.001238188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844354 RMS 0.000536632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311480 RMS 0.000306764 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.16D-04 DEPred=-1.06D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 9.8364D-01 1.6064D-01 Trust test= 1.10D+00 RLast= 5.35D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00345 0.01152 0.01210 0.01834 0.01986 Eigenvalues --- 0.02064 0.02155 0.02189 0.02205 0.02223 Eigenvalues --- 0.02233 0.02251 0.02368 0.07841 0.10009 Eigenvalues --- 0.10599 0.14723 0.15997 0.15999 0.16000 Eigenvalues --- 0.16005 0.16037 0.16178 0.16447 0.22031 Eigenvalues --- 0.22308 0.23385 0.23481 0.24617 0.25004 Eigenvalues --- 0.25067 0.32136 0.32613 0.33708 0.34927 Eigenvalues --- 0.35285 0.35495 0.35680 0.35854 0.37274 Eigenvalues --- 0.40235 0.42524 0.44211 0.45819 0.46615 Eigenvalues --- 0.47459 0.48566 0.50093 0.54452 0.54776 Eigenvalues --- 0.98436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-4.16024901D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33028 -0.40995 0.07967 Iteration 1 RMS(Cart)= 0.00613723 RMS(Int)= 0.00003088 Iteration 2 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70980 0.00069 0.00304 0.00196 0.00500 2.71480 R2 2.05799 -0.00023 -0.00023 -0.00050 -0.00073 2.05727 R3 2.06725 -0.00109 -0.00064 -0.00221 -0.00285 2.06440 R4 2.06047 -0.00131 0.00007 -0.00308 -0.00301 2.05746 R5 2.56616 0.00065 0.00083 0.00105 0.00188 2.56804 R6 2.66924 0.00013 -0.00035 0.00074 0.00039 2.66963 R7 2.63321 0.00010 -0.00014 0.00036 0.00022 2.63343 R8 2.61339 -0.00006 -0.00006 -0.00006 -0.00012 2.61327 R9 2.58754 0.00008 0.00001 0.00026 0.00027 2.58782 R10 2.64131 -0.00001 0.00015 -0.00013 0.00001 2.64132 R11 2.05148 0.00001 -0.00002 0.00004 0.00002 2.05150 R12 2.63533 -0.00013 -0.00018 -0.00026 -0.00044 2.63490 R13 2.78153 -0.00004 0.00012 -0.00014 -0.00002 2.78151 R14 2.61944 0.00001 0.00020 -0.00010 0.00011 2.61955 R15 2.04866 0.00000 0.00001 0.00000 0.00002 2.04868 R16 2.04582 -0.00001 -0.00002 -0.00002 -0.00004 2.04579 R17 2.29110 -0.00007 -0.00003 -0.00003 -0.00005 2.29105 R18 2.09715 -0.00002 0.00001 -0.00004 -0.00003 2.09712 R19 1.82236 0.00001 -0.00002 0.00004 0.00002 1.82238 A1 1.84376 -0.00059 -0.00132 -0.00285 -0.00419 1.83957 A2 1.93560 -0.00046 -0.00135 -0.00194 -0.00331 1.93229 A3 1.94703 -0.00052 -0.00305 -0.00128 -0.00434 1.94269 A4 1.90665 0.00055 0.00171 0.00215 0.00385 1.91050 A5 1.91948 0.00054 0.00187 0.00197 0.00382 1.92330 A6 1.91016 0.00048 0.00218 0.00192 0.00408 1.91424 A7 2.08897 0.00021 -0.00397 0.00357 -0.00041 2.08856 A8 2.16097 0.00085 -0.00070 0.00466 0.00396 2.16493 A9 2.04215 -0.00067 0.00055 -0.00355 -0.00300 2.03915 A10 2.07799 -0.00018 0.00029 -0.00095 -0.00068 2.07731 A11 2.08854 -0.00007 -0.00011 -0.00028 -0.00041 2.08813 A12 2.05830 0.00047 -0.00027 0.00249 0.00223 2.06053 A13 2.13613 -0.00040 0.00041 -0.00226 -0.00184 2.13429 A14 2.10932 0.00019 0.00009 0.00094 0.00102 2.11034 A15 2.10440 -0.00010 0.00001 -0.00052 -0.00051 2.10389 A16 2.06924 -0.00009 -0.00007 -0.00042 -0.00050 2.06874 A17 2.08526 -0.00007 0.00008 -0.00048 -0.00040 2.08486 A18 2.10171 -0.00002 -0.00005 0.00002 -0.00003 2.10168 A19 2.09621 0.00008 -0.00004 0.00045 0.00041 2.09662 A20 2.09329 -0.00005 -0.00019 -0.00020 -0.00039 2.09289 A21 2.09258 0.00005 0.00011 0.00026 0.00037 2.09295 A22 2.09727 0.00000 0.00007 -0.00006 0.00002 2.09729 A23 2.11136 0.00018 0.00002 0.00098 0.00100 2.11235 A24 2.05253 -0.00008 0.00006 -0.00051 -0.00044 2.05208 A25 2.11930 -0.00009 -0.00008 -0.00047 -0.00055 2.11874 A26 2.18227 -0.00005 -0.00004 -0.00006 -0.00010 2.18217 A27 1.99970 -0.00004 0.00002 -0.00025 -0.00023 1.99947 A28 2.10119 0.00009 0.00001 0.00035 0.00035 2.10154 A29 1.90594 -0.00010 -0.00015 -0.00055 -0.00070 1.90524 D1 -2.73629 -0.00011 -0.00692 -0.00936 -0.01628 -2.75257 D2 -0.67250 -0.00004 -0.00637 -0.00948 -0.01585 -0.68835 D3 1.46162 -0.00012 -0.00668 -0.00929 -0.01598 1.44564 D4 -0.80605 -0.00013 0.01113 -0.00609 0.00504 -0.80101 D5 2.40549 -0.00023 0.00887 -0.00874 0.00013 2.40562 D6 -3.10811 -0.00003 0.00268 -0.00294 -0.00026 -3.10838 D7 0.01179 -0.00008 0.00445 -0.00553 -0.00110 0.01069 D8 -0.03782 0.00005 0.00499 -0.00033 0.00466 -0.03316 D9 3.08208 0.00000 0.00676 -0.00292 0.00383 3.08591 D10 3.09465 0.00013 -0.00121 0.00416 0.00295 3.09760 D11 -0.04835 0.00008 -0.00066 0.00220 0.00153 -0.04682 D12 0.01955 -0.00001 -0.00330 0.00140 -0.00191 0.01764 D13 -3.12346 -0.00006 -0.00276 -0.00057 -0.00332 -3.12678 D14 0.02870 -0.00005 -0.00344 -0.00086 -0.00430 0.02440 D15 -3.13583 -0.00004 -0.00232 -0.00133 -0.00366 -3.13949 D16 -3.09019 -0.00002 -0.00528 0.00180 -0.00349 -3.09368 D17 0.02846 -0.00000 -0.00416 0.00132 -0.00284 0.02561 D18 -3.13328 0.00007 -0.00045 0.00354 0.00309 -3.13019 D19 -0.01401 0.00002 0.00136 0.00089 0.00226 -0.01175 D20 -0.00079 0.00003 0.00013 0.00103 0.00116 0.00038 D21 3.13507 0.00001 -0.00081 -0.00057 -0.00137 3.13370 D22 -3.11989 0.00002 -0.00097 0.00150 0.00053 -3.11936 D23 0.01597 -0.00001 -0.00191 -0.00010 -0.00201 0.01396 D24 -0.01786 0.00000 0.00161 0.00002 0.00163 -0.01623 D25 3.13412 0.00003 0.00148 0.00055 0.00203 3.13615 D26 3.12945 0.00003 0.00255 0.00162 0.00416 3.13361 D27 -0.00176 0.00005 0.00241 0.00215 0.00456 0.00280 D28 0.01874 -0.00032 -0.00110 -0.00468 -0.00578 0.01296 D29 -3.13035 0.00026 -0.00129 0.00048 -0.00081 -3.13116 D30 -3.12862 -0.00034 -0.00204 -0.00629 -0.00834 -3.13696 D31 0.00547 0.00024 -0.00223 -0.00114 -0.00337 0.00210 D32 0.00827 -0.00001 0.00002 -0.00124 -0.00123 0.00704 D33 -3.13186 0.00004 -0.00055 0.00080 0.00024 -3.13162 D34 3.13944 -0.00004 0.00015 -0.00178 -0.00163 3.13782 D35 -0.00068 0.00001 -0.00042 0.00027 -0.00015 -0.00084 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.027120 0.001800 NO RMS Displacement 0.006141 0.001200 NO Predicted change in Energy=-2.082475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031891 0.186590 0.062150 2 8 0 0.030657 -0.353571 1.393341 3 6 0 1.132609 -0.215023 2.176441 4 6 0 2.451973 -0.461885 1.735901 5 6 0 3.505019 -0.329892 2.622488 6 6 0 3.280338 0.016637 3.957807 7 6 0 1.975608 0.231351 4.400215 8 6 0 0.917215 0.119094 3.512089 9 1 0 -0.104243 0.289596 3.827587 10 1 0 1.792309 0.495487 5.435560 11 6 0 4.408512 0.144463 4.894507 12 8 0 5.574743 -0.017429 4.605485 13 1 0 4.118856 0.413036 5.931574 14 1 0 4.524852 -0.514102 2.299147 15 8 0 2.634546 -0.853442 0.436423 16 1 0 3.575112 -0.995433 0.277778 17 1 0 -1.017159 0.317817 -0.197563 18 1 0 0.536609 1.155156 0.038675 19 1 0 0.510820 -0.493510 -0.640341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436608 0.000000 3 C 2.417250 1.358948 0.000000 4 C 3.013098 2.447826 1.412706 0.000000 5 C 4.345653 3.685451 2.416708 1.382882 0.000000 6 C 5.075178 4.156196 2.799941 2.419097 1.397727 7 C 4.753825 3.628535 2.419725 2.793934 2.411308 8 C 3.562363 2.344886 1.393551 2.418235 2.773032 9 H 3.769305 2.521392 2.123848 3.387346 3.855230 10 H 5.662864 4.490418 3.400278 3.878040 3.395291 11 C 6.519835 5.627772 4.271844 3.764637 2.490659 12 O 7.169849 6.416211 5.066740 4.264240 2.883344 13 H 7.155746 6.156023 4.838714 4.598658 3.446562 14 H 5.067723 4.587378 3.407611 2.148673 1.085607 15 O 2.827642 2.818829 2.385593 1.369414 2.410540 16 H 3.741402 3.770892 3.190577 1.916309 2.438345 17 H 1.088658 2.019815 3.246739 4.047356 5.368640 18 H 1.092434 2.089824 2.608189 3.027213 4.206294 19 H 1.088762 2.094278 2.898005 3.068486 4.431484 6 7 8 9 10 6 C 0.000000 7 C 1.394327 0.000000 8 C 2.406971 1.386205 0.000000 9 H 3.398065 2.158025 1.082583 0.000000 10 H 2.151112 1.084115 2.146440 2.494970 0.000000 11 C 1.471912 2.484129 3.755113 4.639433 2.694527 12 O 2.384313 3.613559 4.786097 5.740233 3.906266 13 H 2.180826 2.640376 4.023781 4.719805 2.380262 14 H 2.140479 3.386567 3.858394 4.940706 4.280555 15 O 3.684321 4.162046 3.654418 4.506384 5.245984 16 H 3.828027 4.588889 4.332131 5.271632 5.657203 17 H 5.985506 5.486683 4.188413 4.127474 6.297360 18 H 4.917709 4.684781 3.644570 3.939003 5.580172 19 H 5.391979 5.298890 4.217003 4.577547 6.287838 11 12 13 14 15 11 C 0.000000 12 O 1.212369 0.000000 13 H 1.109748 2.015792 0.000000 14 H 2.680137 2.582277 3.770801 0.000000 15 O 4.900743 5.169599 5.831280 2.675471 0.000000 16 H 4.827847 4.866629 5.851911 2.284649 0.964362 17 H 7.442924 8.163016 7.997126 6.135106 3.886995 18 H 6.292236 6.900254 6.936101 4.878753 2.931554 19 H 6.799526 7.306755 7.551809 4.975285 2.408150 16 17 18 19 16 H 0.000000 17 H 4.799950 0.000000 18 H 3.730241 1.780769 0.000000 19 H 3.238017 1.785784 1.783207 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 3.403616 -0.112676 0.500594 2 8 0 2.498675 0.684135 -0.280442 3 6 0 1.158287 0.501899 -0.150477 4 6 0 0.530373 -0.763450 -0.131648 5 6 0 -0.846837 -0.842154 -0.034388 6 6 0 -1.630358 0.314194 0.016535 7 6 0 -1.012932 1.563425 -0.031983 8 6 0 0.368386 1.649261 -0.110460 9 1 0 0.873167 2.606496 -0.140181 10 1 0 -1.613744 2.465192 0.001879 11 6 0 -3.096122 0.217676 0.110047 12 8 0 -3.723376 -0.818506 0.162182 13 1 0 -3.622148 1.194543 0.133840 14 1 0 -1.344439 -1.806842 -0.016707 15 8 0 1.320888 -1.876507 -0.238803 16 1 0 0.763591 -2.663359 -0.222160 17 1 0 4.330551 0.456935 0.539474 18 1 0 3.019515 -0.252471 1.513676 19 1 0 3.577541 -1.082512 0.037374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6304931 0.6770424 0.5489992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4928935681 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= 345 RedAO= T EigKep= 1.60D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000319 -0.000090 0.000313 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482103977 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0038 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 0.000238368 -0.000122851 -0.000375973 2 8 0.000075173 0.000150343 0.000049897 3 6 0.000091114 -0.000002469 -0.000346685 4 6 -0.000232233 -0.000029945 0.000087957 5 6 -0.000068064 0.000074690 0.000114842 6 6 0.000136398 -0.000122613 0.000019392 7 6 -0.000141483 -0.000063158 -0.000001574 8 6 0.000081008 0.000060441 0.000159777 9 1 -0.000006182 -0.000016378 -0.000022157 10 1 -0.000018076 0.000007889 -0.000005957 11 6 0.000081484 0.000337826 -0.000097857 12 8 -0.000043537 -0.000130973 0.000019687 13 1 -0.000030174 -0.000096948 0.000010878 14 1 0.000011624 0.000005671 -0.000027017 15 8 -0.000031266 -0.000022895 -0.000095223 16 1 -0.000010215 -0.000027542 0.000014659 17 1 0.000068876 -0.000100571 0.000120646 18 1 -0.000084459 -0.000198089 0.000121613 19 1 -0.000118356 0.000297575 0.000253096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375973 RMS 0.000131350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401247 RMS 0.000090368 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.37D-05 DEPred=-2.08D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 9.8364D-01 1.0720D-01 Trust test= 1.14D+00 RLast= 3.57D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00355 0.00975 0.01179 0.01848 0.02000 Eigenvalues --- 0.02096 0.02156 0.02189 0.02209 0.02226 Eigenvalues --- 0.02238 0.02253 0.02503 0.07705 0.10050 Eigenvalues --- 0.10644 0.14206 0.15992 0.15999 0.16000 Eigenvalues --- 0.16002 0.16040 0.16074 0.17348 0.22025 Eigenvalues --- 0.22269 0.23371 0.23618 0.24619 0.25001 Eigenvalues --- 0.25115 0.31894 0.32612 0.33916 0.34922 Eigenvalues --- 0.35285 0.35495 0.35680 0.35840 0.36469 Eigenvalues --- 0.39137 0.42498 0.44362 0.45845 0.46623 Eigenvalues --- 0.47943 0.48563 0.50122 0.54580 0.56856 Eigenvalues --- 0.98429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.91400381D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52638 -0.58182 0.12195 -0.06651 Iteration 1 RMS(Cart)= 0.00637525 RMS(Int)= 0.00003887 Iteration 2 RMS(Cart)= 0.00004271 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71480 -0.00016 0.00246 -0.00173 0.00072 2.71552 R2 2.05727 -0.00011 -0.00031 -0.00006 -0.00037 2.05690 R3 2.06440 -0.00022 -0.00124 0.00054 -0.00070 2.06370 R4 2.05746 -0.00040 -0.00143 0.00025 -0.00118 2.05628 R5 2.56804 -0.00025 0.00108 -0.00111 -0.00003 2.56801 R6 2.66963 -0.00028 0.00037 -0.00100 -0.00064 2.66899 R7 2.63343 0.00010 -0.00001 0.00010 0.00009 2.63352 R8 2.61327 0.00004 -0.00007 0.00012 0.00005 2.61331 R9 2.58782 0.00009 0.00001 0.00005 0.00005 2.58787 R10 2.64132 -0.00004 0.00001 -0.00006 -0.00004 2.64128 R11 2.05150 0.00002 0.00000 0.00005 0.00005 2.05155 R12 2.63490 0.00010 -0.00026 0.00041 0.00015 2.63505 R13 2.78151 -0.00003 0.00004 -0.00003 0.00001 2.78152 R14 2.61955 -0.00007 0.00012 -0.00013 -0.00001 2.61954 R15 2.04868 -0.00000 0.00001 -0.00001 -0.00000 2.04868 R16 2.04579 -0.00000 -0.00001 0.00000 -0.00001 2.04578 R17 2.29105 -0.00003 -0.00005 -0.00002 -0.00006 2.29098 R18 2.09712 -0.00001 -0.00002 0.00000 -0.00002 2.09710 R19 1.82238 -0.00001 0.00003 -0.00003 -0.00000 1.82238 A1 1.83957 -0.00016 -0.00192 0.00051 -0.00141 1.83816 A2 1.93229 -0.00017 -0.00157 -0.00003 -0.00160 1.93069 A3 1.94269 0.00010 -0.00194 0.00183 -0.00011 1.94258 A4 1.91050 0.00012 0.00166 -0.00061 0.00105 1.91154 A5 1.92330 0.00007 0.00178 -0.00063 0.00114 1.92445 A6 1.91424 0.00003 0.00194 -0.00104 0.00089 1.91513 A7 2.08856 -0.00019 -0.00031 -0.00180 -0.00211 2.08645 A8 2.16493 -0.00011 0.00182 -0.00256 -0.00074 2.16419 A9 2.03915 0.00008 -0.00139 0.00192 0.00053 2.03969 A10 2.07731 0.00003 -0.00034 0.00047 0.00013 2.07744 A11 2.08813 -0.00001 -0.00013 0.00006 -0.00007 2.08806 A12 2.06053 -0.00005 0.00109 -0.00131 -0.00022 2.06031 A13 2.13429 0.00007 -0.00098 0.00127 0.00029 2.13458 A14 2.11034 0.00005 0.00036 -0.00023 0.00013 2.11047 A15 2.10389 -0.00005 -0.00013 -0.00001 -0.00014 2.10376 A16 2.06874 -0.00001 -0.00023 0.00023 -0.00000 2.06874 A17 2.08486 -0.00005 -0.00010 0.00001 -0.00009 2.08477 A18 2.10168 -0.00001 -0.00005 -0.00006 -0.00010 2.10157 A19 2.09662 0.00006 0.00014 0.00005 0.00019 2.09681 A20 2.09289 -0.00004 -0.00016 0.00001 -0.00015 2.09274 A21 2.09295 0.00004 0.00015 0.00006 0.00020 2.09315 A22 2.09729 -0.00000 0.00002 -0.00007 -0.00006 2.09723 A23 2.11235 0.00001 0.00043 -0.00040 0.00003 2.11239 A24 2.05208 -0.00003 -0.00015 0.00001 -0.00014 2.05194 A25 2.11874 0.00002 -0.00028 0.00039 0.00011 2.11885 A26 2.18217 -0.00001 -0.00006 -0.00001 -0.00007 2.18210 A27 1.99947 -0.00002 -0.00011 -0.00002 -0.00014 1.99934 A28 2.10154 0.00003 0.00019 0.00003 0.00021 2.10175 A29 1.90524 -0.00001 -0.00027 0.00021 -0.00006 1.90517 D1 -2.75257 -0.00005 -0.00402 -0.00299 -0.00702 -2.75959 D2 -0.68835 -0.00009 -0.00398 -0.00344 -0.00742 -0.69577 D3 1.44564 -0.00010 -0.00396 -0.00352 -0.00748 1.43816 D4 -0.80101 -0.00008 -0.00642 -0.00351 -0.00993 -0.81094 D5 2.40562 -0.00005 -0.00811 -0.00046 -0.00857 2.39705 D6 -3.10838 -0.00001 0.00012 0.00059 0.00071 -3.10767 D7 0.01069 -0.00001 -0.00110 0.00171 0.00061 0.01130 D8 -0.03316 -0.00004 0.00181 -0.00247 -0.00067 -0.03383 D9 3.08591 -0.00003 0.00059 -0.00135 -0.00076 3.08514 D10 3.09760 -0.00001 0.00118 -0.00217 -0.00100 3.09661 D11 -0.04682 -0.00001 0.00031 -0.00113 -0.00083 -0.04765 D12 0.01764 0.00002 -0.00051 0.00084 0.00033 0.01797 D13 -3.12678 0.00002 -0.00139 0.00188 0.00050 -3.12628 D14 0.02440 0.00002 -0.00185 0.00230 0.00045 0.02485 D15 -3.13949 0.00002 -0.00189 0.00209 0.00021 -3.13929 D16 -3.09368 0.00002 -0.00060 0.00116 0.00055 -3.09313 D17 0.02561 0.00002 -0.00064 0.00095 0.00031 0.02592 D18 -3.13019 0.00002 0.00198 -0.00023 0.00175 -3.12844 D19 -0.01175 0.00003 0.00074 0.00091 0.00165 -0.01010 D20 0.00038 0.00001 0.00059 -0.00047 0.00012 0.00050 D21 3.13370 0.00001 -0.00073 0.00060 -0.00013 3.13356 D22 -3.11936 0.00001 0.00063 -0.00026 0.00036 -3.11900 D23 0.01396 0.00001 -0.00070 0.00080 0.00010 0.01406 D24 -0.01623 -0.00002 0.00072 -0.00119 -0.00047 -0.01670 D25 3.13615 -0.00000 0.00085 -0.00062 0.00023 3.13638 D26 3.13361 -0.00003 0.00204 -0.00225 -0.00021 3.13340 D27 0.00280 -0.00001 0.00217 -0.00169 0.00049 0.00329 D28 0.01296 -0.00013 -0.00241 -0.00060 -0.00301 0.00994 D29 -3.13116 0.00009 -0.00039 0.00010 -0.00029 -3.13145 D30 -3.13696 -0.00012 -0.00375 0.00047 -0.00328 -3.14024 D31 0.00210 0.00010 -0.00173 0.00117 -0.00055 0.00155 D32 0.00704 0.00001 -0.00075 0.00099 0.00024 0.00728 D33 -3.13162 0.00001 0.00016 -0.00009 0.00007 -3.13155 D34 3.13782 -0.00001 -0.00088 0.00043 -0.00045 3.13737 D35 -0.00084 -0.00001 0.00003 -0.00066 -0.00063 -0.00146 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.026621 0.001800 NO RMS Displacement 0.006374 0.001200 NO Predicted change in Energy=-2.953256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032138 0.190106 0.063660 2 8 0 0.031778 -0.358377 1.391859 3 6 0 1.133092 -0.217331 2.175382 4 6 0 2.452194 -0.465068 1.735626 5 6 0 3.505068 -0.331384 2.622201 6 6 0 3.280250 0.017228 3.956930 7 6 0 1.975320 0.232211 4.398875 8 6 0 0.917249 0.118631 3.510545 9 1 0 -0.104380 0.289304 3.825381 10 1 0 1.791619 0.498184 5.433678 11 6 0 4.408439 0.146596 4.893411 12 8 0 5.574383 -0.018594 4.605236 13 1 0 4.118667 0.417063 5.929943 14 1 0 4.524958 -0.516115 2.299252 15 8 0 2.634632 -0.859267 0.436898 16 1 0 3.575026 -1.003175 0.278962 17 1 0 -1.017526 0.309924 -0.198257 18 1 0 0.525198 1.164428 0.050046 19 1 0 0.522161 -0.479423 -0.640363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436992 0.000000 3 C 2.416086 1.358931 0.000000 4 C 3.013535 2.447033 1.412369 0.000000 5 C 4.345034 3.684862 2.416387 1.382906 0.000000 6 C 5.073231 4.156109 2.799861 2.419190 1.397704 7 C 4.750981 3.628815 2.419785 2.794011 2.411294 8 C 3.559430 2.345298 1.393599 2.418077 2.772810 9 H 3.765504 2.521916 2.123797 3.387066 3.854998 10 H 5.659309 4.490773 3.400311 3.878118 3.395364 11 C 6.517698 5.627701 4.271770 3.764655 2.490570 12 O 7.168399 6.415739 5.066434 4.264043 2.883111 13 H 7.152937 6.156149 4.838682 4.598650 3.446424 14 H 5.067746 4.586601 3.407253 2.148635 1.085632 15 O 2.830807 2.817391 2.385169 1.369443 2.410782 16 H 3.744640 3.769470 3.190141 1.916294 2.438641 17 H 1.088463 2.018944 3.246124 4.047156 5.368437 18 H 1.092061 2.088747 2.606884 3.034757 4.211064 19 H 1.088136 2.094052 2.893155 3.061136 4.423118 6 7 8 9 10 6 C 0.000000 7 C 1.394409 0.000000 8 C 2.406932 1.386199 0.000000 9 H 3.398096 2.158080 1.082578 0.000000 10 H 2.151308 1.084115 2.146399 2.495008 0.000000 11 C 1.471917 2.484343 3.755198 4.639675 2.695041 12 O 2.384246 3.613688 4.786030 5.740324 3.906748 13 H 2.180731 2.640507 4.023883 4.720130 2.380758 14 H 2.140479 3.386601 3.858199 4.940500 4.280721 15 O 3.684521 4.162125 3.654175 4.505910 5.246061 16 H 3.828260 4.589001 4.331900 5.271207 5.657360 17 H 5.985160 5.486055 4.187500 4.126006 6.296463 18 H 4.916312 4.678055 3.636268 3.926241 5.570566 19 H 5.384127 5.292638 4.212338 4.574534 6.281816 11 12 13 14 15 11 C 0.000000 12 O 1.212336 0.000000 13 H 1.109738 2.015876 0.000000 14 H 2.680005 2.581934 3.770652 0.000000 15 O 4.900883 5.169517 5.831374 2.675714 0.000000 16 H 4.828011 4.866567 5.852027 2.284988 0.964362 17 H 7.442638 8.163010 7.996674 6.135065 3.886990 18 H 6.290765 6.902432 6.931433 4.886843 2.948679 19 H 6.791002 7.297507 7.543703 4.966393 2.401521 16 17 18 19 16 H 0.000000 17 H 4.800364 0.000000 18 H 3.748647 1.780964 0.000000 19 H 3.231015 1.785823 1.782953 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 3.401831 -0.110083 0.505814 2 8 0 2.499019 0.681046 -0.284116 3 6 0 1.158630 0.500511 -0.151982 4 6 0 0.530207 -0.764197 -0.132388 5 6 0 -0.846980 -0.842053 -0.033770 6 6 0 -1.629925 0.314653 0.017246 7 6 0 -1.011850 1.563598 -0.032727 8 6 0 0.369468 1.648447 -0.112154 9 1 0 0.874971 2.605261 -0.142958 10 1 0 -1.611952 2.465827 0.001391 11 6 0 -3.095649 0.218685 0.112038 12 8 0 -3.723316 -0.817305 0.162211 13 1 0 -3.621163 1.195812 0.136086 14 1 0 -1.345016 -1.806530 -0.015296 15 8 0 1.320274 -1.877534 -0.240312 16 1 0 0.762566 -2.664115 -0.224619 17 1 0 4.331275 0.455717 0.533318 18 1 0 3.018673 -0.232110 1.521145 19 1 0 3.568440 -1.086882 0.056208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6293781 0.6771688 0.5492068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5192131108 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= 345 RedAO= T EigKep= 1.60D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000470 0.000017 0.000122 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482108101 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0038 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 -0.000043996 -0.000241002 0.000197194 2 8 0.000116340 0.000190055 -0.000071164 3 6 -0.000055821 -0.000087802 -0.000082072 4 6 -0.000102318 -0.000050186 0.000030037 5 6 0.000025381 0.000040090 0.000055600 6 6 0.000055164 -0.000056596 -0.000036628 7 6 -0.000084994 0.000027019 -0.000021278 8 6 0.000069766 0.000047511 0.000098442 9 1 -0.000007968 -0.000018011 -0.000006324 10 1 -0.000000618 -0.000008465 0.000001715 11 6 0.000014376 0.000030624 -0.000016663 12 8 -0.000009286 -0.000004544 0.000005274 13 1 -0.000000010 -0.000005435 0.000002063 14 1 0.000004172 0.000010003 -0.000009913 15 8 0.000011994 0.000002972 -0.000027517 16 1 -0.000002254 -0.000022959 0.000000543 17 1 0.000025407 -0.000012830 -0.000067468 18 1 -0.000013560 0.000062280 -0.000014372 19 1 -0.000001773 0.000097275 -0.000037469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241002 RMS 0.000065892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124210 RMS 0.000036306 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.12D-06 DEPred=-2.95D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 9.8364D-01 5.8541D-02 Trust test= 1.40D+00 RLast= 1.95D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00363 0.00476 0.01181 0.01849 0.02002 Eigenvalues --- 0.02035 0.02158 0.02190 0.02210 0.02225 Eigenvalues --- 0.02241 0.02254 0.02484 0.07793 0.10072 Eigenvalues --- 0.10646 0.15771 0.15971 0.15999 0.16000 Eigenvalues --- 0.16002 0.16035 0.16494 0.18272 0.22046 Eigenvalues --- 0.22327 0.23444 0.23817 0.24628 0.25002 Eigenvalues --- 0.25435 0.32107 0.32612 0.33809 0.34908 Eigenvalues --- 0.35285 0.35496 0.35681 0.35861 0.37460 Eigenvalues --- 0.41120 0.42559 0.44472 0.45934 0.47122 Eigenvalues --- 0.47713 0.48571 0.50065 0.54578 0.56553 Eigenvalues --- 0.98425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-4.27828320D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04836 -0.83461 -0.27497 0.05345 0.00776 Iteration 1 RMS(Cart)= 0.00758321 RMS(Int)= 0.00005656 Iteration 2 RMS(Cart)= 0.00006027 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71552 -0.00011 0.00112 -0.00076 0.00036 2.71588 R2 2.05690 -0.00001 -0.00051 0.00026 -0.00025 2.05665 R3 2.06370 0.00005 -0.00129 0.00096 -0.00033 2.06336 R4 2.05628 -0.00004 -0.00197 0.00112 -0.00085 2.05543 R5 2.56801 -0.00008 0.00012 -0.00016 -0.00004 2.56797 R6 2.66899 -0.00005 -0.00056 0.00014 -0.00042 2.66857 R7 2.63352 0.00006 0.00023 -0.00004 0.00019 2.63371 R8 2.61331 0.00004 0.00004 0.00006 0.00010 2.61342 R9 2.58787 0.00003 0.00017 -0.00009 0.00008 2.58796 R10 2.64128 -0.00004 -0.00008 -0.00003 -0.00011 2.64117 R11 2.05155 0.00001 0.00006 -0.00002 0.00004 2.05159 R12 2.63505 0.00006 0.00013 0.00006 0.00019 2.63524 R13 2.78152 -0.00000 -0.00004 0.00006 0.00001 2.78153 R14 2.61954 -0.00005 -0.00007 -0.00002 -0.00009 2.61944 R15 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R16 2.04578 0.00000 -0.00002 0.00002 0.00000 2.04578 R17 2.29098 -0.00001 -0.00006 0.00001 -0.00005 2.29093 R18 2.09710 0.00000 -0.00003 0.00002 -0.00001 2.09709 R19 1.82238 0.00000 0.00000 0.00001 0.00001 1.82239 A1 1.83816 0.00007 -0.00216 0.00168 -0.00048 1.83767 A2 1.93069 -0.00001 -0.00211 0.00095 -0.00116 1.92952 A3 1.94258 0.00012 -0.00041 0.00075 0.00034 1.94292 A4 1.91154 -0.00005 0.00164 -0.00121 0.00042 1.91196 A5 1.92445 -0.00007 0.00163 -0.00113 0.00050 1.92495 A6 1.91513 -0.00006 0.00134 -0.00098 0.00036 1.91550 A7 2.08645 0.00008 -0.00124 0.00018 -0.00107 2.08538 A8 2.16419 -0.00006 0.00037 -0.00084 -0.00047 2.16372 A9 2.03969 0.00007 -0.00030 0.00080 0.00050 2.04018 A10 2.07744 -0.00001 -0.00009 0.00007 -0.00002 2.07742 A11 2.08806 0.00001 -0.00017 0.00018 0.00001 2.08807 A12 2.06031 -0.00000 0.00035 -0.00038 -0.00003 2.06028 A13 2.13458 -0.00001 -0.00019 0.00021 0.00002 2.13461 A14 2.11047 0.00000 0.00041 -0.00033 0.00008 2.11055 A15 2.10376 -0.00001 -0.00031 0.00021 -0.00010 2.10365 A16 2.06874 0.00000 -0.00010 0.00012 0.00002 2.06876 A17 2.08477 -0.00001 -0.00025 0.00018 -0.00007 2.08470 A18 2.10157 -0.00000 -0.00009 0.00003 -0.00006 2.10151 A19 2.09681 0.00001 0.00033 -0.00020 0.00013 2.09694 A20 2.09274 -0.00000 -0.00021 0.00012 -0.00009 2.09265 A21 2.09315 0.00000 0.00028 -0.00017 0.00011 2.09327 A22 2.09723 0.00000 -0.00008 0.00005 -0.00003 2.09721 A23 2.11239 0.00001 0.00028 -0.00021 0.00007 2.11246 A24 2.05194 -0.00002 -0.00030 0.00012 -0.00018 2.05176 A25 2.11885 0.00001 0.00001 0.00010 0.00011 2.11896 A26 2.18210 0.00000 -0.00008 0.00005 -0.00004 2.18206 A27 1.99934 -0.00000 -0.00020 0.00012 -0.00009 1.99925 A28 2.10175 -0.00000 0.00029 -0.00017 0.00012 2.10187 A29 1.90517 0.00001 -0.00022 0.00021 -0.00001 1.90517 D1 -2.75959 -0.00006 -0.01099 -0.00090 -0.01190 -2.77149 D2 -0.69577 -0.00008 -0.01138 -0.00089 -0.01227 -0.70805 D3 1.43816 -0.00008 -0.01143 -0.00096 -0.01239 1.42578 D4 -0.81094 -0.00006 -0.00834 -0.00030 -0.00864 -0.81958 D5 2.39705 -0.00006 -0.00777 -0.00097 -0.00874 2.38831 D6 -3.10767 -0.00002 -0.00011 -0.00074 -0.00085 -3.10853 D7 0.01130 -0.00002 -0.00051 -0.00007 -0.00058 0.01072 D8 -0.03383 -0.00002 -0.00071 -0.00002 -0.00073 -0.03456 D9 3.08514 -0.00001 -0.00111 0.00065 -0.00046 3.08469 D10 3.09661 0.00001 0.00005 0.00051 0.00056 3.09716 D11 -0.04765 0.00001 -0.00016 0.00074 0.00058 -0.04707 D12 0.01797 0.00001 0.00058 -0.00010 0.00048 0.01845 D13 -3.12628 0.00001 0.00036 0.00014 0.00050 -3.12578 D14 0.02485 0.00001 0.00026 0.00028 0.00054 0.02539 D15 -3.13929 0.00002 0.00001 0.00054 0.00055 -3.13873 D16 -3.09313 0.00001 0.00067 -0.00041 0.00026 -3.09287 D17 0.02592 0.00001 0.00042 -0.00016 0.00027 0.02619 D18 -3.12844 0.00001 0.00246 -0.00053 0.00193 -3.12650 D19 -0.01010 0.00002 0.00205 0.00016 0.00221 -0.00789 D20 0.00050 -0.00000 0.00035 -0.00043 -0.00008 0.00042 D21 3.13356 0.00000 -0.00022 0.00027 0.00005 3.13361 D22 -3.11900 -0.00000 0.00059 -0.00068 -0.00009 -3.11909 D23 0.01406 0.00000 0.00002 0.00002 0.00004 0.01411 D24 -0.01670 -0.00000 -0.00050 0.00032 -0.00018 -0.01688 D25 3.13638 -0.00001 0.00039 -0.00034 0.00004 3.13642 D26 3.13340 -0.00001 0.00008 -0.00039 -0.00031 3.13309 D27 0.00329 -0.00001 0.00096 -0.00105 -0.00009 0.00321 D28 0.00994 -0.00001 -0.00438 0.00236 -0.00202 0.00792 D29 -3.13145 0.00000 -0.00016 -0.00012 -0.00028 -3.13173 D30 -3.14024 -0.00000 -0.00496 0.00307 -0.00189 3.14105 D31 0.00155 0.00001 -0.00075 0.00060 -0.00015 0.00140 D32 0.00728 -0.00000 0.00003 -0.00005 -0.00002 0.00726 D33 -3.13155 -0.00000 0.00025 -0.00030 -0.00005 -3.13160 D34 3.13737 0.00000 -0.00085 0.00060 -0.00025 3.13712 D35 -0.00146 -0.00000 -0.00063 0.00036 -0.00027 -0.00173 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.031546 0.001800 NO RMS Displacement 0.007583 0.001200 NO Predicted change in Energy=-2.093937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031836 0.194338 0.065222 2 8 0 0.032779 -0.362015 1.390350 3 6 0 1.133515 -0.220159 2.174503 4 6 0 2.452436 -0.469128 1.735614 5 6 0 3.505230 -0.333652 2.622095 6 6 0 3.280329 0.017387 3.956115 7 6 0 1.975238 0.233125 4.397531 8 6 0 0.917421 0.118035 3.509167 9 1 0 -0.104329 0.289151 3.823372 10 1 0 1.791274 0.501037 5.431787 11 6 0 4.408534 0.148658 4.892321 12 8 0 5.574293 -0.018844 4.604846 13 1 0 4.118688 0.421275 5.928265 14 1 0 4.525166 -0.518860 2.299496 15 8 0 2.635021 -0.866007 0.437675 16 1 0 3.575229 -1.012195 0.280709 17 1 0 -1.018136 0.299494 -0.201167 18 1 0 0.509827 1.176030 0.061286 19 1 0 0.535916 -0.462730 -0.639922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437183 0.000000 3 C 2.415486 1.358911 0.000000 4 C 3.014913 2.446512 1.412148 0.000000 5 C 4.345209 3.684551 2.416247 1.382960 0.000000 6 C 5.071792 4.156162 2.799889 2.419241 1.397647 7 C 4.748391 3.629116 2.419880 2.794043 2.411282 8 C 3.556803 2.345726 1.393701 2.417958 2.772665 9 H 3.761812 2.522383 2.123777 3.386853 3.854850 10 H 5.655945 4.491145 3.400393 3.878151 3.395396 11 C 6.516016 5.627773 4.271804 3.764675 2.490483 12 O 7.167459 6.415538 5.066320 4.263946 2.882954 13 H 7.150464 6.156368 4.838742 4.598645 3.446303 14 H 5.068595 4.586142 3.407073 2.148639 1.085653 15 O 2.835423 2.816604 2.384997 1.369488 2.410884 16 H 3.749373 3.768686 3.189944 1.916333 2.438731 17 H 1.088330 2.018649 3.247068 4.048058 5.369592 18 H 1.091884 2.087958 2.608451 3.046908 4.220109 19 H 1.087686 2.094109 2.887378 3.052255 4.412963 6 7 8 9 10 6 C 0.000000 7 C 1.394508 0.000000 8 C 2.406912 1.386150 0.000000 9 H 3.398145 2.158101 1.082580 0.000000 10 H 2.151467 1.084115 2.146340 2.495036 0.000000 11 C 1.471924 2.484528 3.755252 4.639862 2.695411 12 O 2.384205 3.613815 4.785990 5.740410 3.907088 13 H 2.180676 2.640629 4.023940 4.720371 2.381115 14 H 2.140459 3.386645 3.858078 4.940376 4.280841 15 O 3.684594 4.162195 3.654114 4.505705 5.246130 16 H 3.828265 4.589010 4.331778 5.270969 5.657382 17 H 5.986600 5.487506 4.188782 4.126993 6.297903 18 H 4.918112 4.673277 3.629514 3.913699 5.562374 19 H 5.374558 5.285054 4.206872 4.571240 6.274585 11 12 13 14 15 11 C 0.000000 12 O 1.212309 0.000000 13 H 1.109734 2.015919 0.000000 14 H 2.679911 2.581728 3.770549 0.000000 15 O 4.900895 5.169364 5.831376 2.675732 0.000000 16 H 4.827933 4.866329 5.851928 2.285007 0.964366 17 H 7.444134 8.164510 7.998233 6.136059 3.887424 18 H 6.292401 6.908000 6.929284 4.899509 2.971200 19 H 6.780611 7.286279 7.533843 4.955547 2.393760 16 17 18 19 16 H 0.000000 17 H 4.801223 0.000000 18 H 3.772687 1.780974 0.000000 19 H 3.222872 1.785656 1.782669 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 3.400459 -0.107124 0.511609 2 8 0 2.499570 0.677942 -0.286867 3 6 0 1.159044 0.498999 -0.154160 4 6 0 0.529880 -0.765082 -0.133813 5 6 0 -0.847301 -0.842010 -0.033655 6 6 0 -1.629519 0.315112 0.017538 7 6 0 -1.010670 1.563731 -0.033737 8 6 0 0.370591 1.647546 -0.114393 9 1 0 0.876848 2.603929 -0.146272 10 1 0 -1.610067 2.466424 0.000539 11 6 0 -3.095189 0.219921 0.114035 12 8 0 -3.723385 -0.815749 0.163527 13 1 0 -3.620092 1.197364 0.138361 14 1 0 -1.345839 -1.806230 -0.014077 15 8 0 1.319154 -1.878987 -0.242243 16 1 0 0.760796 -2.665134 -0.227689 17 1 0 4.333967 0.452204 0.524903 18 1 0 3.020767 -0.208488 1.530319 19 1 0 3.557143 -1.092277 0.078036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6277657 0.6772159 0.5493657 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5182538592 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= 345 RedAO= T EigKep= 1.61D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000533 -0.000000 0.000158 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482110771 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0038 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 -0.000146082 -0.000274346 0.000526372 2 8 0.000031207 0.000118697 -0.000156930 3 6 -0.000086673 0.000002555 0.000085950 4 6 0.000005279 -0.000069430 -0.000037902 5 6 0.000070895 -0.000004027 0.000006261 6 6 -0.000028676 0.000013040 -0.000064089 7 6 -0.000004859 0.000040973 -0.000007929 8 6 0.000028827 0.000016607 -0.000012577 9 1 -0.000004779 -0.000005519 0.000005082 10 1 0.000011225 -0.000013581 0.000005105 11 6 -0.000029431 -0.000167455 0.000049505 12 8 0.000014044 0.000074777 -0.000008135 13 1 0.000019156 0.000054241 -0.000005318 14 1 -0.000004076 0.000008114 0.000003531 15 8 0.000009366 0.000028082 0.000031257 16 1 0.000000028 -0.000013276 -0.000004601 17 1 -0.000010939 0.000025824 -0.000119491 18 1 0.000034974 0.000233730 -0.000070279 19 1 0.000090515 -0.000069007 -0.000225812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526372 RMS 0.000105188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230019 RMS 0.000054626 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.67D-06 DEPred=-2.09D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 9.8364D-01 7.4840D-02 Trust test= 1.27D+00 RLast= 2.49D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00245 0.00362 0.01175 0.01831 0.01983 Eigenvalues --- 0.02025 0.02158 0.02198 0.02210 0.02225 Eigenvalues --- 0.02243 0.02259 0.02564 0.08322 0.10082 Eigenvalues --- 0.10652 0.15646 0.15987 0.15998 0.16001 Eigenvalues --- 0.16018 0.16040 0.16536 0.17260 0.22038 Eigenvalues --- 0.22322 0.23374 0.23613 0.24633 0.25017 Eigenvalues --- 0.25173 0.32403 0.32614 0.33766 0.34923 Eigenvalues --- 0.35289 0.35496 0.35681 0.35867 0.38253 Eigenvalues --- 0.42538 0.44440 0.45909 0.46334 0.47214 Eigenvalues --- 0.48447 0.49458 0.51440 0.54585 0.60353 Eigenvalues --- 0.98436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-3.68733565D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38047 -1.20857 -0.28733 0.13584 -0.03045 RFO-DIIS coefs: 0.01003 Iteration 1 RMS(Cart)= 0.01078135 RMS(Int)= 0.00011702 Iteration 2 RMS(Cart)= 0.00012475 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71588 -0.00013 0.00020 -0.00055 -0.00035 2.71553 R2 2.05665 0.00004 -0.00034 0.00019 -0.00015 2.05649 R3 2.06336 0.00023 -0.00031 0.00056 0.00025 2.06362 R4 2.05543 0.00023 -0.00104 0.00074 -0.00030 2.05513 R5 2.56797 0.00002 -0.00025 0.00026 0.00002 2.56799 R6 2.66857 0.00007 -0.00076 0.00048 -0.00028 2.66829 R7 2.63371 -0.00002 0.00026 -0.00017 0.00009 2.63380 R8 2.61342 0.00003 0.00016 -0.00001 0.00015 2.61356 R9 2.58796 -0.00003 0.00011 -0.00014 -0.00003 2.58793 R10 2.64117 -0.00002 -0.00015 0.00002 -0.00013 2.64104 R11 2.05159 -0.00001 0.00006 -0.00005 0.00001 2.05160 R12 2.63524 0.00000 0.00033 -0.00017 0.00016 2.63540 R13 2.78153 0.00002 0.00002 0.00006 0.00009 2.78162 R14 2.61944 -0.00000 -0.00014 0.00007 -0.00007 2.61938 R15 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R16 2.04578 0.00001 0.00001 0.00001 0.00002 2.04580 R17 2.29093 0.00000 -0.00008 0.00002 -0.00006 2.29088 R18 2.09709 0.00000 -0.00001 0.00001 -0.00000 2.09709 R19 1.82239 0.00000 0.00001 0.00000 0.00001 1.82240 A1 1.83767 0.00012 -0.00052 0.00043 -0.00008 1.83759 A2 1.92952 0.00007 -0.00158 0.00072 -0.00086 1.92867 A3 1.94292 0.00012 0.00078 0.00028 0.00106 1.94398 A4 1.91196 -0.00012 0.00043 -0.00063 -0.00020 1.91176 A5 1.92495 -0.00012 0.00056 -0.00058 -0.00002 1.92493 A6 1.91550 -0.00008 0.00031 -0.00023 0.00008 1.91558 A7 2.08538 0.00008 -0.00196 0.00076 -0.00120 2.08419 A8 2.16372 -0.00006 -0.00124 0.00034 -0.00090 2.16282 A9 2.04018 0.00007 0.00113 -0.00028 0.00085 2.04104 A10 2.07742 -0.00001 0.00008 -0.00008 0.00000 2.07742 A11 2.08807 0.00002 0.00003 0.00006 0.00009 2.08816 A12 2.06028 0.00000 -0.00034 0.00021 -0.00012 2.06016 A13 2.13461 -0.00002 0.00032 -0.00028 0.00004 2.13464 A14 2.11055 -0.00004 0.00004 -0.00016 -0.00012 2.11043 A15 2.10365 0.00002 -0.00012 0.00015 0.00003 2.10368 A16 2.06876 0.00001 0.00008 0.00001 0.00009 2.06886 A17 2.08470 0.00003 -0.00007 0.00014 0.00007 2.08477 A18 2.10151 0.00001 -0.00010 0.00007 -0.00003 2.10148 A19 2.09694 -0.00003 0.00017 -0.00021 -0.00003 2.09691 A20 2.09265 0.00001 -0.00012 0.00006 -0.00006 2.09259 A21 2.09327 -0.00002 0.00016 -0.00015 0.00001 2.09327 A22 2.09721 0.00001 -0.00004 0.00010 0.00005 2.09726 A23 2.11246 -0.00001 -0.00000 -0.00001 -0.00001 2.11245 A24 2.05176 0.00001 -0.00023 0.00012 -0.00011 2.05166 A25 2.11896 0.00000 0.00023 -0.00011 0.00012 2.11908 A26 2.18206 0.00001 -0.00005 0.00001 -0.00005 2.18202 A27 1.99925 0.00001 -0.00011 0.00011 -0.00001 1.99924 A28 2.10187 -0.00002 0.00016 -0.00011 0.00005 2.10193 A29 1.90517 0.00001 0.00005 0.00001 0.00006 1.90523 D1 -2.77149 -0.00004 -0.01650 -0.00041 -0.01691 -2.78840 D2 -0.70805 -0.00008 -0.01710 -0.00054 -0.01764 -0.72569 D3 1.42578 -0.00004 -0.01728 -0.00013 -0.01741 1.40837 D4 -0.81958 -0.00004 -0.01283 -0.00032 -0.01315 -0.83273 D5 2.38831 -0.00003 -0.01236 0.00001 -0.01235 2.37596 D6 -3.10853 0.00000 -0.00093 0.00072 -0.00021 -3.10874 D7 0.01072 0.00001 -0.00032 0.00050 0.00019 0.01090 D8 -0.03456 -0.00000 -0.00137 0.00037 -0.00100 -0.03557 D9 3.08469 0.00000 -0.00076 0.00016 -0.00061 3.08408 D10 3.09716 -0.00001 0.00024 -0.00044 -0.00020 3.09696 D11 -0.04707 -0.00000 0.00050 -0.00042 0.00008 -0.04698 D12 0.01845 0.00000 0.00074 -0.00014 0.00060 0.01905 D13 -3.12578 0.00001 0.00100 -0.00012 0.00088 -3.12490 D14 0.02539 0.00001 0.00112 -0.00035 0.00077 0.02616 D15 -3.13873 0.00001 0.00111 -0.00023 0.00088 -3.13786 D16 -3.09287 -0.00000 0.00049 -0.00014 0.00036 -3.09252 D17 0.02619 -0.00000 0.00048 -0.00002 0.00046 0.02665 D18 -3.12650 0.00001 0.00256 -0.00017 0.00238 -3.12412 D19 -0.00789 0.00001 0.00318 -0.00039 0.00280 -0.00510 D20 0.00042 -0.00001 -0.00022 0.00010 -0.00012 0.00030 D21 3.13361 -0.00000 0.00017 0.00006 0.00023 3.13384 D22 -3.11909 -0.00001 -0.00020 -0.00002 -0.00022 -3.11931 D23 0.01411 -0.00000 0.00018 -0.00006 0.00012 0.01423 D24 -0.01688 0.00000 -0.00043 0.00014 -0.00029 -0.01717 D25 3.13642 -0.00001 -0.00005 -0.00025 -0.00030 3.13613 D26 3.13309 -0.00000 -0.00081 0.00017 -0.00064 3.13246 D27 0.00321 -0.00001 -0.00043 -0.00021 -0.00064 0.00257 D28 0.00792 0.00007 -0.00276 0.00203 -0.00073 0.00719 D29 -3.13173 -0.00005 -0.00040 0.00020 -0.00020 -3.13194 D30 3.14105 0.00007 -0.00237 0.00199 -0.00038 3.14067 D31 0.00140 -0.00005 -0.00002 0.00016 0.00014 0.00154 D32 0.00726 -0.00000 0.00016 -0.00012 0.00005 0.00730 D33 -3.13160 -0.00001 -0.00011 -0.00014 -0.00025 -3.13184 D34 3.13712 0.00001 -0.00022 0.00027 0.00005 3.13717 D35 -0.00173 0.00000 -0.00049 0.00025 -0.00024 -0.00198 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.045079 0.001800 NO RMS Displacement 0.010788 0.001200 NO Predicted change in Energy=-1.836216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030985 0.199944 0.067706 2 8 0 0.034471 -0.367058 1.388105 3 6 0 1.134301 -0.223432 2.173223 4 6 0 2.453064 -0.474668 1.735634 5 6 0 3.505776 -0.337217 2.622030 6 6 0 3.280541 0.017203 3.955028 7 6 0 1.975322 0.234493 4.395568 8 6 0 0.917822 0.117877 3.507081 9 1 0 -0.104046 0.289874 3.820454 10 1 0 1.791131 0.504771 5.429168 11 6 0 4.408567 0.150860 4.891183 12 8 0 5.574289 -0.018079 4.604524 13 1 0 4.118493 0.426314 5.926311 14 1 0 4.525757 -0.523377 2.300098 15 8 0 2.635709 -0.875223 0.438850 16 1 0 3.575608 -1.024741 0.283133 17 1 0 -1.019006 0.283930 -0.205701 18 1 0 0.486578 1.192347 0.076367 19 1 0 0.554905 -0.438875 -0.639498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436996 0.000000 3 C 2.414489 1.358921 0.000000 4 C 3.017210 2.445802 1.411998 0.000000 5 C 4.345950 3.684212 2.416250 1.383037 0.000000 6 C 5.069939 4.156167 2.799835 2.419166 1.397580 7 C 4.744685 3.629546 2.419882 2.793993 2.411344 8 C 3.552819 2.346387 1.393748 2.417871 2.772711 9 H 3.756253 2.523305 2.123759 3.386710 3.854902 10 H 5.651223 4.491785 3.400424 3.878099 3.395435 11 C 6.513952 5.627834 4.271793 3.764674 2.490443 12 O 7.166483 6.415351 5.066250 4.263924 2.882860 13 H 7.147183 6.156622 4.838723 4.598608 3.446255 14 H 5.070478 4.585610 3.407057 2.148732 1.085660 15 O 2.842239 2.815272 2.384766 1.369472 2.410963 16 H 3.756410 3.767381 3.189752 1.916362 2.438853 17 H 1.088248 2.018370 3.248604 4.049632 5.371734 18 H 1.092019 2.087296 2.611663 3.065807 4.235035 19 H 1.087529 2.094561 2.879847 3.040648 4.399493 6 7 8 9 10 6 C 0.000000 7 C 1.394592 0.000000 8 C 2.406913 1.386115 0.000000 9 H 3.398218 2.158146 1.082589 0.000000 10 H 2.151547 1.084115 2.146340 2.495163 0.000000 11 C 1.471970 2.484615 3.755280 4.639985 2.695488 12 O 2.384192 3.613865 4.785974 5.740478 3.907134 13 H 2.180709 2.640672 4.023941 4.720496 2.381159 14 H 2.140464 3.386751 3.858136 4.940439 4.280929 15 O 3.684527 4.162115 3.653960 4.505435 5.246044 16 H 3.828254 4.588977 4.331656 5.270740 5.657336 17 H 5.989066 5.490002 4.190898 4.128814 6.300586 18 H 4.922520 4.667905 3.620809 3.896342 5.552216 19 H 5.361601 5.274742 4.199500 4.566888 6.264778 11 12 13 14 15 11 C 0.000000 12 O 1.212279 0.000000 13 H 1.109733 2.015923 0.000000 14 H 2.679935 2.581691 3.770570 0.000000 15 O 4.900933 5.169409 5.831370 2.675878 0.000000 16 H 4.828042 4.866469 5.851986 2.285235 0.964372 17 H 7.446777 8.167069 8.000983 6.138010 3.887933 18 H 6.296757 6.917669 6.928164 4.919721 3.004164 19 H 6.766604 7.271249 7.520476 4.941258 2.383900 16 17 18 19 16 H 0.000000 17 H 4.802297 0.000000 18 H 3.807931 1.780889 0.000000 19 H 3.212340 1.785448 1.782700 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 3.398753 -0.102449 0.519205 2 8 0 2.500325 0.673313 -0.290719 3 6 0 1.159596 0.496869 -0.156630 4 6 0 0.529302 -0.766471 -0.135681 5 6 0 -0.847905 -0.842214 -0.033905 6 6 0 -1.628940 0.315619 0.017409 7 6 0 -1.009016 1.563741 -0.035246 8 6 0 0.372224 1.646221 -0.117028 9 1 0 0.879440 2.602060 -0.150224 10 1 0 -1.607600 2.466980 -0.001157 11 6 0 -3.094611 0.221820 0.115922 12 8 0 -3.723656 -0.813256 0.166333 13 1 0 -3.618580 1.199760 0.140380 14 1 0 -1.347231 -1.806007 -0.013034 15 8 0 1.317545 -1.881030 -0.244695 16 1 0 0.758408 -2.666659 -0.231807 17 1 0 4.338210 0.446783 0.512199 18 1 0 3.025500 -0.174478 1.542923 19 1 0 3.541731 -1.099485 0.109087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6258005 0.6772327 0.5495604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5119358710 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= 345 RedAO= T EigKep= 1.61D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000792 -0.000008 0.000226 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482113540 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0038 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 -0.000160442 -0.000158215 0.000507109 2 8 -0.000092970 0.000009736 -0.000152382 3 6 -0.000023720 0.000030146 0.000246176 4 6 0.000095104 -0.000057213 -0.000094963 5 6 0.000068894 -0.000037124 -0.000046406 6 6 -0.000104696 0.000061432 -0.000049980 7 6 0.000089097 0.000045494 0.000021771 8 6 -0.000028217 -0.000008896 -0.000132754 9 1 0.000001953 0.000008445 0.000014002 10 1 0.000015776 -0.000009235 0.000004768 11 6 -0.000041690 -0.000239748 0.000082420 12 8 0.000023534 0.000100363 -0.000014147 13 1 0.000025241 0.000072433 -0.000009747 14 1 -0.000008657 0.000000510 0.000013379 15 8 0.000004491 0.000046859 0.000072996 16 1 0.000003155 -0.000001369 -0.000008560 17 1 -0.000032835 0.000040088 -0.000122412 18 1 0.000036772 0.000253066 -0.000073927 19 1 0.000129210 -0.000156773 -0.000257341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507109 RMS 0.000115861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321669 RMS 0.000064293 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 6 7 8 9 10 11 12 13 DE= -2.77D-06 DEPred=-1.84D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 9.8364D-01 1.0611D-01 Trust test= 1.51D+00 RLast= 3.54D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00364 0.01163 0.01837 0.02003 Eigenvalues --- 0.02115 0.02158 0.02206 0.02215 0.02225 Eigenvalues --- 0.02246 0.02266 0.02569 0.08538 0.10127 Eigenvalues --- 0.10667 0.14543 0.15993 0.15998 0.16001 Eigenvalues --- 0.16018 0.16064 0.16229 0.17233 0.22032 Eigenvalues --- 0.22288 0.23347 0.23709 0.24655 0.25016 Eigenvalues --- 0.25095 0.32117 0.32613 0.33749 0.34934 Eigenvalues --- 0.35290 0.35496 0.35681 0.35868 0.38220 Eigenvalues --- 0.42529 0.44311 0.45084 0.45969 0.47058 Eigenvalues --- 0.48458 0.49237 0.50984 0.54594 0.67704 Eigenvalues --- 0.98450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-3.34037906D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.19214 -1.40797 0.45931 -0.24348 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01265966 RMS(Int)= 0.00016405 Iteration 2 RMS(Cart)= 0.00017609 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71553 -0.00006 -0.00032 -0.00015 -0.00047 2.71506 R2 2.05649 0.00007 -0.00022 0.00015 -0.00006 2.05643 R3 2.06362 0.00025 0.00020 0.00036 0.00056 2.06418 R4 2.05513 0.00032 -0.00046 0.00058 0.00012 2.05525 R5 2.56799 0.00016 0.00002 0.00030 0.00032 2.56831 R6 2.66829 0.00014 -0.00040 0.00027 -0.00013 2.66816 R7 2.63380 -0.00009 0.00009 -0.00021 -0.00013 2.63368 R8 2.61356 -0.00000 0.00016 -0.00004 0.00012 2.61368 R9 2.58793 -0.00007 -0.00004 -0.00014 -0.00018 2.58775 R10 2.64104 0.00002 -0.00014 0.00008 -0.00006 2.64098 R11 2.05160 -0.00001 0.00002 -0.00003 -0.00001 2.05159 R12 2.63540 -0.00005 0.00019 -0.00016 0.00003 2.63543 R13 2.78162 0.00004 0.00010 0.00008 0.00018 2.78180 R14 2.61938 0.00005 -0.00006 0.00014 0.00008 2.61946 R15 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R16 2.04580 0.00000 0.00002 -0.00000 0.00002 2.04581 R17 2.29088 0.00001 -0.00007 0.00001 -0.00006 2.29082 R18 2.09709 0.00000 -0.00001 -0.00000 -0.00001 2.09708 R19 1.82240 0.00000 0.00001 0.00001 0.00002 1.82242 A1 1.83759 0.00013 -0.00034 0.00066 0.00032 1.83792 A2 1.92867 0.00010 -0.00116 0.00050 -0.00066 1.92801 A3 1.94398 0.00005 0.00116 0.00003 0.00119 1.94517 A4 1.91176 -0.00012 -0.00008 -0.00050 -0.00058 1.91118 A5 1.92493 -0.00010 0.00015 -0.00048 -0.00033 1.92459 A6 1.91558 -0.00005 0.00023 -0.00021 0.00003 1.91560 A7 2.08419 0.00004 -0.00171 0.00015 -0.00156 2.08262 A8 2.16282 -0.00004 -0.00115 -0.00012 -0.00127 2.16156 A9 2.04104 0.00004 0.00104 0.00006 0.00110 2.04213 A10 2.07742 0.00000 0.00004 0.00008 0.00012 2.07754 A11 2.08816 0.00000 0.00009 -0.00001 0.00008 2.08824 A12 2.06016 0.00001 -0.00020 -0.00000 -0.00020 2.05996 A13 2.13464 -0.00002 0.00011 0.00001 0.00013 2.13477 A14 2.11043 -0.00005 -0.00013 -0.00012 -0.00025 2.11018 A15 2.10368 0.00003 0.00002 0.00011 0.00014 2.10382 A16 2.06886 0.00001 0.00011 0.00001 0.00012 2.06897 A17 2.08477 0.00004 0.00007 0.00014 0.00021 2.08498 A18 2.10148 0.00001 -0.00005 0.00001 -0.00004 2.10144 A19 2.09691 -0.00005 -0.00002 -0.00015 -0.00017 2.09674 A20 2.09259 0.00001 -0.00009 0.00000 -0.00008 2.09251 A21 2.09327 -0.00002 0.00003 -0.00007 -0.00004 2.09323 A22 2.09726 0.00001 0.00005 0.00007 0.00013 2.09739 A23 2.11245 -0.00001 -0.00002 -0.00006 -0.00009 2.11236 A24 2.05166 0.00002 -0.00012 0.00015 0.00003 2.05168 A25 2.11908 -0.00001 0.00014 -0.00008 0.00006 2.11914 A26 2.18202 0.00001 -0.00006 0.00002 -0.00005 2.18197 A27 1.99924 0.00002 -0.00003 0.00007 0.00004 1.99928 A28 2.10193 -0.00002 0.00009 -0.00008 0.00000 2.10193 A29 1.90523 0.00001 0.00006 0.00009 0.00014 1.90537 D1 -2.78840 -0.00003 -0.01931 -0.00014 -0.01944 -2.80785 D2 -0.72569 -0.00005 -0.02019 -0.00009 -0.02028 -0.74597 D3 1.40837 -0.00001 -0.01990 0.00002 -0.01988 1.38849 D4 -0.83273 -0.00002 -0.01623 0.00002 -0.01621 -0.84894 D5 2.37596 -0.00002 -0.01492 -0.00046 -0.01538 2.36059 D6 -3.10874 0.00002 0.00010 0.00046 0.00056 -3.10818 D7 0.01090 0.00002 0.00049 0.00048 0.00097 0.01187 D8 -0.03557 0.00002 -0.00120 0.00095 -0.00025 -0.03582 D9 3.08408 0.00002 -0.00081 0.00096 0.00015 3.08423 D10 3.09696 -0.00001 -0.00060 -0.00020 -0.00081 3.09616 D11 -0.04698 -0.00001 -0.00023 -0.00013 -0.00036 -0.04734 D12 0.01905 -0.00001 0.00069 -0.00065 0.00005 0.01910 D13 -3.12490 -0.00001 0.00106 -0.00057 0.00049 -3.12441 D14 0.02616 -0.00001 0.00091 -0.00054 0.00037 0.02653 D15 -3.13786 -0.00001 0.00097 -0.00047 0.00051 -3.13735 D16 -3.09252 -0.00001 0.00050 -0.00056 -0.00005 -3.09257 D17 0.02665 -0.00001 0.00057 -0.00048 0.00009 0.02674 D18 -3.12412 -0.00000 0.00285 -0.00054 0.00232 -3.12180 D19 -0.00510 -0.00000 0.00326 -0.00052 0.00273 -0.00236 D20 0.00030 -0.00001 -0.00009 -0.00018 -0.00028 0.00002 D21 3.13384 -0.00001 0.00023 -0.00008 0.00014 3.13398 D22 -3.11931 -0.00001 -0.00015 -0.00026 -0.00041 -3.11972 D23 0.01423 -0.00001 0.00017 -0.00016 0.00001 0.01424 D24 -0.01717 0.00001 -0.00043 0.00049 0.00007 -0.01710 D25 3.13613 -0.00000 -0.00031 0.00013 -0.00018 3.13595 D26 3.13246 0.00001 -0.00074 0.00039 -0.00035 3.13211 D27 0.00257 -0.00000 -0.00063 0.00003 -0.00060 0.00197 D28 0.00719 0.00010 -0.00116 0.00139 0.00023 0.00743 D29 -3.13194 -0.00007 -0.00025 0.00018 -0.00007 -3.13201 D30 3.14067 0.00010 -0.00084 0.00150 0.00066 3.14133 D31 0.00154 -0.00007 0.00007 0.00028 0.00035 0.00190 D32 0.00730 -0.00000 0.00012 -0.00007 0.00004 0.00735 D33 -3.13184 -0.00001 -0.00027 -0.00015 -0.00042 -3.13226 D34 3.13717 0.00001 -0.00000 0.00029 0.00029 3.13746 D35 -0.00198 0.00000 -0.00039 0.00021 -0.00017 -0.00215 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.053568 0.001800 NO RMS Displacement 0.012676 0.001200 NO Predicted change in Energy=-1.658108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029693 0.206138 0.070888 2 8 0 0.036555 -0.373684 1.385423 3 6 0 1.135351 -0.227317 2.171774 4 6 0 2.454029 -0.481048 1.735599 5 6 0 3.506588 -0.341633 2.621969 6 6 0 3.280801 0.016850 3.953755 7 6 0 1.975567 0.236555 4.393103 8 6 0 0.918384 0.118174 3.504406 9 1 0 -0.103562 0.291562 3.816784 10 1 0 1.791198 0.509827 5.425882 11 6 0 4.408494 0.152825 4.890127 12 8 0 5.574259 -0.017251 4.604450 13 1 0 4.118079 0.431557 5.924276 14 1 0 4.526615 -0.529210 2.301024 15 8 0 2.636671 -0.885432 0.440104 16 1 0 3.576222 -1.038392 0.285579 17 1 0 -1.019586 0.265369 -0.211454 18 1 0 0.458309 1.210577 0.094243 19 1 0 0.576603 -0.410528 -0.638668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436747 0.000000 3 C 2.413314 1.359090 0.000000 4 C 3.020081 2.445063 1.411928 0.000000 5 C 4.347052 3.683912 2.416301 1.383101 0.000000 6 C 5.067760 4.156198 2.799648 2.419023 1.397549 7 C 4.740136 3.630193 2.419803 2.793959 2.411481 8 C 3.547753 2.347262 1.393681 2.417840 2.772889 9 H 3.749239 2.524620 2.123723 3.386670 3.855087 10 H 5.645448 4.492736 3.400403 3.878063 3.395508 11 C 6.511667 5.627968 4.271700 3.764675 2.490474 12 O 7.165563 6.415243 5.066157 4.263947 2.882831 13 H 7.143379 6.156983 4.838601 4.598579 3.446299 14 H 5.073120 4.585101 3.407127 2.148869 1.085655 15 O 2.850295 2.813560 2.384483 1.369376 2.411018 16 H 3.764680 3.765732 3.189580 1.916378 2.439066 17 H 1.088215 2.018374 3.250579 4.051438 5.374289 18 H 1.092316 2.086841 2.615733 3.088453 4.253323 19 H 1.087593 2.095221 2.871297 3.027679 4.384211 6 7 8 9 10 6 C 0.000000 7 C 1.394608 0.000000 8 C 2.406905 1.386157 0.000000 9 H 3.398255 2.158228 1.082598 0.000000 10 H 2.151535 1.084114 2.146454 2.495386 0.000000 11 C 1.472064 2.484588 3.755301 4.640039 2.695315 12 O 2.384222 3.613816 4.785980 5.740508 3.906931 13 H 2.180819 2.640620 4.023931 4.720527 2.380944 14 H 2.140503 3.386891 3.858310 4.940621 4.280986 15 O 3.684394 4.161984 3.653721 4.505126 5.245909 16 H 3.828358 4.589045 4.331581 5.270578 5.657385 17 H 5.991999 5.493060 4.193448 4.131160 6.303953 18 H 4.928212 4.661651 3.610295 3.875255 5.540219 19 H 5.346558 5.262559 4.190632 4.561426 6.253084 11 12 13 14 15 11 C 0.000000 12 O 1.212247 0.000000 13 H 1.109729 2.015895 0.000000 14 H 2.680033 2.581749 3.770667 0.000000 15 O 4.901024 5.169617 5.831396 2.676155 0.000000 16 H 4.828409 4.866983 5.852287 2.285723 0.964381 17 H 7.450023 8.170164 8.004399 6.140378 3.888070 18 H 6.302643 6.929825 6.927487 4.944477 3.042718 19 H 6.750431 7.254068 7.504891 4.925288 2.373428 16 17 18 19 16 H 0.000000 17 H 4.802945 0.000000 18 H 3.849136 1.780741 0.000000 19 H 3.200962 1.785264 1.783012 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 3.396837 -0.096536 0.527646 2 8 0 2.501239 0.667633 -0.295878 3 6 0 1.160156 0.494327 -0.159540 4 6 0 0.528551 -0.768264 -0.137645 5 6 0 -0.848681 -0.842611 -0.034331 6 6 0 -1.628226 0.316182 0.017155 7 6 0 -1.007063 1.563662 -0.036540 8 6 0 0.374234 1.644580 -0.119616 9 1 0 0.882520 2.599817 -0.154032 10 1 0 -1.604742 2.467499 -0.002473 11 6 0 -3.093982 0.224176 0.117493 12 8 0 -3.724109 -0.810121 0.169564 13 1 0 -3.616798 1.202726 0.142014 14 1 0 -1.349043 -1.805833 -0.012240 15 8 0 1.315679 -1.883477 -0.246826 16 1 0 0.755800 -2.668610 -0.235358 17 1 0 4.343235 0.439760 0.497190 18 1 0 3.031744 -0.133794 1.556467 19 1 0 3.523845 -1.106947 0.145814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6236985 0.6772286 0.5497719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4990774422 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= 345 RedAO= T EigKep= 1.62D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000971 -0.000010 0.000269 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482115672 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0038 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 -0.000117493 -0.000004992 0.000328426 2 8 -0.000172972 -0.000070834 -0.000121517 3 6 0.000036528 0.000051578 0.000297801 4 6 0.000141503 -0.000034449 -0.000112432 5 6 0.000044986 -0.000058801 -0.000075606 6 6 -0.000133066 0.000087102 -0.000022970 7 6 0.000139644 0.000030262 0.000038664 8 6 -0.000068195 -0.000028753 -0.000188159 9 1 0.000006801 0.000016209 0.000017729 10 1 0.000013068 -0.000002545 0.000002104 11 6 -0.000032303 -0.000216738 0.000079283 12 8 0.000019539 0.000086864 -0.000014374 13 1 0.000020737 0.000063301 -0.000010225 14 1 -0.000008561 -0.000005165 0.000018265 15 8 0.000006898 0.000041187 0.000088228 16 1 0.000004911 0.000008886 -0.000008319 17 1 -0.000039892 0.000026873 -0.000078736 18 1 0.000018937 0.000179814 -0.000049122 19 1 0.000118930 -0.000169800 -0.000189040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328426 RMS 0.000102426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279406 RMS 0.000059042 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 6 7 8 9 10 11 12 13 14 DE= -2.13D-06 DEPred=-1.66D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 9.8364D-01 1.2405D-01 Trust test= 1.29D+00 RLast= 4.14D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00372 0.01148 0.01843 0.02004 Eigenvalues --- 0.02158 0.02163 0.02204 0.02224 0.02235 Eigenvalues --- 0.02240 0.02261 0.02606 0.08109 0.10112 Eigenvalues --- 0.10683 0.13417 0.15997 0.15998 0.16002 Eigenvalues --- 0.16014 0.16077 0.16133 0.17256 0.22026 Eigenvalues --- 0.22275 0.23302 0.23741 0.24691 0.24979 Eigenvalues --- 0.25093 0.32242 0.32613 0.33756 0.34944 Eigenvalues --- 0.35292 0.35496 0.35680 0.35869 0.37160 Eigenvalues --- 0.40451 0.42653 0.44615 0.45983 0.47312 Eigenvalues --- 0.48456 0.48859 0.50420 0.54595 0.65833 Eigenvalues --- 0.98438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.22456125D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.24979 0.32936 -0.57915 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00958276 RMS(Int)= 0.00009415 Iteration 2 RMS(Cart)= 0.00010204 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71506 0.00000 -0.00032 0.00004 -0.00028 2.71478 R2 2.05643 0.00006 -0.00010 0.00013 0.00003 2.05645 R3 2.06418 0.00017 0.00029 0.00030 0.00059 2.06476 R4 2.05525 0.00028 -0.00014 0.00059 0.00045 2.05570 R5 2.56831 0.00022 0.00009 0.00040 0.00049 2.56880 R6 2.66816 0.00017 -0.00020 0.00027 0.00008 2.66823 R7 2.63368 -0.00011 0.00002 -0.00029 -0.00027 2.63341 R8 2.61368 -0.00002 0.00011 -0.00007 0.00005 2.61373 R9 2.58775 -0.00009 -0.00006 -0.00019 -0.00025 2.58749 R10 2.64098 0.00004 -0.00009 0.00011 0.00002 2.64100 R11 2.05159 -0.00001 0.00001 -0.00003 -0.00003 2.05156 R12 2.63543 -0.00009 0.00010 -0.00020 -0.00010 2.63533 R13 2.78180 0.00003 0.00009 0.00009 0.00019 2.78199 R14 2.61946 0.00008 -0.00002 0.00020 0.00018 2.61964 R15 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R16 2.04581 0.00000 0.00001 -0.00000 0.00001 2.04583 R17 2.29082 0.00001 -0.00005 0.00000 -0.00005 2.29077 R18 2.09708 0.00000 -0.00000 -0.00000 -0.00001 2.09708 R19 1.82242 0.00001 0.00001 0.00000 0.00002 1.82243 A1 1.83792 0.00008 0.00003 0.00035 0.00038 1.83830 A2 1.92801 0.00009 -0.00066 0.00042 -0.00024 1.92777 A3 1.94517 -0.00002 0.00091 -0.00026 0.00065 1.94582 A4 1.91118 -0.00008 -0.00026 -0.00029 -0.00056 1.91062 A5 1.92459 -0.00006 -0.00010 -0.00028 -0.00037 1.92422 A6 1.91560 -0.00001 0.00005 0.00006 0.00012 1.91572 A7 2.08262 0.00001 -0.00108 -0.00036 -0.00144 2.08118 A8 2.16156 0.00001 -0.00084 -0.00028 -0.00111 2.16044 A9 2.04213 -0.00001 0.00077 0.00013 0.00090 2.04303 A10 2.07754 0.00001 0.00003 0.00014 0.00017 2.07771 A11 2.08824 -0.00001 0.00007 -0.00002 0.00005 2.08830 A12 2.05996 0.00003 -0.00012 -0.00005 -0.00018 2.05979 A13 2.13477 -0.00002 0.00005 0.00008 0.00013 2.13490 A14 2.11018 -0.00004 -0.00013 -0.00015 -0.00028 2.10990 A15 2.10382 0.00003 0.00005 0.00016 0.00021 2.10403 A16 2.06897 0.00001 0.00008 -0.00000 0.00008 2.06905 A17 2.08498 0.00004 0.00009 0.00017 0.00027 2.08525 A18 2.10144 0.00000 -0.00003 -0.00002 -0.00004 2.10140 A19 2.09674 -0.00005 -0.00006 -0.00016 -0.00022 2.09651 A20 2.09251 0.00001 -0.00006 -0.00001 -0.00006 2.09245 A21 2.09323 -0.00002 -0.00001 -0.00006 -0.00006 2.09317 A22 2.09739 0.00001 0.00006 0.00007 0.00013 2.09752 A23 2.11236 -0.00001 -0.00003 -0.00010 -0.00013 2.11224 A24 2.05168 0.00003 -0.00005 0.00019 0.00014 2.05182 A25 2.11914 -0.00002 0.00008 -0.00009 -0.00001 2.11913 A26 2.18197 0.00000 -0.00004 0.00000 -0.00004 2.18193 A27 1.99928 0.00001 0.00001 0.00006 0.00006 1.99935 A28 2.10193 -0.00002 0.00003 -0.00006 -0.00003 2.10191 A29 1.90537 0.00001 0.00007 0.00007 0.00014 1.90551 D1 -2.80785 -0.00003 -0.01465 0.00074 -0.01391 -2.82176 D2 -0.74597 -0.00003 -0.01528 0.00081 -0.01447 -0.76044 D3 1.38849 0.00001 -0.01505 0.00101 -0.01404 1.37444 D4 -0.84894 -0.00001 -0.01167 -0.00166 -0.01333 -0.86227 D5 2.36059 -0.00001 -0.01099 -0.00153 -0.01252 2.34807 D6 -3.10818 0.00002 0.00002 0.00122 0.00123 -3.10694 D7 0.01187 0.00002 0.00035 0.00114 0.00149 0.01336 D8 -0.03582 0.00002 -0.00065 0.00108 0.00043 -0.03538 D9 3.08423 0.00002 -0.00031 0.00100 0.00069 3.08492 D10 3.09616 -0.00001 -0.00032 -0.00083 -0.00115 3.09501 D11 -0.04734 -0.00001 -0.00004 -0.00071 -0.00075 -0.04810 D12 0.01910 -0.00001 0.00036 -0.00068 -0.00032 0.01877 D13 -3.12441 -0.00001 0.00063 -0.00056 0.00007 -3.12434 D14 0.02653 -0.00002 0.00054 -0.00076 -0.00022 0.02631 D15 -3.13735 -0.00002 0.00063 -0.00066 -0.00002 -3.13738 D16 -3.09257 -0.00002 0.00019 -0.00067 -0.00048 -3.09305 D17 0.02674 -0.00001 0.00029 -0.00058 -0.00029 0.02645 D18 -3.12180 -0.00001 0.00196 -0.00066 0.00130 -3.12050 D19 -0.00236 -0.00001 0.00230 -0.00074 0.00157 -0.00080 D20 0.00002 -0.00000 -0.00014 0.00001 -0.00013 -0.00010 D21 3.13398 -0.00001 0.00017 -0.00013 0.00003 3.13401 D22 -3.11972 -0.00000 -0.00023 -0.00009 -0.00032 -3.12004 D23 0.01424 -0.00001 0.00007 -0.00023 -0.00016 0.01408 D24 -0.01710 0.00001 -0.00015 0.00040 0.00025 -0.01685 D25 3.13595 0.00000 -0.00022 0.00012 -0.00009 3.13585 D26 3.13211 0.00002 -0.00046 0.00054 0.00008 3.13219 D27 0.00197 0.00000 -0.00052 0.00026 -0.00026 0.00171 D28 0.00743 0.00008 -0.00036 0.00135 0.00099 0.00841 D29 -3.13201 -0.00006 -0.00014 0.00009 -0.00005 -3.13205 D30 3.14133 0.00008 -0.00006 0.00121 0.00115 -3.14070 D31 0.00190 -0.00006 0.00017 -0.00005 0.00012 0.00202 D32 0.00735 -0.00001 0.00004 -0.00006 -0.00002 0.00733 D33 -3.13226 -0.00001 -0.00025 -0.00018 -0.00043 -3.13269 D34 3.13746 0.00001 0.00010 0.00022 0.00032 3.13778 D35 -0.00215 0.00000 -0.00019 0.00010 -0.00009 -0.00224 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.041417 0.001800 NO RMS Displacement 0.009594 0.001200 NO Predicted change in Energy=-1.045414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028450 0.210659 0.073512 2 8 0 0.038244 -0.379444 1.383282 3 6 0 1.136277 -0.230308 2.170628 4 6 0 2.454997 -0.485839 1.735499 5 6 0 3.507368 -0.345217 2.621943 6 6 0 3.280999 0.016541 3.952754 7 6 0 1.975836 0.238444 4.391044 8 6 0 0.918868 0.118682 3.502128 9 1 0 -0.103108 0.293326 3.813730 10 1 0 1.791354 0.514164 5.423150 11 6 0 4.408318 0.153912 4.889530 12 8 0 5.574174 -0.016716 4.604660 13 1 0 4.117570 0.435307 5.922861 14 1 0 4.527438 -0.534129 2.301964 15 8 0 2.637650 -0.892782 0.440949 16 1 0 3.576972 -1.047935 0.287172 17 1 0 -1.019830 0.251437 -0.215775 18 1 0 0.436392 1.223684 0.108090 19 1 0 0.592300 -0.388843 -0.637856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436599 0.000000 3 C 2.412391 1.359350 0.000000 4 C 3.022489 2.444600 1.411969 0.000000 5 C 4.348145 3.683785 2.416394 1.383128 0.000000 6 C 5.066091 4.156254 2.799418 2.418860 1.397559 7 C 4.736472 3.630796 2.419676 2.793940 2.411632 8 C 3.543545 2.348006 1.393539 2.417874 2.773132 9 H 3.743444 2.525802 2.123688 3.386745 3.855338 10 H 5.640796 4.493602 3.400333 3.878040 3.395586 11 C 6.510030 5.628125 4.271570 3.764659 2.490541 12 O 7.165058 6.415245 5.066069 4.263968 2.882840 13 H 7.140466 6.157312 4.838430 4.598549 3.446393 14 H 5.075589 4.584841 3.407276 2.149006 1.085641 15 O 2.856661 2.812191 2.384278 1.369242 2.411010 16 H 3.771169 3.764430 3.189501 1.916359 2.439224 17 H 1.088229 2.018543 3.252045 4.052835 5.376259 18 H 1.092626 2.086782 2.618777 3.105752 4.267529 19 H 1.087830 2.095726 2.865070 3.018586 4.373307 6 7 8 9 10 6 C 0.000000 7 C 1.394557 0.000000 8 C 2.406899 1.386253 0.000000 9 H 3.398253 2.158313 1.082604 0.000000 10 H 2.151450 1.084112 2.146617 2.495594 0.000000 11 C 1.472164 2.484473 3.755315 4.640017 2.695002 12 O 2.384269 3.613692 4.785999 5.740490 3.906595 13 H 2.180948 2.640501 4.023916 4.720458 2.380591 14 H 2.140550 3.387004 3.858540 4.940858 4.280990 15 O 3.684229 4.161841 3.653503 4.504915 5.245764 16 H 3.828473 4.589136 4.331565 5.270539 5.657460 17 H 5.994076 5.495176 4.195113 4.132680 6.306287 18 H 4.932588 4.656638 3.601847 3.858548 5.530751 19 H 5.335461 5.253332 4.183741 4.556925 6.244113 11 12 13 14 15 11 C 0.000000 12 O 1.212222 0.000000 13 H 1.109726 2.015855 0.000000 14 H 2.680128 2.581817 3.770768 0.000000 15 O 4.901092 5.169831 5.831410 2.676436 0.000000 16 H 4.828796 4.867538 5.852627 2.286213 0.964389 17 H 7.452412 8.172478 8.006843 6.142338 3.888147 18 H 6.307359 6.939347 6.927061 4.963834 3.071768 19 H 6.738588 7.241651 7.493314 4.914159 2.366692 16 17 18 19 16 H 0.000000 17 H 4.803324 0.000000 18 H 3.880150 1.780656 0.000000 19 H 3.193485 1.785239 1.783532 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 3.395457 -0.091645 0.533831 2 8 0 2.501980 0.663032 -0.300423 3 6 0 1.160545 0.492305 -0.161727 4 6 0 0.527894 -0.769792 -0.138955 5 6 0 -0.849359 -0.843035 -0.034783 6 6 0 -1.627635 0.316612 0.016955 7 6 0 -1.005509 1.563535 -0.037180 8 6 0 0.375895 1.643235 -0.121265 9 1 0 0.884970 2.598031 -0.156440 10 1 0 -1.602496 2.467822 -0.002987 11 6 0 -3.093520 0.226130 0.118256 12 8 0 -3.724559 -0.807501 0.171922 13 1 0 -3.615371 1.205187 0.142955 14 1 0 -1.350648 -1.805744 -0.012024 15 8 0 1.314184 -1.885457 -0.247870 16 1 0 0.753815 -2.670260 -0.237006 17 1 0 4.346898 0.434395 0.486038 18 1 0 3.036685 -0.102402 1.565819 19 1 0 3.510700 -1.111689 0.173829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6222060 0.6772091 0.5499219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4838399997 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= 345 RedAO= T EigKep= 1.63D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000780 -0.000008 0.000215 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482116868 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0038 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 -0.000045841 0.000076871 0.000118963 2 8 -0.000161741 -0.000064848 -0.000087969 3 6 0.000069675 0.000028493 0.000248726 4 6 0.000124803 -0.000006624 -0.000091959 5 6 0.000008572 -0.000049636 -0.000072516 6 6 -0.000112195 0.000065087 0.000009711 7 6 0.000133417 0.000012896 0.000040320 8 6 -0.000073831 -0.000029588 -0.000170966 9 1 0.000008443 0.000014816 0.000015241 10 1 0.000006542 0.000003166 -0.000000647 11 6 -0.000011176 -0.000104143 0.000044669 12 8 0.000009579 0.000040625 -0.000007682 13 1 0.000010131 0.000028161 -0.000005571 14 1 -0.000005567 -0.000007461 0.000015254 15 8 0.000006367 0.000017283 0.000071595 16 1 0.000004061 0.000013235 -0.000006788 17 1 -0.000027276 0.000004823 -0.000032145 18 1 -0.000003727 0.000057208 -0.000016786 19 1 0.000059765 -0.000100365 -0.000071450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248726 RMS 0.000069855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198227 RMS 0.000039495 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 6 7 8 9 10 11 12 13 14 15 DE= -1.20D-06 DEPred=-1.05D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 9.8364D-01 9.2716D-02 Trust test= 1.14D+00 RLast= 3.09D-02 DXMaxT set to 5.85D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00373 0.01136 0.01846 0.01992 Eigenvalues --- 0.02111 0.02159 0.02198 0.02216 0.02226 Eigenvalues --- 0.02250 0.02253 0.02581 0.07765 0.10079 Eigenvalues --- 0.10633 0.12896 0.15993 0.16000 0.16004 Eigenvalues --- 0.16010 0.16060 0.16134 0.17025 0.22022 Eigenvalues --- 0.22253 0.23195 0.23542 0.24693 0.25007 Eigenvalues --- 0.25071 0.32340 0.32614 0.33838 0.34556 Eigenvalues --- 0.35032 0.35296 0.35499 0.35681 0.35906 Eigenvalues --- 0.39881 0.42685 0.44642 0.46003 0.47796 Eigenvalues --- 0.48438 0.48663 0.50212 0.54597 0.62046 Eigenvalues --- 0.98431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.43533722D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.77446 -2.00000 0.22554 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01557767 RMS(Int)= 0.00024331 Iteration 2 RMS(Cart)= 0.00026819 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71478 0.00002 -0.00039 0.00049 0.00011 2.71488 R2 2.05645 0.00003 0.00006 -0.00007 -0.00001 2.05645 R3 2.06476 0.00005 0.00092 -0.00037 0.00054 2.06531 R4 2.05570 0.00013 0.00077 -0.00034 0.00043 2.05613 R5 2.56880 0.00020 0.00080 0.00030 0.00110 2.56990 R6 2.66823 0.00013 0.00017 0.00001 0.00017 2.66841 R7 2.63341 -0.00010 -0.00045 -0.00013 -0.00057 2.63284 R8 2.61373 -0.00003 0.00006 -0.00006 -0.00000 2.61373 R9 2.58749 -0.00007 -0.00041 -0.00006 -0.00047 2.58702 R10 2.64100 0.00004 0.00005 0.00008 0.00013 2.64113 R11 2.05156 -0.00001 -0.00004 0.00000 -0.00004 2.05152 R12 2.63533 -0.00008 -0.00018 -0.00010 -0.00028 2.63505 R13 2.78199 0.00002 0.00029 0.00004 0.00033 2.78232 R14 2.61964 0.00008 0.00030 0.00013 0.00043 2.62007 R15 2.04867 -0.00000 -0.00001 -0.00000 -0.00001 2.04867 R16 2.04583 -0.00000 0.00002 -0.00001 0.00000 2.04583 R17 2.29077 0.00000 -0.00007 -0.00002 -0.00009 2.29068 R18 2.09708 -0.00000 -0.00001 -0.00001 -0.00002 2.09706 R19 1.82243 0.00000 0.00002 0.00000 0.00003 1.82246 A1 1.83830 0.00003 0.00060 -0.00031 0.00029 1.83859 A2 1.92777 0.00004 -0.00027 -0.00040 -0.00068 1.92709 A3 1.94582 -0.00005 0.00089 -0.00053 0.00036 1.94618 A4 1.91062 -0.00002 -0.00086 0.00045 -0.00041 1.91021 A5 1.92422 -0.00001 -0.00059 0.00037 -0.00022 1.92400 A6 1.91572 0.00002 0.00020 0.00042 0.00062 1.91634 A7 2.08118 0.00000 -0.00220 -0.00060 -0.00281 2.07838 A8 2.16044 0.00003 -0.00169 -0.00009 -0.00179 2.15866 A9 2.04303 -0.00004 0.00134 0.00003 0.00137 2.04440 A10 2.07771 0.00001 0.00027 0.00009 0.00037 2.07808 A11 2.08830 -0.00002 0.00007 -0.00009 -0.00002 2.08828 A12 2.05979 0.00003 -0.00027 0.00002 -0.00025 2.05954 A13 2.13490 -0.00002 0.00020 0.00006 0.00026 2.13516 A14 2.10990 -0.00002 -0.00045 0.00005 -0.00040 2.10950 A15 2.10403 0.00002 0.00034 0.00001 0.00035 2.10438 A16 2.06905 -0.00000 0.00011 -0.00006 0.00005 2.06910 A17 2.08525 0.00003 0.00042 0.00002 0.00045 2.08569 A18 2.10140 -0.00000 -0.00007 -0.00006 -0.00012 2.10128 A19 2.09651 -0.00003 -0.00036 0.00003 -0.00033 2.09619 A20 2.09245 0.00000 -0.00010 -0.00006 -0.00016 2.09229 A21 2.09317 -0.00001 -0.00010 0.00007 -0.00003 2.09314 A22 2.09752 0.00001 0.00020 -0.00001 0.00019 2.09771 A23 2.11224 -0.00001 -0.00020 0.00000 -0.00020 2.11204 A24 2.05182 0.00002 0.00024 0.00006 0.00030 2.05212 A25 2.11913 -0.00002 -0.00003 -0.00007 -0.00010 2.11903 A26 2.18193 0.00000 -0.00006 -0.00002 -0.00007 2.18186 A27 1.99935 0.00001 0.00010 -0.00003 0.00007 1.99942 A28 2.10191 -0.00001 -0.00005 0.00005 0.00000 2.10191 A29 1.90551 0.00000 0.00022 0.00001 0.00023 1.90574 D1 -2.82176 -0.00002 -0.02030 -0.00073 -0.02103 -2.84278 D2 -0.76044 -0.00001 -0.02111 -0.00059 -0.02170 -0.78214 D3 1.37444 0.00001 -0.02044 -0.00070 -0.02113 1.35331 D4 -0.86227 -0.00001 -0.01999 -0.00280 -0.02280 -0.88507 D5 2.34807 -0.00002 -0.01875 -0.00322 -0.02197 2.32610 D6 -3.10694 0.00001 0.00206 0.00016 0.00222 -3.10472 D7 0.01336 0.00001 0.00242 -0.00019 0.00224 0.01560 D8 -0.03538 0.00002 0.00083 0.00058 0.00141 -0.03398 D9 3.08492 0.00001 0.00119 0.00023 0.00142 3.08634 D10 3.09501 -0.00000 -0.00185 0.00012 -0.00173 3.09328 D11 -0.04810 -0.00000 -0.00126 -0.00003 -0.00129 -0.04939 D12 0.01877 -0.00001 -0.00058 -0.00026 -0.00085 0.01792 D13 -3.12434 -0.00001 0.00001 -0.00042 -0.00041 -3.12474 D14 0.02631 -0.00002 -0.00047 -0.00052 -0.00099 0.02532 D15 -3.13738 -0.00002 -0.00016 -0.00059 -0.00075 -3.13813 D16 -3.09305 -0.00001 -0.00084 -0.00016 -0.00100 -3.09405 D17 0.02645 -0.00001 -0.00053 -0.00023 -0.00076 0.02569 D18 -3.12050 -0.00001 0.00179 -0.00021 0.00158 -3.11891 D19 -0.00080 -0.00002 0.00216 -0.00057 0.00160 0.00080 D20 -0.00010 0.00000 -0.00017 0.00014 -0.00003 -0.00013 D21 3.13401 -0.00000 0.00003 -0.00017 -0.00014 3.13387 D22 -3.12004 -0.00000 -0.00047 0.00021 -0.00027 -3.12030 D23 0.01408 -0.00001 -0.00028 -0.00010 -0.00038 0.01370 D24 -0.01685 0.00001 0.00042 0.00018 0.00060 -0.01625 D25 3.13585 0.00000 -0.00013 0.00029 0.00016 3.13601 D26 3.13219 0.00001 0.00023 0.00049 0.00072 3.13291 D27 0.00171 0.00001 -0.00032 0.00059 0.00027 0.00199 D28 0.00841 0.00004 0.00170 -0.00071 0.00099 0.00941 D29 -3.13205 -0.00002 -0.00006 0.00011 0.00005 -3.13201 D30 -3.14070 0.00004 0.00190 -0.00102 0.00088 -3.13982 D31 0.00202 -0.00003 0.00013 -0.00020 -0.00006 0.00195 D32 0.00733 -0.00000 -0.00004 -0.00011 -0.00016 0.00717 D33 -3.13269 -0.00000 -0.00066 0.00005 -0.00062 -3.13331 D34 3.13778 0.00000 0.00050 -0.00022 0.00029 3.13806 D35 -0.00224 0.00000 -0.00012 -0.00005 -0.00017 -0.00241 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.068432 0.001800 NO RMS Displacement 0.015618 0.001200 NO Predicted change in Energy=-7.100087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026135 0.218275 0.078032 2 8 0 0.041149 -0.389964 1.379491 3 6 0 1.138012 -0.235897 2.168521 4 6 0 2.456928 -0.493855 1.735125 5 6 0 3.508774 -0.351099 2.621849 6 6 0 3.281269 0.016381 3.950968 7 6 0 1.976224 0.241867 4.387303 8 6 0 0.919674 0.119240 3.497925 9 1 0 -0.102372 0.296001 3.808110 10 1 0 1.791382 0.522147 5.418111 11 6 0 4.407878 0.155928 4.888553 12 8 0 5.573818 -0.016583 4.605365 13 1 0 4.116462 0.441862 5.920439 14 1 0 4.528967 -0.542398 2.303764 15 8 0 2.639812 -0.905076 0.442225 16 1 0 3.578886 -1.062929 0.289593 17 1 0 -1.019784 0.230152 -0.222211 18 1 0 0.400858 1.243519 0.132043 19 1 0 0.616197 -0.352631 -0.635942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436655 0.000000 3 C 2.410952 1.359932 0.000000 4 C 3.026853 2.444024 1.412060 0.000000 5 C 4.350168 3.683665 2.416462 1.383126 0.000000 6 C 5.063229 4.156439 2.798984 2.418644 1.397625 7 C 4.730034 3.631895 2.419473 2.793995 2.411875 8 C 3.536083 2.349225 1.393236 2.417953 2.773475 9 H 3.733101 2.527714 2.123610 3.386909 3.855687 10 H 5.632485 4.495077 3.400200 3.878092 3.395743 11 C 6.507278 5.628485 4.271314 3.764642 2.490665 12 O 7.164404 6.415303 5.065835 4.263927 2.882819 13 H 7.135439 6.157948 4.838121 4.598530 3.446559 14 H 5.080158 4.584542 3.407463 2.149198 1.085619 15 O 2.868076 2.810134 2.383968 1.368993 2.410964 16 H 3.782628 3.762491 3.189391 1.916298 2.439475 17 H 1.088226 2.018805 3.254057 4.054982 5.379068 18 H 1.092914 2.086573 2.622844 3.133012 4.289648 19 H 1.088056 2.096198 2.854983 3.005028 4.356627 6 7 8 9 10 6 C 0.000000 7 C 1.394408 0.000000 8 C 2.406857 1.386482 0.000000 9 H 3.398179 2.158462 1.082606 0.000000 10 H 2.151295 1.084107 2.146934 2.495907 0.000000 11 C 1.472341 2.484266 3.755365 4.639971 2.694550 12 O 2.384346 3.613451 4.786014 5.740423 3.906099 13 H 2.181147 2.640288 4.023943 4.720357 2.380079 14 H 2.140622 3.387137 3.858857 4.941181 4.280979 15 O 3.683996 4.161667 3.653136 4.504591 5.245593 16 H 3.828727 4.589362 4.331550 5.270513 5.657679 17 H 5.996681 5.497620 4.196809 4.133941 6.308816 18 H 4.938302 4.646754 3.586410 3.829426 5.513298 19 H 5.317755 5.237947 4.171764 4.548259 6.228793 11 12 13 14 15 11 C 0.000000 12 O 1.212176 0.000000 13 H 1.109717 2.015807 0.000000 14 H 2.680197 2.581775 3.770844 0.000000 15 O 4.901186 5.170063 5.831430 2.676896 0.000000 16 H 4.829418 4.868315 5.853189 2.287027 0.964403 17 H 7.455531 8.175694 8.009869 6.145407 3.888812 18 H 6.313751 6.953991 6.924876 4.994713 3.118588 19 H 6.719786 7.222343 7.474571 4.897719 2.358528 16 17 18 19 16 H 0.000000 17 H 4.804349 0.000000 18 H 3.929935 1.780627 0.000000 19 H 3.184126 1.785286 1.784339 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 3.393187 -0.082970 0.544302 2 8 0 2.503326 0.654971 -0.308674 3 6 0 1.161195 0.488603 -0.165772 4 6 0 0.526699 -0.772630 -0.140867 5 6 0 -0.850554 -0.843731 -0.035239 6 6 0 -1.626566 0.317488 0.017037 7 6 0 -1.002704 1.563339 -0.037965 8 6 0 0.378925 1.640746 -0.124216 9 1 0 0.889412 2.594743 -0.160682 10 1 0 -1.598319 2.468502 -0.003181 11 6 0 -3.092694 0.229677 0.119721 12 8 0 -3.725397 -0.802791 0.175106 13 1 0 -3.612809 1.209640 0.144713 14 1 0 -1.353610 -1.805469 -0.011503 15 8 0 1.311397 -1.889165 -0.249215 16 1 0 0.750151 -2.673357 -0.238341 17 1 0 4.352035 0.426191 0.469470 18 1 0 3.043649 -0.050297 1.579297 19 1 0 3.489956 -1.117204 0.220480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6195370 0.6771791 0.5501734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4520677322 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= 345 RedAO= T EigKep= 1.63D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001363 -0.000005 0.000385 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482117744 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0038 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 0.000014123 0.000060359 0.000050440 2 8 -0.000038103 -0.000003434 -0.000069292 3 6 0.000024820 0.000020075 0.000099852 4 6 0.000052424 -0.000005787 -0.000040103 5 6 -0.000019513 -0.000021227 -0.000032544 6 6 -0.000040049 0.000018605 0.000027325 7 6 0.000062535 -0.000002683 0.000020293 8 6 -0.000037508 -0.000012285 -0.000072881 9 1 0.000004832 0.000002764 0.000007645 10 1 -0.000001915 0.000003070 -0.000001671 11 6 0.000006725 0.000011263 -0.000001092 12 8 -0.000000814 -0.000004069 -0.000000566 13 1 -0.000000974 -0.000004190 -0.000000373 14 1 0.000000353 -0.000002902 0.000005531 15 8 -0.000018027 -0.000009764 0.000024109 16 1 -0.000000758 0.000015853 -0.000006413 17 1 -0.000003515 -0.000013432 -0.000008959 18 1 -0.000012793 -0.000032677 -0.000007294 19 1 0.000008158 -0.000019540 0.000005995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099852 RMS 0.000028870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043622 RMS 0.000015203 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 6 7 8 9 10 11 12 13 14 15 16 DE= -8.76D-07 DEPred=-7.10D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.91D-02 DXMaxT set to 5.85D-01 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00023 0.00370 0.01119 0.01836 0.01965 Eigenvalues --- 0.02068 0.02158 0.02201 0.02212 0.02225 Eigenvalues --- 0.02249 0.02257 0.02565 0.07978 0.10069 Eigenvalues --- 0.10505 0.11422 0.15948 0.15999 0.16000 Eigenvalues --- 0.16009 0.16057 0.16130 0.16657 0.22009 Eigenvalues --- 0.22225 0.23058 0.23541 0.24611 0.25016 Eigenvalues --- 0.25081 0.32447 0.32617 0.33731 0.33910 Eigenvalues --- 0.35038 0.35296 0.35499 0.35681 0.35907 Eigenvalues --- 0.40767 0.42814 0.44822 0.46027 0.48222 Eigenvalues --- 0.48527 0.48944 0.50176 0.54594 0.61245 Eigenvalues --- 0.98431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.14980180D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15919 -0.01690 0.13121 -0.27350 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00725116 RMS(Int)= 0.00005404 Iteration 2 RMS(Cart)= 0.00005824 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71488 -0.00004 -0.00015 0.00011 -0.00004 2.71484 R2 2.05645 0.00001 -0.00001 -0.00001 -0.00003 2.05642 R3 2.06531 -0.00003 0.00032 -0.00021 0.00012 2.06543 R4 2.05613 0.00001 0.00016 -0.00008 0.00009 2.05621 R5 2.56990 0.00004 0.00033 0.00009 0.00043 2.57033 R6 2.66841 0.00002 0.00000 0.00003 0.00003 2.66844 R7 2.63284 -0.00004 -0.00016 -0.00008 -0.00024 2.63259 R8 2.61373 -0.00002 0.00004 -0.00006 -0.00002 2.61371 R9 2.58702 -0.00002 -0.00016 -0.00002 -0.00018 2.58684 R10 2.64113 0.00003 0.00001 0.00006 0.00006 2.64119 R11 2.05152 -0.00000 -0.00001 0.00000 -0.00001 2.05151 R12 2.63505 -0.00003 -0.00005 -0.00006 -0.00011 2.63494 R13 2.78232 0.00000 0.00013 -0.00000 0.00013 2.78245 R14 2.62007 0.00004 0.00012 0.00007 0.00019 2.62026 R15 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R16 2.04583 -0.00000 0.00001 -0.00001 0.00000 2.04583 R17 2.29068 -0.00000 -0.00004 -0.00000 -0.00004 2.29064 R18 2.09706 -0.00000 -0.00001 -0.00000 -0.00001 2.09705 R19 1.82246 -0.00000 0.00001 -0.00000 0.00001 1.82247 A1 1.83859 0.00001 0.00019 -0.00013 0.00006 1.83865 A2 1.92709 0.00002 -0.00032 0.00003 -0.00029 1.92680 A3 1.94618 -0.00003 0.00048 -0.00036 0.00011 1.94629 A4 1.91021 0.00001 -0.00030 0.00023 -0.00007 1.91014 A5 1.92400 -0.00000 -0.00018 0.00008 -0.00010 1.92390 A6 1.91634 0.00001 0.00012 0.00015 0.00027 1.91661 A7 2.07838 -0.00003 -0.00108 -0.00014 -0.00122 2.07715 A8 2.15866 -0.00004 -0.00079 -0.00005 -0.00084 2.15781 A9 2.04440 0.00002 0.00065 -0.00001 0.00064 2.04504 A10 2.07808 0.00002 0.00012 0.00007 0.00018 2.07826 A11 2.08828 -0.00001 0.00003 -0.00006 -0.00003 2.08825 A12 2.05954 -0.00002 -0.00012 -0.00001 -0.00013 2.05941 A13 2.13516 0.00003 0.00009 0.00007 0.00016 2.13532 A14 2.10950 -0.00000 -0.00017 0.00003 -0.00014 2.10936 A15 2.10438 0.00001 0.00012 0.00002 0.00014 2.10452 A16 2.06910 -0.00000 0.00005 -0.00005 0.00001 2.06911 A17 2.08569 0.00001 0.00017 0.00001 0.00017 2.08587 A18 2.10128 -0.00001 -0.00004 -0.00004 -0.00007 2.10121 A19 2.09619 0.00000 -0.00013 0.00003 -0.00010 2.09609 A20 2.09229 -0.00000 -0.00006 -0.00001 -0.00007 2.09221 A21 2.09314 0.00000 -0.00002 0.00004 0.00002 2.09316 A22 2.09771 -0.00000 0.00008 -0.00003 0.00005 2.09776 A23 2.11204 -0.00001 -0.00007 -0.00003 -0.00010 2.11194 A24 2.05212 0.00001 0.00007 0.00006 0.00014 2.05226 A25 2.11903 -0.00000 -0.00000 -0.00004 -0.00004 2.11899 A26 2.18186 -0.00000 -0.00003 -0.00000 -0.00003 2.18183 A27 1.99942 -0.00000 0.00003 -0.00002 0.00001 1.99943 A28 2.10191 0.00000 -0.00000 0.00003 0.00002 2.10193 A29 1.90574 0.00000 0.00010 0.00000 0.00010 1.90584 D1 -2.84278 -0.00002 -0.01064 -0.00027 -0.01092 -2.85370 D2 -0.78214 -0.00000 -0.01106 -0.00006 -0.01112 -0.79325 D3 1.35331 -0.00000 -0.01080 -0.00009 -0.01089 1.34242 D4 -0.88507 0.00001 -0.00996 0.00020 -0.00975 -0.89482 D5 2.32610 0.00000 -0.00948 0.00011 -0.00938 2.31673 D6 -3.10472 -0.00000 0.00068 0.00006 0.00074 -3.10399 D7 0.01560 0.00000 0.00083 -0.00006 0.00077 0.01637 D8 -0.03398 0.00000 0.00022 0.00015 0.00037 -0.03361 D9 3.08634 0.00000 0.00037 0.00004 0.00040 3.08675 D10 3.09328 0.00000 -0.00066 0.00009 -0.00057 3.09271 D11 -0.04939 -0.00000 -0.00041 0.00001 -0.00040 -0.04979 D12 0.01792 -0.00000 -0.00017 -0.00000 -0.00017 0.01775 D13 -3.12474 -0.00000 0.00008 -0.00008 -0.00000 -3.12474 D14 0.02532 -0.00001 -0.00009 -0.00024 -0.00033 0.02499 D15 -3.13813 -0.00000 0.00002 -0.00022 -0.00021 -3.13833 D16 -3.09405 -0.00001 -0.00024 -0.00012 -0.00036 -3.09441 D17 0.02569 -0.00000 -0.00014 -0.00010 -0.00023 0.02546 D18 -3.11891 -0.00002 0.00107 -0.00073 0.00034 -3.11857 D19 0.00080 -0.00002 0.00122 -0.00085 0.00038 0.00118 D20 -0.00013 0.00000 -0.00010 0.00018 0.00008 -0.00005 D21 3.13387 0.00000 0.00002 -0.00002 0.00000 3.13388 D22 -3.12030 0.00000 -0.00020 0.00015 -0.00005 -3.12035 D23 0.01370 -0.00000 -0.00008 -0.00004 -0.00012 0.01358 D24 -0.01625 0.00000 0.00015 -0.00002 0.00013 -0.01612 D25 3.13601 0.00000 -0.00004 0.00004 0.00000 3.13602 D26 3.13291 0.00000 0.00003 0.00017 0.00020 3.13311 D27 0.00199 0.00000 -0.00016 0.00023 0.00008 0.00206 D28 0.00941 -0.00000 0.00036 -0.00023 0.00013 0.00954 D29 -3.13201 0.00001 -0.00002 0.00009 0.00007 -3.13194 D30 -3.13982 -0.00000 0.00048 -0.00043 0.00006 -3.13976 D31 0.00195 0.00000 0.00010 -0.00011 -0.00000 0.00195 D32 0.00717 -0.00000 -0.00002 -0.00006 -0.00008 0.00709 D33 -3.13331 -0.00000 -0.00027 0.00002 -0.00026 -3.13356 D34 3.13806 -0.00000 0.00017 -0.00012 0.00005 3.13811 D35 -0.00241 -0.00000 -0.00009 -0.00004 -0.00013 -0.00254 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.031947 0.001800 NO RMS Displacement 0.007256 0.001200 NO Predicted change in Energy=-2.773968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025274 0.221758 0.080059 2 8 0 0.042404 -0.394203 1.377830 3 6 0 1.138712 -0.238222 2.167644 4 6 0 2.457642 -0.497459 1.734998 5 6 0 3.509285 -0.353764 2.621798 6 6 0 3.281384 0.016316 3.950162 7 6 0 1.976405 0.243361 4.385698 8 6 0 0.920003 0.119530 3.496152 9 1 0 -0.102059 0.297222 3.805750 10 1 0 1.791420 0.525651 5.415930 11 6 0 4.407762 0.156884 4.887976 12 8 0 5.573685 -0.016762 4.605500 13 1 0 4.116126 0.444829 5.919236 14 1 0 4.529513 -0.546164 2.304508 15 8 0 2.640498 -0.910728 0.442850 16 1 0 3.579465 -1.069606 0.290599 17 1 0 -1.019030 0.219752 -0.225929 18 1 0 0.384041 1.252270 0.142736 19 1 0 0.627739 -0.335725 -0.634233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436631 0.000000 3 C 2.410257 1.360158 0.000000 4 C 3.028615 2.443687 1.412078 0.000000 5 C 4.350861 3.683525 2.416448 1.383118 0.000000 6 C 5.061833 4.156490 2.798785 2.418567 1.397658 7 C 4.727146 3.632371 2.419383 2.794032 2.411975 8 C 3.532801 2.349765 1.393109 2.417990 2.773605 9 H 3.728630 2.528584 2.123583 3.386976 3.855818 10 H 5.628777 4.495714 3.400130 3.878127 3.395822 11 C 6.505880 5.628604 4.271183 3.764626 2.490700 12 O 7.163894 6.415247 5.065686 4.263869 2.882775 13 H 7.133079 6.158210 4.837974 4.598513 3.446608 14 H 5.081934 4.584319 3.407505 2.149271 1.085613 15 O 2.872897 2.809106 2.383808 1.368895 2.410978 16 H 3.787377 3.761521 3.189322 1.916280 2.439640 17 H 1.088211 2.018817 3.254963 4.055474 5.379973 18 H 1.092976 2.086395 2.625138 3.145897 4.300261 19 H 1.088101 2.096290 2.849757 2.997992 4.348030 6 7 8 9 10 6 C 0.000000 7 C 1.394350 0.000000 8 C 2.406844 1.386582 0.000000 9 H 3.398154 2.158530 1.082607 0.000000 10 H 2.151253 1.084105 2.147055 2.496021 0.000000 11 C 1.472408 2.484202 3.755401 4.639978 2.694434 12 O 2.384368 3.613364 4.786020 5.740406 3.905962 13 H 2.181208 2.640215 4.023972 4.720349 2.379938 14 H 2.140651 3.387191 3.858980 4.941305 4.280991 15 O 3.683936 4.161609 3.652970 4.504427 5.245535 16 H 3.828901 4.589502 4.331554 5.270496 5.657824 17 H 5.997889 5.499117 4.198069 4.135369 6.310529 18 H 4.941525 4.642870 3.579910 3.816554 5.505929 19 H 5.308713 5.230100 4.165664 4.543861 6.220979 11 12 13 14 15 11 C 0.000000 12 O 1.212156 0.000000 13 H 1.109712 2.015799 0.000000 14 H 2.680187 2.581690 3.770837 0.000000 15 O 4.901241 5.170147 5.831450 2.677136 0.000000 16 H 4.829724 4.868652 5.853467 2.287448 0.964408 17 H 7.456947 8.176952 8.011463 6.146224 3.888109 18 H 6.317239 6.961258 6.924476 5.009248 3.140100 19 H 6.710144 7.212415 7.464989 4.889205 2.354131 16 17 18 19 16 H 0.000000 17 H 4.803686 0.000000 18 H 3.952683 1.780623 0.000000 19 H 3.179085 1.785248 1.784600 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 3.392032 -0.079217 0.548940 2 8 0 2.503896 0.651418 -0.312047 3 6 0 1.161469 0.487017 -0.167515 4 6 0 0.526203 -0.773831 -0.141747 5 6 0 -0.851036 -0.843998 -0.035425 6 6 0 -1.626095 0.317886 0.017094 7 6 0 -1.001496 1.563278 -0.038451 8 6 0 0.380230 1.639695 -0.125652 9 1 0 0.891322 2.593341 -0.162796 10 1 0 -1.596495 2.468837 -0.003471 11 6 0 -3.092303 0.231170 0.120528 12 8 0 -3.725688 -0.800826 0.176484 13 1 0 -3.611692 1.211511 0.145591 14 1 0 -1.354847 -1.805321 -0.011200 15 8 0 1.310255 -1.890715 -0.249945 16 1 0 0.748684 -2.674677 -0.238792 17 1 0 4.354430 0.421099 0.461324 18 1 0 3.047483 -0.026357 1.584840 19 1 0 3.479388 -1.119446 0.241928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6183272 0.6771879 0.5502993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4444930968 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= 345 RedAO= T EigKep= 1.64D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000607 -0.000002 0.000166 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482118014 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0038 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 0.000012535 0.000032898 0.000022541 2 8 -0.000000765 0.000005162 -0.000037759 3 6 0.000000821 0.000014994 0.000041955 4 6 0.000028752 -0.000001441 -0.000016492 5 6 -0.000017277 -0.000010877 -0.000019396 6 6 -0.000016607 0.000004773 0.000023791 7 6 0.000032163 -0.000002831 0.000008385 8 6 -0.000018060 -0.000004274 -0.000032752 9 1 0.000003001 0.000000408 0.000004090 10 1 -0.000002351 0.000002447 -0.000001014 11 6 0.000005718 0.000020739 -0.000007764 12 8 -0.000001281 -0.000007630 0.000000555 13 1 -0.000001431 -0.000005696 0.000000557 14 1 0.000001130 -0.000001280 0.000002836 15 8 -0.000015154 -0.000019378 0.000011181 16 1 -0.000000303 0.000013920 -0.000005390 17 1 0.000001560 -0.000010980 -0.000006088 18 1 -0.000008437 -0.000031101 -0.000000568 19 1 -0.000004013 0.000000146 0.000011332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041955 RMS 0.000015355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034928 RMS 0.000009609 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.69D-07 DEPred=-2.77D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.35D-02 DXMaxT set to 5.85D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- -0.33728 0.00000 0.00516 0.01076 0.01751 Eigenvalues --- 0.01895 0.02152 0.02160 0.02210 0.02225 Eigenvalues --- 0.02237 0.02256 0.02449 0.03247 0.08181 Eigenvalues --- 0.09105 0.10177 0.11395 0.15961 0.15999 Eigenvalues --- 0.16007 0.16020 0.16078 0.16228 0.20433 Eigenvalues --- 0.21999 0.22363 0.22871 0.23751 0.24994 Eigenvalues --- 0.25079 0.26203 0.32401 0.32613 0.33863 Eigenvalues --- 0.34995 0.35295 0.35498 0.35681 0.35890 Eigenvalues --- 0.40560 0.42519 0.43900 0.45223 0.46186 Eigenvalues --- 0.48317 0.48641 0.50172 0.54547 0.59224 Eigenvalues --- 0.98428 Eigenvalue 2 is 3.82D-06 Eigenvector: D2 D1 D3 D4 D5 1 -0.48036 -0.47314 -0.47018 -0.40323 -0.38802 A7 A8 D7 D6 A9 1 -0.05056 -0.03555 0.03326 0.03232 0.02632 Use linear search instead of GDIIS. RFO step: Lambda=-3.37283060D-01 EMin=-3.37283052D-01 I= 1 Eig= -3.37D-01 Dot1= 2.63D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.63D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.12D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12629258 RMS(Int)= 0.01256067 Iteration 2 RMS(Cart)= 0.01834334 RMS(Int)= 0.00206763 Iteration 3 RMS(Cart)= 0.00046456 RMS(Int)= 0.00203189 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00203189 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00203189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71484 -0.00003 0.00000 -0.08669 -0.08669 2.62815 R2 2.05642 0.00000 0.00000 0.04318 0.04318 2.09960 R3 2.06543 -0.00003 0.00000 -0.03060 -0.03060 2.03483 R4 2.05621 -0.00001 0.00000 0.15951 0.15951 2.21572 R5 2.57033 0.00000 0.00000 0.22285 0.22285 2.79318 R6 2.66844 0.00000 0.00000 0.10867 0.10919 2.77763 R7 2.63259 -0.00002 0.00000 -0.16461 -0.16482 2.46777 R8 2.61371 -0.00002 0.00000 -0.05915 -0.05834 2.55537 R9 2.58684 -0.00001 0.00000 -0.09628 -0.09628 2.49055 R10 2.64119 0.00002 0.00000 0.07177 0.07198 2.71317 R11 2.05151 0.00000 0.00000 -0.00887 -0.00887 2.04264 R12 2.63494 -0.00001 0.00000 -0.10867 -0.10921 2.52573 R13 2.78245 -0.00000 0.00000 0.02949 0.02949 2.81194 R14 2.62026 0.00002 0.00000 0.12638 0.12559 2.74585 R15 2.04866 0.00000 0.00000 -0.00425 -0.00425 2.04441 R16 2.04583 -0.00000 0.00000 -0.00307 -0.00307 2.04276 R17 2.29064 -0.00000 0.00000 0.00079 0.00079 2.29143 R18 2.09705 -0.00000 0.00000 -0.00444 -0.00444 2.09261 R19 1.82247 -0.00000 0.00000 -0.00369 -0.00369 1.81877 A1 1.83865 0.00000 0.00000 0.02309 0.01702 1.85567 A2 1.92680 0.00000 0.00000 0.18690 0.18540 2.11221 A3 1.94629 -0.00001 0.00000 -0.21575 -0.21410 1.73219 A4 1.91014 0.00001 0.00000 -0.00914 -0.01624 1.89390 A5 1.92390 -0.00000 0.00000 -0.01452 -0.01935 1.90455 A6 1.91661 0.00000 0.00000 0.03123 0.03661 1.95322 A7 2.07715 -0.00002 0.00000 -0.09515 -0.09515 1.98200 A8 2.15781 -0.00003 0.00000 -0.09876 -0.09893 2.05888 A9 2.04504 0.00002 0.00000 0.01327 0.01322 2.05825 A10 2.07826 0.00001 0.00000 0.08703 0.08699 2.16525 A11 2.08825 -0.00001 0.00000 -0.05185 -0.05063 2.03762 A12 2.05941 -0.00002 0.00000 -0.01161 -0.01222 2.04719 A13 2.13532 0.00002 0.00000 0.06365 0.06300 2.19832 A14 2.10936 0.00000 0.00000 -0.02658 -0.02571 2.08364 A15 2.10452 0.00000 0.00000 0.03590 0.03541 2.13993 A16 2.06911 -0.00000 0.00000 -0.00900 -0.00951 2.05960 A17 2.08587 0.00000 0.00000 0.05356 0.05296 2.13883 A18 2.10121 -0.00000 0.00000 -0.01939 -0.01914 2.08207 A19 2.09609 0.00000 0.00000 -0.03429 -0.03407 2.06202 A20 2.09221 -0.00000 0.00000 -0.01473 -0.01631 2.07591 A21 2.09316 0.00000 0.00000 0.00697 0.00774 2.10090 A22 2.09776 -0.00000 0.00000 0.00784 0.00861 2.10637 A23 2.11194 -0.00001 0.00000 -0.04587 -0.04710 2.06484 A24 2.05226 0.00001 0.00000 0.07259 0.07321 2.12547 A25 2.11899 -0.00000 0.00000 -0.02673 -0.02611 2.09288 A26 2.18183 -0.00000 0.00000 -0.00218 -0.00269 2.17913 A27 1.99943 -0.00000 0.00000 0.00243 0.00192 2.00135 A28 2.10193 0.00000 0.00000 -0.00025 -0.00076 2.10118 A29 1.90584 0.00000 0.00000 0.01532 0.01532 1.92116 D1 -2.85370 -0.00001 0.00000 -0.09972 -0.10036 -2.95406 D2 -0.79325 -0.00000 0.00000 -0.00225 0.00698 -0.78628 D3 1.34242 -0.00001 0.00000 0.02004 0.01146 1.35387 D4 -0.89482 -0.00000 0.00000 0.09891 0.09840 -0.79642 D5 2.31673 -0.00000 0.00000 0.06924 0.06975 2.38647 D6 -3.10399 -0.00000 0.00000 0.02945 0.03049 -3.07349 D7 0.01637 -0.00000 0.00000 0.03996 0.04110 0.05747 D8 -0.03361 -0.00000 0.00000 0.05670 0.05766 0.02405 D9 3.08675 -0.00000 0.00000 0.06721 0.06827 -3.12817 D10 3.09271 0.00000 0.00000 -0.00741 -0.00584 3.08686 D11 -0.04979 0.00000 0.00000 -0.00910 -0.00800 -0.05780 D12 0.01775 0.00000 0.00000 -0.02806 -0.02845 -0.01070 D13 -3.12474 0.00000 0.00000 -0.02975 -0.03061 3.12783 D14 0.02499 -0.00000 0.00000 -0.05255 -0.05062 -0.02563 D15 -3.13833 -0.00000 0.00000 -0.03549 -0.03385 3.11101 D16 -3.09441 -0.00000 0.00000 -0.06249 -0.06114 3.12764 D17 0.02546 0.00000 0.00000 -0.04544 -0.04437 -0.01891 D18 -3.11857 -0.00001 0.00000 -0.04546 -0.04588 3.11873 D19 0.00118 -0.00001 0.00000 -0.03618 -0.03577 -0.03459 D20 -0.00005 0.00000 0.00000 0.01579 0.01691 0.01686 D21 3.13388 0.00000 0.00000 -0.00117 -0.00087 3.13300 D22 -3.12035 0.00000 0.00000 -0.00149 0.00034 -3.12001 D23 0.01358 0.00000 0.00000 -0.01844 -0.01744 -0.00386 D24 -0.01612 -0.00000 0.00000 0.01305 0.01324 -0.00289 D25 3.13602 -0.00000 0.00000 0.00485 0.00465 3.14066 D26 3.13311 -0.00000 0.00000 0.02988 0.03076 -3.11931 D27 0.00206 0.00000 0.00000 0.02169 0.02218 0.02424 D28 0.00954 -0.00001 0.00000 0.05166 0.05162 0.06116 D29 -3.13194 0.00001 0.00000 -0.00786 -0.00787 -3.13981 D30 -3.13976 -0.00001 0.00000 0.03499 0.03501 -3.10476 D31 0.00195 0.00001 0.00000 -0.02453 -0.02449 -0.02254 D32 0.00709 -0.00000 0.00000 -0.00660 -0.00705 0.00004 D33 -3.13356 -0.00000 0.00000 -0.00490 -0.00498 -3.13854 D34 3.13811 -0.00000 0.00000 0.00160 0.00156 3.13967 D35 -0.00254 -0.00000 0.00000 0.00331 0.00363 0.00109 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.509936 0.001800 NO RMS Displacement 0.136496 0.001200 NO Predicted change in Energy=-6.047892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104350 0.204742 0.121887 2 8 0 -0.061442 -0.370423 1.377239 3 6 0 1.104190 -0.190553 2.268133 4 6 0 2.441574 -0.442355 1.712723 5 6 0 3.483674 -0.349790 2.569475 6 6 0 3.241006 0.012648 3.937365 7 6 0 2.013887 0.247458 4.412154 8 6 0 0.878553 0.136307 3.512157 9 1 0 -0.120568 0.325567 3.878836 10 1 0 1.871336 0.517587 5.449999 11 6 0 4.387944 0.103159 4.881040 12 8 0 5.551177 -0.049585 4.574627 13 1 0 4.113798 0.386475 5.915848 14 1 0 4.503830 -0.542961 2.268893 15 8 0 2.516691 -0.748877 0.433123 16 1 0 3.436086 -0.871426 0.176198 17 1 0 -0.892029 0.175837 -0.368871 18 1 0 0.509410 1.196702 0.015099 19 1 0 0.796801 -0.605571 -0.366663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390759 0.000000 3 C 2.400481 1.478088 0.000000 4 C 2.900363 2.526423 1.469858 0.000000 5 C 4.209278 3.740281 2.403770 1.352244 0.000000 6 C 4.943013 4.196088 2.719119 2.407312 1.435748 7 C 4.696227 3.728200 2.369858 2.818809 2.431553 8 C 3.478218 2.387099 1.305888 2.452722 2.812756 9 H 3.765614 2.597284 2.088247 3.441849 3.893726 10 H 5.622178 4.594732 3.348767 3.900499 3.413122 11 C 6.403829 5.683127 4.206731 3.758214 2.523133 12 O 7.039850 6.467435 5.011535 4.244337 2.895743 13 H 7.048311 6.213252 4.764088 4.598864 3.483871 14 H 4.952183 4.654731 3.417857 2.138305 1.080917 15 O 2.612594 2.771526 2.382047 1.317943 2.378723 16 H 3.501650 3.731784 3.205858 1.879911 2.449927 17 H 1.111059 2.009273 3.327600 3.978455 5.296881 18 H 1.076783 2.153411 2.711900 3.049868 4.214584 19 H 1.172509 1.957823 2.684936 2.656269 3.988185 6 7 8 9 10 6 C 0.000000 7 C 1.336556 0.000000 8 C 2.403597 1.453042 0.000000 9 H 3.376615 2.201460 1.080980 0.000000 10 H 2.102147 1.081856 2.210480 2.544230 0.000000 11 C 1.488012 2.424216 3.767062 4.623912 2.613194 12 O 2.397262 3.553456 4.795499 5.726566 3.824812 13 H 2.194518 2.586513 4.038208 4.699254 2.294089 14 H 2.165000 3.379075 3.892267 4.973059 4.263124 15 O 3.658451 4.132576 3.598263 4.470180 5.214351 16 H 3.868594 4.606287 4.322629 5.271823 5.673692 17 H 5.970953 5.595327 4.266018 4.319791 6.450754 18 H 4.924202 4.743269 3.672889 4.010513 5.643950 19 H 4.988085 5.004603 3.949976 4.442167 6.020770 11 12 13 14 15 11 C 0.000000 12 O 1.212572 0.000000 13 H 1.107362 2.013722 0.000000 14 H 2.693365 2.580071 3.783683 0.000000 15 O 4.900154 5.181618 5.822375 2.713148 0.000000 16 H 4.898100 4.949264 5.914828 2.372201 0.962453 17 H 7.446138 8.124278 8.037436 6.048948 3.621832 18 H 6.317930 6.911001 6.961819 4.905242 2.826518 19 H 6.398202 6.879648 7.173324 4.548861 1.902162 16 17 18 19 16 H 0.000000 17 H 4.486251 0.000000 18 H 3.587275 1.775847 0.000000 19 H 2.707620 1.860847 1.864545 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 3.293758 -0.148873 0.497768 2 8 0 2.559556 0.715327 -0.307412 3 6 0 1.097109 0.573742 -0.146335 4 6 0 0.533880 -0.783805 -0.128368 5 6 0 -0.813070 -0.883023 -0.061702 6 6 0 -1.604355 0.312271 0.019003 7 6 0 -1.063456 1.534469 0.012389 8 6 0 0.381121 1.663600 -0.076241 9 1 0 0.835440 2.644466 -0.079967 10 1 0 -1.693447 2.411809 0.074006 11 6 0 -3.086911 0.201156 0.081149 12 8 0 -3.702173 -0.842582 0.130065 13 1 0 -3.620908 1.169475 0.139939 14 1 0 -1.328341 -1.833177 -0.070950 15 8 0 1.381825 -1.790810 -0.190858 16 1 0 0.905863 -2.626403 -0.151355 17 1 0 4.350857 0.187141 0.433827 18 1 0 3.041823 -0.289360 1.535194 19 1 0 3.166599 -1.136652 -0.121022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6689782 0.6851806 0.5554860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.9872657732 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= 345 RedAO= T EigKep= 1.60D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999925 -0.011267 0.001373 -0.004609 Ang= -1.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.441406999 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0035 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 0.002510296 -0.061439695 -0.057587741 2 8 0.034068293 0.018287998 0.069506333 3 6 -0.016970175 -0.026263786 -0.105935967 4 6 -0.036889060 0.012926484 0.042388598 5 6 0.006315193 0.006750442 0.023282037 6 6 0.045272287 -0.012118058 -0.013461727 7 6 -0.053938745 0.002693523 -0.008893420 8 6 0.016280194 0.017105070 0.078083086 9 1 -0.001149490 -0.000797114 -0.002418952 10 1 -0.002227248 0.000212148 0.000729900 11 6 0.002752224 0.005700588 -0.009109764 12 8 -0.003370899 -0.002245535 0.001401502 13 1 -0.001101011 -0.001815202 0.001323577 14 1 0.002485247 -0.000071198 -0.001391156 15 8 0.017704477 -0.013952844 -0.026623770 16 1 0.003988360 -0.001453894 -0.001214627 17 1 0.009884882 0.001891101 0.006122222 18 1 0.006459348 0.009353506 0.010808668 19 1 -0.032074173 0.045236465 -0.007008799 ------------------------------------------------------------------- Cartesian Forces: Max 0.105935967 RMS 0.028567775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066743120 RMS 0.018574572 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 18 17 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00462 0.01035 0.01433 0.01890 Eigenvalues --- 0.02146 0.02164 0.02213 0.02224 0.02255 Eigenvalues --- 0.02288 0.02443 0.02812 0.07850 0.09541 Eigenvalues --- 0.10341 0.11853 0.15694 0.16001 0.16004 Eigenvalues --- 0.16017 0.16073 0.16621 0.18060 0.21884 Eigenvalues --- 0.22133 0.22689 0.22979 0.23827 0.25061 Eigenvalues --- 0.25183 0.30962 0.32612 0.32794 0.34390 Eigenvalues --- 0.35048 0.35297 0.35499 0.35685 0.35986 Eigenvalues --- 0.40392 0.43352 0.44809 0.46554 0.48152 Eigenvalues --- 0.49011 0.50148 0.53054 0.54708 0.85173 Eigenvalues --- 0.98459 RFO step: Lambda=-1.34939832D-05 EMin= 4.04482716D-07 Quartic linear search produced a step of -0.99966. Iteration 1 RMS(Cart)= 0.17539879 RMS(Int)= 0.07364983 Iteration 2 RMS(Cart)= 0.16487250 RMS(Int)= 0.02968981 Iteration 3 RMS(Cart)= 0.06629142 RMS(Int)= 0.00309867 Iteration 4 RMS(Cart)= 0.00399462 RMS(Int)= 0.00051746 Iteration 5 RMS(Cart)= 0.00002025 RMS(Int)= 0.00051727 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 0.03940 0.08666 0.00077 0.08742 2.71558 R2 2.09960 -0.01162 -0.04316 -0.00428 -0.04744 2.05215 R3 2.03483 0.00997 0.03059 0.00790 0.03849 2.07332 R4 2.21572 -0.04728 -0.15945 -0.00895 -0.16840 2.04732 R5 2.79318 -0.03123 -0.22278 -0.00193 -0.22471 2.56847 R6 2.77763 -0.00455 -0.10915 -0.00720 -0.11631 2.66132 R7 2.46777 0.06329 0.16477 0.00351 0.16829 2.63606 R8 2.55537 0.02036 0.05832 0.00399 0.06236 2.61773 R9 2.49055 0.03185 0.09625 0.00032 0.09657 2.58712 R10 2.71317 -0.01612 -0.07195 -0.00313 -0.07510 2.63807 R11 2.04264 0.00275 0.00887 0.00030 0.00917 2.05181 R12 2.52573 0.03330 0.10918 0.00444 0.11356 2.63929 R13 2.81194 -0.00527 -0.02948 0.00265 -0.02683 2.78511 R14 2.74585 -0.02729 -0.12555 -0.00244 -0.12803 2.61782 R15 2.04441 0.00105 0.00425 0.00017 0.00442 2.04883 R16 2.04276 0.00010 0.00307 0.00024 0.00331 2.04607 R17 2.29143 -0.00331 -0.00079 -0.00163 -0.00241 2.28901 R18 2.09261 0.00105 0.00444 0.00003 0.00447 2.09708 R19 1.81877 0.00432 0.00369 0.00064 0.00433 1.82310 A1 1.85567 -0.00303 -0.01702 0.00418 -0.01433 1.84133 A2 2.11221 -0.02791 -0.18534 -0.02422 -0.20945 1.90275 A3 1.73219 0.05405 0.21403 0.02486 0.23898 1.97117 A4 1.89390 0.00157 0.01623 -0.00270 0.01190 1.90580 A5 1.90455 -0.01226 0.01935 -0.00599 0.01193 1.91648 A6 1.95322 -0.00994 -0.03660 0.00585 -0.02935 1.92387 A7 1.98200 0.06674 0.09512 -0.03928 0.05584 2.03784 A8 2.05888 0.05649 0.09890 -0.02759 0.07104 2.12992 A9 2.05825 -0.03414 -0.01321 0.02609 0.01256 2.07081 A10 2.16525 -0.02245 -0.08696 0.00081 -0.08617 2.07908 A11 2.03762 0.00448 0.05061 0.00260 0.05339 2.09101 A12 2.04719 0.02318 0.01222 -0.00479 0.00733 2.05452 A13 2.19832 -0.02768 -0.06298 0.00218 -0.06088 2.13744 A14 2.08364 0.01117 0.02570 -0.00401 0.02184 2.10548 A15 2.13993 -0.00613 -0.03540 0.00320 -0.03225 2.10768 A16 2.05960 -0.00505 0.00951 0.00082 0.01029 2.06989 A17 2.13883 -0.00671 -0.05294 0.00278 -0.05012 2.08870 A18 2.08207 -0.00057 0.01913 -0.00148 0.01764 2.09971 A19 2.06202 0.00729 0.03406 -0.00133 0.03272 2.09474 A20 2.07591 0.00233 0.01630 -0.00157 0.01474 2.09065 A21 2.10090 0.00098 -0.00774 0.00021 -0.00752 2.09338 A22 2.10637 -0.00331 -0.00861 0.00138 -0.00723 2.09915 A23 2.06484 0.01124 0.04708 -0.00080 0.04634 2.11118 A24 2.12547 -0.00845 -0.07318 0.00037 -0.07285 2.05261 A25 2.09288 -0.00278 0.02610 0.00044 0.02650 2.11937 A26 2.17913 0.00059 0.00269 -0.00113 0.00153 2.18067 A27 2.00135 -0.00082 -0.00192 0.00029 -0.00167 1.99968 A28 2.10118 0.00047 0.00076 0.00094 0.00166 2.10283 A29 1.92116 0.00051 -0.01532 0.00328 -0.01204 1.90913 D1 -2.95406 0.01630 0.10033 -0.45311 -0.35302 2.97610 D2 -0.78628 -0.00561 -0.00697 -0.47149 -0.47597 -1.26224 D3 1.35387 0.00953 -0.01145 -0.45754 -0.47125 0.88263 D4 -0.79642 -0.01574 -0.09837 -0.40967 -0.50861 -1.30503 D5 2.38647 -0.01258 -0.06972 -0.39176 -0.46091 1.92557 D6 -3.07349 0.00059 -0.03048 0.02739 -0.00349 -3.07698 D7 0.05747 -0.00179 -0.04108 0.02693 -0.01457 0.04289 D8 0.02405 -0.00291 -0.05764 0.00888 -0.04885 -0.02480 D9 -3.12817 -0.00528 -0.06824 0.00841 -0.05994 3.09507 D10 3.08686 0.00058 0.00584 -0.02262 -0.01684 3.07002 D11 -0.05780 -0.00008 0.00800 -0.01554 -0.00771 -0.06551 D12 -0.01070 0.00196 0.02844 -0.00286 0.02549 0.01479 D13 3.12783 0.00129 0.03060 0.00422 0.03462 -3.12074 D14 -0.02563 0.00141 0.05060 -0.00865 0.04164 0.01601 D15 3.11101 0.00033 0.03384 -0.00481 0.02876 3.13977 D16 3.12764 0.00364 0.06112 -0.00810 0.05275 -3.10280 D17 -0.01891 0.00256 0.04436 -0.00426 0.03988 0.02096 D18 3.11873 0.00192 0.04587 0.00764 0.05349 -3.11096 D19 -0.03459 -0.00043 0.03575 0.00712 0.04289 0.00830 D20 0.01686 -0.00008 -0.01690 0.00331 -0.01374 0.00311 D21 3.13300 0.00003 0.00087 0.00160 0.00245 3.13546 D22 -3.12001 0.00096 -0.00034 -0.00037 -0.00102 -3.12103 D23 -0.00386 0.00107 0.01744 -0.00207 0.01518 0.01132 D24 -0.00289 -0.00076 -0.01323 0.00285 -0.01039 -0.01327 D25 3.14066 -0.00035 -0.00465 -0.00189 -0.00652 3.13414 D26 -3.11931 -0.00076 -0.03075 0.00454 -0.02633 3.13754 D27 0.02424 -0.00035 -0.02217 -0.00020 -0.02247 0.00177 D28 0.06116 -0.00251 -0.05160 0.00542 -0.04618 0.01498 D29 -3.13981 0.00212 0.00787 0.00733 0.01519 -3.12461 D30 -3.10476 -0.00260 -0.03499 0.00385 -0.03114 -3.13589 D31 -0.02254 0.00202 0.02448 0.00576 0.03024 0.00770 D32 0.00004 -0.00012 0.00705 -0.00301 0.00416 0.00420 D33 -3.13854 0.00054 0.00498 -0.00996 -0.00514 3.13950 D34 3.13967 -0.00052 -0.00156 0.00174 0.00029 3.13996 D35 0.00109 0.00014 -0.00363 -0.00521 -0.00902 -0.00793 Item Value Threshold Converged? Maximum Force 0.066743 0.000450 NO RMS Force 0.018575 0.000300 NO Maximum Displacement 2.050150 0.001800 NO RMS Displacement 0.375947 0.001200 NO Predicted change in Energy=-1.080713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033967 0.366777 0.176733 2 8 0 0.121740 -0.531471 1.287560 3 6 0 1.184076 -0.313225 2.106808 4 6 0 2.499694 -0.643579 1.728185 5 6 0 3.538722 -0.472627 2.628237 6 6 0 3.292686 0.006830 3.916034 7 6 0 1.985846 0.313537 4.301698 8 6 0 0.946852 0.154827 3.399292 9 1 0 -0.076306 0.382663 3.670495 10 1 0 1.788940 0.679618 5.303040 11 6 0 4.402636 0.178618 4.870301 12 8 0 5.566782 -0.053894 4.629598 13 1 0 4.097766 0.549029 5.870972 14 1 0 4.558610 -0.723867 2.353283 15 8 0 2.691906 -1.152621 0.471913 16 1 0 3.626026 -1.360830 0.350244 17 1 0 -0.815816 -0.066802 -0.439720 18 1 0 -0.368578 1.342638 0.550194 19 1 0 0.872653 0.479321 -0.405604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437022 0.000000 3 C 2.381433 1.359175 0.000000 4 C 3.138035 2.421030 1.408312 0.000000 5 C 4.413454 3.671055 2.416951 1.385242 0.000000 6 C 5.017823 4.153738 2.796778 2.416310 1.396006 7 C 4.593236 3.643344 2.419340 2.793400 2.414528 8 C 3.375177 2.368803 1.394942 2.416893 2.775970 9 H 3.494054 2.559930 2.125544 3.385487 3.858270 10 H 5.449760 4.513355 3.401102 3.877578 3.397642 11 C 6.461303 5.627285 4.270590 3.764319 2.489442 12 O 7.167521 6.406698 5.063579 4.262975 2.879898 13 H 7.037670 6.163111 4.837562 4.597699 3.445525 14 H 5.197945 4.567121 3.408351 2.153213 1.085769 15 O 3.134659 2.767104 2.377187 1.369046 2.414378 16 H 4.050960 3.721077 3.185296 1.918799 2.446585 17 H 1.085953 2.019511 3.247322 4.003135 5.342196 18 H 1.097151 2.072777 2.752392 3.682351 4.783350 19 H 1.083394 2.110065 2.652796 2.908818 4.149496 6 7 8 9 10 6 C 0.000000 7 C 1.396651 0.000000 8 C 2.406628 1.385292 0.000000 9 H 3.398771 2.157700 1.082734 0.000000 10 H 2.153527 1.084192 2.146805 2.496504 0.000000 11 C 1.473814 2.486441 3.755912 4.641346 2.696233 12 O 2.384193 3.614640 4.785495 5.740636 3.906872 13 H 2.182640 2.641645 4.024035 4.721510 2.381235 14 H 2.139784 3.389933 3.861481 4.943875 4.282745 15 O 3.683372 4.161177 3.650231 4.500114 5.245211 16 H 3.833597 4.594309 4.332652 5.269828 5.662905 17 H 5.988138 5.520418 4.230146 4.200329 6.349897 18 H 5.149574 4.547103 3.355385 3.277690 5.261561 19 H 4.975576 4.839977 3.819429 4.186221 5.785181 11 12 13 14 15 11 C 0.000000 12 O 1.211294 0.000000 13 H 1.109726 2.015572 0.000000 14 H 2.678468 2.578156 3.769189 0.000000 15 O 4.903531 5.172858 5.832829 2.684765 0.000000 16 H 4.837762 4.877242 5.860763 2.299478 0.964745 17 H 7.449081 8.150810 8.021682 6.092376 3.783410 18 H 6.540853 7.336234 6.992048 5.639038 3.949558 19 H 6.355028 6.904522 7.057027 4.758718 2.596720 16 17 18 19 16 H 0.000000 17 H 4.693454 0.000000 18 H 4.827585 1.779459 0.000000 19 H 3.396840 1.774920 1.788720 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 3.360340 0.128447 0.693183 2 8 0 2.522012 0.463766 -0.424762 3 6 0 1.179340 0.393649 -0.225583 4 6 0 0.497712 -0.836747 -0.155950 5 6 0 -0.881543 -0.853560 -0.028393 6 6 0 -1.606710 0.338607 0.012883 7 6 0 -0.935309 1.559838 -0.079049 8 6 0 0.445030 1.579265 -0.194464 9 1 0 0.992298 2.510494 -0.269445 10 1 0 -1.494828 2.488172 -0.054430 11 6 0 -3.074706 0.312059 0.140989 12 8 0 -3.745078 -0.692657 0.232543 13 1 0 -3.555557 1.312176 0.147330 14 1 0 -1.422892 -1.793232 0.024995 15 8 0 1.241543 -1.982645 -0.244943 16 1 0 0.655468 -2.748240 -0.211592 17 1 0 4.369084 0.076931 0.294342 18 1 0 3.306528 0.934967 1.435053 19 1 0 3.097151 -0.818330 1.149347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5628433 0.6770358 0.5539267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.8621571922 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= 345 RedAO= T EigKep= 1.70D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999447 0.032090 -0.000030 0.008745 Ang= 3.81 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998984 0.042898 -0.002085 0.013655 Ang= 5.17 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) = -535.481270728 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0038 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 -0.007054922 0.001868563 0.006048461 2 8 0.000149687 -0.001378525 -0.005399799 3 6 0.000882844 0.001702155 0.007530048 4 6 0.002611419 -0.002002378 -0.002930563 5 6 -0.000375610 -0.000158431 -0.001037656 6 6 -0.001895958 0.000446406 0.000813455 7 6 0.002709221 0.000398748 0.000950502 8 6 -0.000751274 -0.000490154 -0.003336024 9 1 -0.000095587 -0.000145023 0.000275568 10 1 0.000154838 -0.000092208 0.000028789 11 6 -0.000431042 -0.000009167 0.000405107 12 8 0.000395177 -0.000025180 -0.000057923 13 1 0.000062573 0.000091585 -0.000049359 14 1 -0.000228266 0.000052748 -0.000019040 15 8 -0.001751527 0.001976618 0.000876783 16 1 -0.000456494 0.000251696 0.000259235 17 1 -0.000708446 -0.000257451 -0.001540348 18 1 0.001543737 -0.000751826 -0.001871345 19 1 0.005239632 -0.001478179 -0.000945890 ------------------------------------------------------------------- Cartesian Forces: Max 0.007530048 RMS 0.002198424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005574352 RMS 0.001507124 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 18 19 17 DE= 8.47D-04 DEPred=-1.08D-03 R=-7.84D-01 Trust test=-7.84D-01 RLast= 9.83D-01 DXMaxT set to 2.92D-01 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96752. Iteration 1 RMS(Cart)= 0.12678725 RMS(Int)= 0.06464823 Iteration 2 RMS(Cart)= 0.14407302 RMS(Int)= 0.02576133 Iteration 3 RMS(Cart)= 0.04335494 RMS(Int)= 0.00198072 Iteration 4 RMS(Cart)= 0.00241298 RMS(Int)= 0.00000546 Iteration 5 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000202 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71558 -0.00159 -0.00071 0.00000 -0.00071 2.71486 R2 2.05215 0.00149 0.00413 0.00000 0.00413 2.05628 R3 2.07332 -0.00178 -0.00763 0.00000 -0.00763 2.06568 R4 2.04732 0.00474 0.00861 0.00000 0.00861 2.05592 R5 2.56847 0.00320 0.00180 0.00000 0.00180 2.57027 R6 2.66132 -0.00041 0.00689 0.00000 0.00689 2.66821 R7 2.63606 -0.00212 -0.00335 0.00000 -0.00335 2.63271 R8 2.61773 -0.00084 -0.00388 0.00000 -0.00388 2.61384 R9 2.58712 -0.00218 -0.00028 0.00000 -0.00028 2.58685 R10 2.63807 0.00126 0.00302 0.00000 0.00302 2.64109 R11 2.05181 -0.00022 -0.00028 0.00000 -0.00028 2.05152 R12 2.63929 -0.00121 -0.00421 0.00000 -0.00421 2.63508 R13 2.78511 0.00022 -0.00257 0.00000 -0.00257 2.78253 R14 2.61782 0.00190 0.00236 0.00000 0.00236 2.62018 R15 2.04883 -0.00003 -0.00016 0.00000 -0.00016 2.04867 R16 2.04607 0.00013 -0.00023 0.00000 -0.00023 2.04584 R17 2.28901 0.00040 0.00157 0.00000 0.00157 2.29059 R18 2.09708 -0.00003 -0.00003 0.00000 -0.00003 2.09705 R19 1.82310 -0.00053 -0.00062 0.00000 -0.00062 1.82249 A1 1.84133 0.00182 -0.00260 0.00000 -0.00260 1.83874 A2 1.90275 0.00322 0.02327 0.00000 0.02327 1.92602 A3 1.97117 -0.00557 -0.02407 0.00000 -0.02407 1.94710 A4 1.90580 0.00027 0.00420 0.00000 0.00420 1.91000 A5 1.91648 0.00035 0.00718 0.00000 0.00718 1.92366 A6 1.92387 0.00011 -0.00703 0.00000 -0.00703 1.91684 A7 2.03784 -0.00313 0.03803 0.00000 0.03803 2.07588 A8 2.12992 -0.00499 0.02699 0.00000 0.02699 2.15691 A9 2.07081 0.00360 -0.02494 0.00000 -0.02494 2.04588 A10 2.07908 0.00145 -0.00079 0.00000 -0.00079 2.07829 A11 2.09101 -0.00032 -0.00267 0.00000 -0.00268 2.08834 A12 2.05452 -0.00239 0.00473 0.00000 0.00473 2.05925 A13 2.13744 0.00272 -0.00205 0.00000 -0.00205 2.13539 A14 2.10548 -0.00045 0.00375 0.00000 0.00375 2.10923 A15 2.10768 0.00014 -0.00306 0.00000 -0.00306 2.10463 A16 2.06989 0.00031 -0.00075 0.00000 -0.00075 2.06913 A17 2.08870 0.00037 -0.00274 0.00000 -0.00274 2.08596 A18 2.09971 0.00010 0.00145 0.00000 0.00145 2.10116 A19 2.09474 -0.00047 0.00131 0.00000 0.00131 2.09604 A20 2.09065 -0.00021 0.00152 0.00000 0.00152 2.09216 A21 2.09338 -0.00006 -0.00021 0.00000 -0.00021 2.09317 A22 2.09915 0.00027 -0.00134 0.00000 -0.00134 2.09780 A23 2.11118 -0.00084 0.00073 0.00000 0.00073 2.11191 A24 2.05261 0.00061 -0.00034 0.00000 -0.00034 2.05227 A25 2.11937 0.00023 -0.00037 0.00000 -0.00037 2.11900 A26 2.18067 0.00003 0.00112 0.00000 0.00112 2.18179 A27 1.99968 0.00003 -0.00025 0.00000 -0.00025 1.99944 A28 2.10283 -0.00006 -0.00087 0.00000 -0.00087 2.10196 A29 1.90913 -0.00042 -0.00318 0.00000 -0.00318 1.90595 D1 2.97610 -0.00091 0.43866 0.00000 0.43866 -2.86842 D2 -1.26224 0.00195 0.45376 0.00000 0.45376 -0.80849 D3 0.88263 0.00062 0.44486 0.00000 0.44486 1.32749 D4 -1.30503 0.00281 0.39688 0.00000 0.39688 -0.90815 D5 1.92557 0.00206 0.37846 0.00000 0.37846 2.30402 D6 -3.07698 -0.00048 -0.02613 0.00000 -0.02612 -3.10310 D7 0.04289 0.00021 -0.02566 0.00000 -0.02566 0.01724 D8 -0.02480 0.00038 -0.00852 0.00000 -0.00852 -0.03332 D9 3.09507 0.00107 -0.00806 0.00000 -0.00806 3.08702 D10 3.07002 0.00007 0.02195 0.00000 0.02195 3.09198 D11 -0.06551 0.00029 0.01520 0.00000 0.01521 -0.05030 D12 0.01479 -0.00032 0.00286 0.00000 0.00286 0.01766 D13 -3.12074 -0.00010 -0.00388 0.00000 -0.00388 -3.12462 D14 0.01601 -0.00018 0.00869 0.00000 0.00869 0.02470 D15 3.13977 0.00007 0.00492 0.00000 0.00492 -3.13850 D16 -3.10280 -0.00084 0.00812 0.00000 0.00812 -3.09468 D17 0.02096 -0.00059 0.00435 0.00000 0.00435 0.02531 D18 -3.11096 -0.00039 -0.00736 0.00000 -0.00736 -3.11832 D19 0.00830 0.00028 -0.00689 0.00000 -0.00689 0.00141 D20 0.00311 -0.00011 -0.00306 0.00000 -0.00306 0.00005 D21 3.13546 0.00003 -0.00153 0.00000 -0.00153 3.13393 D22 -3.12103 -0.00036 0.00066 0.00000 0.00066 -3.12037 D23 0.01132 -0.00021 0.00219 0.00000 0.00219 0.01351 D24 -0.01327 0.00018 -0.00276 0.00000 -0.00276 -0.01603 D25 3.13414 0.00006 0.00181 0.00000 0.00181 3.13596 D26 3.13754 0.00003 -0.00429 0.00000 -0.00429 3.13325 D27 0.00177 -0.00009 0.00028 0.00000 0.00028 0.00206 D28 0.01498 -0.00004 -0.00526 0.00000 -0.00526 0.00972 D29 -3.12461 -0.00018 -0.00708 0.00000 -0.00708 -3.13170 D30 -3.13589 0.00012 -0.00374 0.00000 -0.00374 -3.13963 D31 0.00770 -0.00003 -0.00556 0.00000 -0.00556 0.00213 D32 0.00420 0.00005 0.00279 0.00000 0.00280 0.00700 D33 3.13950 -0.00018 0.00980 0.00000 0.00980 -3.13389 D34 3.13996 0.00016 -0.00179 0.00000 -0.00179 3.13817 D35 -0.00793 -0.00006 0.00522 0.00000 0.00522 -0.00272 Item Value Threshold Converged? Maximum Force 0.005574 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 1.480137 0.001800 NO RMS Displacement 0.290476 0.001200 NO Predicted change in Energy=-4.771002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026899 0.236792 0.081296 2 8 0 0.043751 -0.390187 1.373797 3 6 0 1.139156 -0.236999 2.165355 4 6 0 2.457204 -0.503651 1.734931 5 6 0 3.508544 -0.363692 2.622794 6 6 0 3.280787 0.010258 3.950043 7 6 0 1.976387 0.244926 4.383506 8 6 0 0.920533 0.124608 3.492895 9 1 0 -0.101039 0.307890 3.800863 10 1 0 1.791569 0.530214 5.412945 11 6 0 4.406699 0.146888 4.889071 12 8 0 5.572046 -0.033220 4.608392 13 1 0 4.115212 0.438210 5.919425 14 1 0 4.528190 -0.561959 2.307234 15 8 0 2.639424 -0.920184 0.443736 16 1 0 3.577706 -1.084359 0.292816 17 1 0 -1.014718 0.220838 -0.233068 18 1 0 0.368249 1.272500 0.156671 19 1 0 0.643667 -0.303934 -0.633438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436644 0.000000 3 C 2.409335 1.360126 0.000000 4 C 3.031361 2.442959 1.411955 0.000000 5 C 4.352200 3.683135 2.416464 1.383187 0.000000 6 C 5.060268 4.156417 2.798720 2.418494 1.397605 7 C 4.723303 3.632740 2.419381 2.794013 2.412058 8 C 3.528481 2.350390 1.393169 2.417955 2.773682 9 H 3.722446 2.529610 2.123647 3.386928 3.855899 10 H 5.623757 4.496301 3.400162 3.878110 3.395881 11 C 6.504263 5.628580 4.271163 3.764616 2.490659 12 O 7.163531 6.414989 5.065617 4.263840 2.882682 13 H 7.130121 6.158390 4.837960 4.598487 3.446573 14 H 5.084725 4.583776 3.407533 2.149399 1.085618 15 O 2.880147 2.807745 2.383593 1.368900 2.411088 16 H 3.794524 3.760218 3.189192 1.916361 2.439865 17 H 1.088138 2.018842 3.255951 4.056124 5.381219 18 H 1.093112 2.085958 2.628249 3.163755 4.315129 19 H 1.087948 2.096743 2.843102 2.989645 4.337527 6 7 8 9 10 6 C 0.000000 7 C 1.394425 0.000000 8 C 2.406837 1.386540 0.000000 9 H 3.398175 2.158504 1.082611 0.000000 10 H 2.151327 1.084108 2.147047 2.496037 0.000000 11 C 1.472453 2.484275 3.755417 4.640024 2.694492 12 O 2.384362 3.613406 4.786003 5.740414 3.905992 13 H 2.181255 2.640261 4.023974 4.720388 2.379980 14 H 2.140623 3.387280 3.859062 4.941389 4.281048 15 O 3.683918 4.161597 3.652882 4.504287 5.245526 16 H 3.829054 4.589659 4.331590 5.270476 5.657990 17 H 5.999510 5.500913 4.199673 4.137026 6.312560 18 H 4.946292 4.637688 3.571143 3.798795 5.495930 19 H 5.297303 5.219878 4.157755 4.537835 6.210654 11 12 13 14 15 11 C 0.000000 12 O 1.212128 0.000000 13 H 1.109713 2.015792 0.000000 14 H 2.680131 2.581575 3.770784 0.000000 15 O 4.901316 5.170236 5.831496 2.677384 0.000000 16 H 4.829985 4.868930 5.853704 2.287838 0.964419 17 H 7.458789 8.178615 8.013526 6.147335 3.887512 18 H 6.322317 6.971530 6.924241 5.029440 3.169938 19 H 6.697892 7.199930 7.452679 4.878899 2.350131 16 17 18 19 16 H 0.000000 17 H 4.803171 0.000000 18 H 3.984210 1.780586 0.000000 19 H 3.174208 1.784915 1.784733 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 3.390740 -0.073881 0.555198 2 8 0 2.504493 0.646369 -0.316439 3 6 0 1.162000 0.484624 -0.169842 4 6 0 0.525506 -0.775444 -0.142935 5 6 0 -0.851794 -0.844256 -0.035625 6 6 0 -1.625520 0.318442 0.017116 7 6 0 -0.999692 1.563261 -0.039324 8 6 0 0.381995 1.638200 -0.127741 9 1 0 0.894051 2.591295 -0.165900 10 1 0 -1.593762 2.469429 -0.004226 11 6 0 -3.091785 0.233279 0.121666 12 8 0 -3.726136 -0.798038 0.178570 13 1 0 -3.610160 1.214161 0.146583 14 1 0 -1.356608 -1.805041 -0.010669 15 8 0 1.308507 -1.893075 -0.251081 16 1 0 0.746318 -2.676598 -0.239350 17 1 0 4.357558 0.414301 0.450385 18 1 0 3.053072 0.006681 1.591723 19 1 0 3.465914 -1.121621 0.271962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6165821 0.6771803 0.5504559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4309787605 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= 345 RedAO= T EigKep= 1.64D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000861 -0.000008 0.000238 Ang= 0.10 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999472 -0.031341 0.000027 -0.008515 Ang= -3.72 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) = -535.482118254 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0038 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 -0.000020583 0.000183627 0.000125666 2 8 -0.000124464 -0.000057684 -0.000174340 3 6 0.000071972 0.000075583 0.000232888 4 6 0.000111682 -0.000036667 -0.000079738 5 6 -0.000024108 -0.000016890 -0.000065809 6 6 -0.000087622 0.000013598 0.000048995 7 6 0.000130849 -0.000001934 0.000043819 8 6 -0.000058067 -0.000025871 -0.000153534 9 1 0.000002132 -0.000001056 0.000005357 10 1 0.000003070 0.000001446 -0.000001180 11 6 0.000000220 0.000020082 0.000008914 12 8 0.000006267 -0.000007962 -0.000001473 13 1 0.000000606 -0.000002440 -0.000001781 14 1 -0.000004355 0.000001838 0.000002309 15 8 -0.000041331 0.000007931 0.000051502 16 1 -0.000008524 0.000013023 -0.000000075 17 1 -0.000026359 -0.000013118 -0.000005527 18 1 -0.000019697 -0.000053066 -0.000016088 19 1 0.000088314 -0.000100440 -0.000019906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232888 RMS 0.000069403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138930 RMS 0.000039960 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 20 ITU= 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00119 0.00000 0.00365 0.01199 0.01856 Eigenvalues --- 0.02091 0.02163 0.02191 0.02217 0.02226 Eigenvalues --- 0.02253 0.02280 0.02647 0.07362 0.08524 Eigenvalues --- 0.10262 0.14653 0.15674 0.15996 0.16006 Eigenvalues --- 0.16028 0.16063 0.16237 0.19820 0.22040 Eigenvalues --- 0.22335 0.23467 0.23600 0.23765 0.25001 Eigenvalues --- 0.25085 0.32605 0.33301 0.34590 0.35107 Eigenvalues --- 0.35284 0.35498 0.35653 0.35767 0.36681 Eigenvalues --- 0.40691 0.42611 0.44339 0.45171 0.46318 Eigenvalues --- 0.48601 0.49730 0.51731 0.54511 0.68272 Eigenvalues --- 0.98482 RFO step: Lambda=-1.19078441D-03 EMin=-1.19077547D-03 I= 1 Eig= -1.19D-03 Dot1= 1.89D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.89D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.34D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13390901 RMS(Int)= 0.02171950 Iteration 2 RMS(Cart)= 0.02589362 RMS(Int)= 0.00142683 Iteration 3 RMS(Cart)= 0.00140281 RMS(Int)= 0.00028456 Iteration 4 RMS(Cart)= 0.00000397 RMS(Int)= 0.00028455 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71486 -0.00007 0.00000 -0.00275 -0.00275 2.71211 R2 2.05628 0.00003 0.00000 0.00215 0.00215 2.05843 R3 2.06568 -0.00006 0.00000 0.00448 0.00448 2.07016 R4 2.05592 0.00011 0.00000 0.00512 0.00512 2.06104 R5 2.57027 0.00014 0.00000 -0.03853 -0.03853 2.53174 R6 2.66821 0.00003 0.00000 0.00172 0.00151 2.66972 R7 2.63271 -0.00010 0.00000 0.01301 0.01301 2.64572 R8 2.61384 -0.00005 0.00000 -0.00031 -0.00051 2.61333 R9 2.58685 -0.00006 0.00000 0.01241 0.01241 2.59926 R10 2.64109 0.00005 0.00000 -0.00048 -0.00048 2.64061 R11 2.05152 -0.00001 0.00000 0.00098 0.00098 2.05251 R12 2.63508 -0.00006 0.00000 0.00686 0.00707 2.64215 R13 2.78253 0.00001 0.00000 -0.00588 -0.00588 2.77666 R14 2.62018 0.00009 0.00000 -0.01024 -0.01004 2.61015 R15 2.04867 -0.00000 0.00000 0.00062 0.00062 2.04928 R16 2.04584 -0.00000 0.00000 -0.00065 -0.00065 2.04518 R17 2.29059 0.00001 0.00000 0.00090 0.00090 2.29149 R18 2.09705 -0.00000 0.00000 0.00107 0.00107 2.09812 R19 1.82249 -0.00001 0.00000 0.00065 0.00065 1.82314 A1 1.83874 0.00001 0.00000 0.03187 0.03129 1.87003 A2 1.92602 0.00004 0.00000 0.04153 0.04084 1.96687 A3 1.94710 -0.00012 0.00000 -0.00148 -0.00174 1.94536 A4 1.91000 0.00001 0.00000 -0.00512 -0.00610 1.90390 A5 1.92366 0.00003 0.00000 -0.06162 -0.06173 1.86193 A6 1.91684 0.00003 0.00000 -0.00454 -0.00491 1.91194 A7 2.07588 -0.00012 0.00000 0.03619 0.03619 2.11207 A8 2.15691 -0.00011 0.00000 -0.00565 -0.00537 2.15154 A9 2.04588 0.00007 0.00000 0.00523 0.00552 2.05139 A10 2.07829 0.00004 0.00000 0.00167 0.00092 2.07921 A11 2.08834 -0.00001 0.00000 0.00041 -0.00057 2.08777 A12 2.05925 -0.00005 0.00000 -0.00777 -0.00741 2.05185 A13 2.13539 0.00006 0.00000 0.00689 0.00723 2.14262 A14 2.10923 -0.00001 0.00000 0.00116 0.00045 2.10968 A15 2.10463 0.00001 0.00000 0.00812 0.00841 2.11304 A16 2.06913 0.00000 0.00000 -0.00897 -0.00867 2.06046 A17 2.08596 0.00001 0.00000 -0.00183 -0.00226 2.08370 A18 2.10116 -0.00000 0.00000 -0.00314 -0.00317 2.09799 A19 2.09604 -0.00001 0.00000 0.00475 0.00471 2.10076 A20 2.09216 -0.00001 0.00000 0.00564 0.00553 2.09769 A21 2.09317 0.00000 0.00000 0.00156 0.00153 2.09470 A22 2.09780 0.00001 0.00000 -0.00703 -0.00705 2.09075 A23 2.11191 -0.00002 0.00000 -0.00478 -0.00505 2.10686 A24 2.05227 0.00002 0.00000 0.01329 0.01342 2.06569 A25 2.11900 0.00001 0.00000 -0.00851 -0.00838 2.11062 A26 2.18179 -0.00000 0.00000 0.00188 0.00141 2.18319 A27 1.99944 0.00000 0.00000 0.00056 0.00009 1.99952 A28 2.10196 0.00000 0.00000 -0.00243 -0.00290 2.09906 A29 1.90595 -0.00000 0.00000 0.00687 0.00687 1.91282 D1 -2.86842 -0.00003 0.00000 -0.04566 -0.04636 -2.91478 D2 -0.80849 0.00001 0.00000 -0.01253 -0.01202 -0.82050 D3 1.32749 -0.00001 0.00000 0.00984 0.01002 1.33751 D4 -0.90815 0.00002 0.00000 0.20445 0.20445 -0.70370 D5 2.30402 0.00001 0.00000 0.18336 0.18336 2.48739 D6 -3.10310 -0.00001 0.00000 0.06049 0.06048 -3.04262 D7 0.01724 -0.00000 0.00000 0.03619 0.03634 0.05358 D8 -0.03332 0.00000 0.00000 0.08208 0.08205 0.04873 D9 3.08702 0.00001 0.00000 0.05778 0.05791 -3.13826 D10 3.09198 -0.00000 0.00000 -0.00985 -0.00976 3.08222 D11 -0.05030 0.00000 0.00000 -0.01561 -0.01556 -0.06586 D12 0.01766 -0.00000 0.00000 -0.02964 -0.02966 -0.01201 D13 -3.12462 0.00000 0.00000 -0.03539 -0.03546 3.12311 D14 0.02470 -0.00000 0.00000 -0.08701 -0.08695 -0.06225 D15 -3.13850 0.00000 0.00000 -0.07040 -0.07028 3.07441 D16 -3.09468 -0.00000 0.00000 -0.06142 -0.06130 3.12720 D17 0.02531 -0.00000 0.00000 -0.04481 -0.04464 -0.01932 D18 -3.11832 -0.00001 0.00000 -0.31053 -0.31054 2.85432 D19 0.00141 -0.00001 0.00000 -0.33562 -0.33561 -0.33420 D20 0.00005 -0.00000 0.00000 0.03825 0.03827 0.03832 D21 3.13393 0.00000 0.00000 0.00462 0.00470 3.13863 D22 -3.12037 -0.00000 0.00000 0.02177 0.02189 -3.09848 D23 0.01351 -0.00000 0.00000 -0.01187 -0.01168 0.00182 D24 -0.01603 0.00000 0.00000 0.01518 0.01522 -0.00081 D25 3.13596 0.00000 0.00000 -0.00422 -0.00427 3.13169 D26 3.13325 -0.00000 0.00000 0.04875 0.04889 -3.10104 D27 0.00206 -0.00000 0.00000 0.02935 0.02940 0.03145 D28 0.00972 -0.00001 0.00000 0.10892 0.10894 0.11866 D29 -3.13170 0.00000 0.00000 0.05158 0.05163 -3.08007 D30 -3.13963 -0.00001 0.00000 0.07506 0.07501 -3.06463 D31 0.00213 0.00000 0.00000 0.01772 0.01769 0.01983 D32 0.00700 0.00000 0.00000 -0.01886 -0.01884 -0.01184 D33 -3.13389 -0.00000 0.00000 -0.01289 -0.01290 3.13640 D34 3.13817 0.00000 0.00000 0.00064 0.00066 3.13883 D35 -0.00272 -0.00000 0.00000 0.00661 0.00660 0.00389 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.791831 0.001800 NO RMS Displacement 0.151074 0.001200 NO Predicted change in Energy=-2.156654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051588 0.121145 0.053908 2 8 0 0.036672 -0.297272 1.426666 3 6 0 1.121769 -0.163302 2.200950 4 6 0 2.434490 -0.421481 1.747098 5 6 0 3.488623 -0.373110 2.640920 6 6 0 3.283712 -0.000033 3.971862 7 6 0 1.987636 0.283228 4.413238 8 6 0 0.921567 0.195255 3.539422 9 1 0 -0.087132 0.407187 3.869432 10 1 0 1.815731 0.564784 5.446278 11 6 0 4.413797 0.042773 4.909971 12 8 0 5.577611 -0.112299 4.606833 13 1 0 4.136247 0.291142 5.955913 14 1 0 4.498086 -0.627838 2.331410 15 8 0 2.594499 -0.767182 0.425432 16 1 0 3.520377 -0.665339 0.174139 17 1 0 -0.981998 0.131887 -0.289755 18 1 0 0.483681 1.118985 -0.079107 19 1 0 0.583311 -0.593588 -0.575344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435187 0.000000 3 C 2.415778 1.339738 0.000000 4 C 2.973140 2.422320 1.412754 0.000000 5 C 4.330142 3.660072 2.416525 1.382915 0.000000 6 C 5.080519 4.136380 2.799426 2.418340 1.397349 7 C 4.772662 3.614256 2.417299 2.793670 2.413474 8 C 3.593211 2.342938 1.400054 2.425226 2.778511 9 H 3.828745 2.545328 2.137927 3.398466 3.860587 10 H 5.690928 4.479449 3.397624 3.878081 3.398272 11 C 6.528120 5.604307 4.268338 3.759913 2.485457 12 O 7.163836 6.391375 5.064129 4.260620 2.880400 13 H 7.179624 6.137330 4.836667 4.595424 3.442358 14 H 5.051667 4.564214 3.410620 2.154630 1.086139 15 O 2.719109 2.786712 2.384548 1.375469 2.421392 16 H 3.558864 3.720282 3.180145 1.926867 2.484233 17 H 1.089275 2.041560 3.273619 4.015891 5.369388 18 H 1.095482 2.114936 2.692596 3.084431 4.319094 19 H 1.090657 2.096345 2.860575 2.974933 4.339793 6 7 8 9 10 6 C 0.000000 7 C 1.398164 0.000000 8 C 2.409330 1.381229 0.000000 9 H 3.396897 2.148430 1.082264 0.000000 10 H 2.155897 1.084434 2.138265 2.476321 0.000000 11 C 1.469344 2.488136 3.754640 4.633991 2.703714 12 O 2.382806 3.616883 4.786721 5.736108 3.913420 13 H 2.179003 2.645078 4.022783 4.712090 2.391528 14 H 2.135398 3.386209 3.863711 4.945808 4.280161 15 O 3.693332 4.168242 3.663594 4.520114 5.252572 16 H 3.862815 4.606412 4.338152 5.274431 5.675779 17 H 6.031174 5.564150 4.276701 4.263263 6.396621 18 H 5.050022 4.810564 3.760156 4.052585 5.710637 19 H 5.321800 5.256128 4.203331 4.605115 6.254648 11 12 13 14 15 11 C 0.000000 12 O 1.212602 0.000000 13 H 1.110277 2.015022 0.000000 14 H 2.665671 2.570739 3.756657 0.000000 15 O 4.906828 5.178025 5.838087 2.697372 0.000000 16 H 4.871111 4.918011 5.892628 2.368785 0.964764 17 H 7.493977 8.189302 8.076519 6.122010 3.756481 18 H 6.441656 7.030093 7.102677 4.997743 2.875367 19 H 6.720585 7.213156 7.487551 4.876050 2.253123 16 17 18 19 16 H 0.000000 17 H 4.595884 0.000000 18 H 3.531213 1.779593 0.000000 19 H 3.032034 1.748733 1.785800 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 3.409125 -0.147158 0.389054 2 8 0 2.468112 0.712189 -0.271081 3 6 0 1.148566 0.531484 -0.126023 4 6 0 0.538395 -0.742533 -0.104910 5 6 0 -0.840666 -0.839408 -0.069422 6 6 0 -1.637814 0.304734 0.020446 7 6 0 -1.031412 1.564526 0.028406 8 6 0 0.343164 1.674221 -0.050974 9 1 0 0.824800 2.643408 -0.050597 10 1 0 -1.640765 2.459554 0.088511 11 6 0 -3.101895 0.184926 0.053368 12 8 0 -3.714380 -0.859119 0.125728 13 1 0 -3.644158 1.153720 0.063612 14 1 0 -1.336096 -1.804894 -0.115058 15 8 0 1.360309 -1.843111 -0.176322 16 1 0 0.874224 -2.628581 0.102117 17 1 0 4.386195 0.328372 0.313394 18 1 0 3.168319 -0.304705 1.446065 19 1 0 3.490370 -1.111291 -0.114315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6609133 0.6790175 0.5484875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.3433823457 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= 345 RedAO= T EigKep= 1.47D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999930 -0.010551 -0.000636 -0.005342 Ang= -1.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.479383744 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0038 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 -0.001359201 -0.004223056 -0.010993003 2 8 -0.014141272 0.002726453 -0.007723141 3 6 0.010082409 0.002833224 0.004847912 4 6 0.000805735 -0.001188687 0.000883195 5 6 0.001150438 0.003127214 -0.001494838 6 6 -0.003043119 -0.004195010 0.001131910 7 6 0.003624653 -0.001649082 0.002033248 8 6 -0.000401513 -0.001111219 -0.004382083 9 1 -0.000630466 -0.000455576 -0.001237185 10 1 0.000632420 0.000029946 -0.000010792 11 6 0.000790278 0.007993397 0.000027391 12 8 0.000103036 -0.003117757 0.000271838 13 1 -0.000208313 -0.001757603 0.000162739 14 1 -0.000676749 0.000842880 -0.001116472 15 8 0.004099445 -0.000315362 0.002813905 16 1 0.000206704 -0.001770761 0.001700557 17 1 -0.002178392 0.001945057 0.006354804 18 1 0.000069485 -0.002166705 0.004029278 19 1 0.001074422 0.002452646 0.002700736 ------------------------------------------------------------------- Cartesian Forces: Max 0.014141272 RMS 0.003800547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016572926 RMS 0.003832269 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 21 20 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.31423 -0.02179 0.00000 0.00329 0.01106 Eigenvalues --- 0.01359 0.01920 0.02168 0.02185 0.02217 Eigenvalues --- 0.02227 0.02260 0.02452 0.02812 0.05453 Eigenvalues --- 0.08433 0.10350 0.13282 0.15860 0.16001 Eigenvalues --- 0.16004 0.16032 0.16101 0.17140 0.18944 Eigenvalues --- 0.21979 0.22498 0.22633 0.23593 0.24778 Eigenvalues --- 0.25048 0.26457 0.32606 0.33112 0.34128 Eigenvalues --- 0.35031 0.35305 0.35501 0.35675 0.35888 Eigenvalues --- 0.40566 0.42262 0.45170 0.45249 0.46091 Eigenvalues --- 0.48437 0.49921 0.52431 0.54717 0.80651 Eigenvalues --- 0.98435 RFO step: Lambda=-3.14227127D-01 EMin=-3.14227123D-01 I= 1 Eig= -3.14D-01 Dot1= -2.50D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.18D-02 Dot1= 7.12D-06 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.21D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.57D-06. Quartic linear search produced a step of -0.99968. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.20107628 RMS(Int)= 0.01409619 Iteration 2 RMS(Cart)= 0.02131281 RMS(Int)= 0.00267094 Iteration 3 RMS(Cart)= 0.00030132 RMS(Int)= 0.00265769 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00265769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71211 -0.00261 0.00275 -0.17940 -0.17665 2.53546 R2 2.05843 0.00008 -0.00215 -0.01028 -0.01242 2.04601 R3 2.07016 -0.00244 -0.00448 -0.23651 -0.24099 1.82917 R4 2.06104 -0.00264 -0.00512 -0.16305 -0.16816 1.89288 R5 2.53174 0.01657 0.03852 -0.00195 0.03656 2.56830 R6 2.66972 0.00524 -0.00151 0.03012 0.02807 2.69779 R7 2.64572 -0.00270 -0.01301 -0.05453 -0.06782 2.57790 R8 2.61333 -0.00046 0.00051 -0.05644 -0.05619 2.55714 R9 2.59926 -0.00331 -0.01241 -0.00446 -0.01687 2.58239 R10 2.64061 -0.00046 0.00048 0.03634 0.03708 2.67769 R11 2.05251 -0.00051 -0.00098 0.00438 0.00340 2.05590 R12 2.64215 -0.00360 -0.00706 -0.03977 -0.04628 2.59587 R13 2.77666 0.00091 0.00587 -0.02266 -0.01679 2.75987 R14 2.61015 0.00292 0.01003 0.03950 0.04981 2.65995 R15 2.04928 -0.00010 -0.00062 -0.00347 -0.00409 2.04519 R16 2.04518 0.00012 0.00065 -0.00341 -0.00276 2.04243 R17 2.29149 0.00043 -0.00090 0.00167 0.00077 2.29226 R18 2.09812 -0.00019 -0.00107 -0.00423 -0.00530 2.09282 R19 1.82314 -0.00043 -0.00065 -0.00611 -0.00677 1.81637 A1 1.87003 -0.00712 -0.03128 -0.08101 -0.11426 1.75576 A2 1.96687 -0.00561 -0.04083 0.07265 0.03121 1.99808 A3 1.94536 0.00202 0.00174 -0.12040 -0.12143 1.82393 A4 1.90390 0.00288 0.00610 0.10179 0.10819 2.01209 A5 1.86193 0.00673 0.06171 0.03077 0.08635 1.94828 A6 1.91194 0.00168 0.00490 -0.00194 0.00135 1.91329 A7 2.11207 0.01028 -0.03618 0.11365 0.07747 2.18954 A8 2.15154 0.01526 0.00537 0.04268 0.04872 2.20026 A9 2.05139 -0.01102 -0.00552 -0.08047 -0.08487 1.96653 A10 2.07921 -0.00427 -0.00092 0.03659 0.03299 2.11221 A11 2.08777 0.00068 0.00057 -0.03855 -0.03989 2.04789 A12 2.05185 0.00739 0.00740 0.01081 0.01914 2.07098 A13 2.14262 -0.00809 -0.00723 0.02588 0.01961 2.16223 A14 2.10968 0.00143 -0.00045 0.03246 0.03059 2.14027 A15 2.11304 -0.00185 -0.00841 -0.00870 -0.01661 2.09643 A16 2.06046 0.00042 0.00867 -0.02382 -0.01454 2.04592 A17 2.08370 -0.00081 0.00226 -0.01387 -0.01200 2.07170 A18 2.09799 0.00116 0.00317 -0.01988 -0.01647 2.08151 A19 2.10076 -0.00033 -0.00471 0.03361 0.02917 2.12993 A20 2.09769 -0.00019 -0.00553 0.00057 -0.00595 2.09175 A21 2.09470 -0.00053 -0.00153 0.02090 0.01941 2.11412 A22 2.09075 0.00073 0.00705 -0.02126 -0.01410 2.07665 A23 2.10686 0.00325 0.00505 -0.01467 -0.01116 2.09570 A24 2.06569 -0.00309 -0.01342 0.02595 0.01331 2.07900 A25 2.11062 -0.00015 0.00838 -0.01139 -0.00230 2.10832 A26 2.18319 -0.00006 -0.00141 0.00059 -0.01219 2.17101 A27 1.99952 0.00011 -0.00009 -0.01637 -0.02789 1.97163 A28 2.09906 0.00018 0.00290 0.02709 0.01827 2.11733 A29 1.91282 -0.00197 -0.00687 0.00008 -0.00679 1.90603 D1 -2.91478 0.00437 0.04634 -0.06299 -0.01075 -2.92553 D2 -0.82050 -0.00013 0.01201 0.05288 0.06334 -0.75716 D3 1.33751 -0.00059 -0.01002 0.01287 -0.00149 1.33602 D4 -0.70370 -0.00284 -0.20438 -0.02451 -0.22880 -0.93250 D5 2.48739 -0.00189 -0.18330 0.00326 -0.18014 2.30725 D6 -3.04262 -0.00050 -0.06046 -0.05916 -0.11709 3.12347 D7 0.05358 -0.00109 -0.03633 -0.10331 -0.13836 -0.08478 D8 0.04873 -0.00163 -0.08203 -0.09048 -0.17256 -0.12383 D9 -3.13826 -0.00222 -0.05790 -0.13464 -0.19382 2.95111 D10 3.08222 0.00020 0.00976 0.04025 0.05232 3.13453 D11 -0.06586 0.00024 0.01556 0.02147 0.03888 -0.02698 D12 -0.01201 0.00052 0.02965 0.06646 0.09751 0.08550 D13 3.12311 0.00056 0.03545 0.04768 0.08407 -3.07601 D14 -0.06225 0.00154 0.08692 0.04316 0.12866 0.06642 D15 3.07441 0.00100 0.07025 0.02788 0.09625 -3.11252 D16 3.12720 0.00173 0.06129 0.09024 0.15127 -3.00471 D17 -0.01932 0.00119 0.04462 0.07496 0.11886 0.09954 D18 2.85432 0.00204 0.31044 -0.08544 0.22601 3.08033 D19 -0.33420 0.00169 0.33550 -0.13290 0.20160 -0.13260 D20 0.03832 -0.00051 -0.03826 0.02989 -0.01012 0.02820 D21 3.13863 -0.00003 -0.00470 0.02701 0.02067 -3.12389 D22 -3.09848 0.00002 -0.02189 0.04468 0.02142 -3.07706 D23 0.00182 0.00049 0.01168 0.04180 0.05221 0.05403 D24 -0.00081 -0.00058 -0.01522 -0.05255 -0.06865 -0.06945 D25 3.13169 0.00018 0.00427 -0.02525 -0.01980 3.11189 D26 -3.10104 -0.00109 -0.04887 -0.04837 -0.09920 3.08294 D27 0.03145 -0.00033 -0.02939 -0.02107 -0.05035 -0.01890 D28 0.11866 -0.00314 -0.10891 -0.10444 -0.21266 -0.09400 D29 -3.08007 0.00145 -0.05161 0.12593 0.07265 -3.00741 D30 -3.06463 -0.00267 -0.07498 -0.10851 -0.18182 3.03673 D31 0.01983 0.00192 -0.01769 0.12187 0.10349 0.12331 D32 -0.01184 0.00060 0.01883 0.00476 0.02506 0.01322 D33 3.13640 0.00057 0.01289 0.02388 0.03867 -3.10811 D34 3.13883 -0.00016 -0.00066 -0.02270 -0.02291 3.11592 D35 0.00389 -0.00018 -0.00660 -0.00357 -0.00930 -0.00542 Item Value Threshold Converged? Maximum Force 0.016573 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.879772 0.001800 NO RMS Displacement 0.200496 0.001200 NO Predicted change in Energy=-4.562300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038748 0.315690 0.127083 2 8 0 0.111720 -0.269126 1.325219 3 6 0 1.221828 -0.193200 2.105610 4 6 0 2.555035 -0.507576 1.703378 5 6 0 3.535329 -0.347944 2.622421 6 6 0 3.272567 0.035219 3.961060 7 6 0 1.968291 0.220714 4.350208 8 6 0 0.932433 0.111457 3.403446 9 1 0 -0.096250 0.284642 3.686220 10 1 0 1.721030 0.486792 5.369703 11 6 0 4.389149 0.207856 4.886472 12 8 0 5.545274 -0.044492 4.619846 13 1 0 4.062509 0.373923 5.931568 14 1 0 4.571008 -0.548281 2.356262 15 8 0 2.758477 -1.022361 0.453961 16 1 0 3.702054 -1.130895 0.306459 17 1 0 -1.104437 0.194847 -0.021053 18 1 0 0.284160 1.227094 0.082206 19 1 0 0.488837 -0.259420 -0.500806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.341708 0.000000 3 C 2.400540 1.359087 0.000000 4 C 3.144866 2.483878 1.427607 0.000000 5 C 4.409211 3.661972 2.375568 1.353181 0.000000 6 C 5.073741 4.126892 2.774959 2.430351 1.416973 7 C 4.676752 3.582926 2.401406 2.807202 2.400881 8 C 3.423370 2.266593 1.364165 2.430282 2.756106 9 H 3.559737 2.433976 2.112816 3.404201 3.836691 10 H 5.532736 4.418048 3.371335 3.889251 3.396473 11 C 6.501514 5.586272 4.233906 3.742714 2.482711 12 O 7.176068 6.358344 5.003566 4.202590 2.849855 13 H 7.107443 6.102516 4.798860 4.574616 3.427750 14 H 5.192835 4.585436 3.377264 2.119448 1.087937 15 O 3.117964 2.886482 2.403485 1.366541 2.400115 16 H 4.014771 3.830276 3.204330 1.911952 2.450405 17 H 1.082700 1.872633 3.175655 4.105946 5.367494 18 H 0.967957 1.952816 2.643978 3.285445 4.416280 19 H 1.001669 1.864585 2.708333 3.031366 4.363885 6 7 8 9 10 6 C 0.000000 7 C 1.373674 0.000000 8 C 2.406860 1.407585 0.000000 9 H 3.389200 2.169630 1.080806 0.000000 10 H 2.143703 1.082269 2.151495 2.485455 0.000000 11 C 1.460461 2.479576 3.762651 4.643846 2.725835 12 O 2.367604 3.596921 4.773075 5.727720 3.933114 13 H 2.149798 2.628673 4.032080 4.727032 2.410592 14 H 2.145180 3.367686 3.843316 4.924007 4.274877 15 O 3.698987 4.165378 3.649582 4.506132 5.245795 16 H 3.860101 4.602682 4.336539 5.277655 5.672548 17 H 5.919532 5.343243 3.985346 3.842964 6.093336 18 H 5.039509 4.697333 3.563080 3.744575 5.529039 19 H 5.267277 5.094276 3.946836 4.262571 6.044668 11 12 13 14 15 11 C 0.000000 12 O 1.213010 0.000000 13 H 1.107474 2.023432 0.000000 14 H 2.647032 2.515316 3.727177 0.000000 15 O 4.880541 5.106571 5.801232 2.669975 0.000000 16 H 4.820878 4.814876 5.834060 2.301349 0.961183 17 H 7.366373 8.112575 7.884358 6.197946 4.077908 18 H 6.400840 7.063032 7.015615 5.167238 3.364594 19 H 6.667349 7.199641 7.385641 4.991032 2.577776 16 17 18 19 16 H 0.000000 17 H 4.996720 0.000000 18 H 4.158413 1.733320 0.000000 19 H 3.425772 1.724831 1.609819 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 3.415247 0.034149 0.566078 2 8 0 2.494945 0.591585 -0.235477 3 6 0 1.151879 0.405549 -0.142315 4 6 0 0.477141 -0.852358 -0.120817 5 6 0 -0.870580 -0.832600 -0.001003 6 6 0 -1.617990 0.371001 0.022102 7 6 0 -0.951335 1.564212 -0.115014 8 6 0 0.454192 1.576830 -0.190064 9 1 0 0.995904 2.508905 -0.267042 10 1 0 -1.485787 2.505186 -0.130348 11 6 0 -3.068844 0.307516 0.176821 12 8 0 -3.711391 -0.721141 0.196586 13 1 0 -3.560815 1.291051 0.045976 14 1 0 -1.428044 -1.765602 0.047457 15 8 0 1.209470 -1.992039 -0.300415 16 1 0 0.633731 -2.755960 -0.206482 17 1 0 4.290253 0.612107 0.296692 18 1 0 3.186784 0.043959 1.506635 19 1 0 3.485526 -0.912678 0.246828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5866705 0.6840461 0.5536469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.4857734875 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= 345 RedAO= T EigKep= 1.68D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999900 0.011772 -0.001272 0.007758 Ang= 1.62 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999712 0.020190 -0.000543 0.012992 Ang= 2.75 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) = -535.443889659 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0025 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 -0.062065456 -0.063260776 -0.002338504 2 8 0.006384577 -0.032203378 0.076607151 3 6 -0.007512965 -0.002317519 -0.018461420 4 6 -0.024696833 -0.001358869 -0.004176031 5 6 0.022603917 0.002651243 0.016681213 6 6 0.006819607 0.001844693 -0.022177237 7 6 -0.019988701 0.003794509 -0.001499059 8 6 0.018703046 0.005651331 0.030820095 9 1 -0.000382028 0.000088528 -0.001548377 10 1 0.001390603 0.000511914 0.002012155 11 6 -0.002984473 -0.026034208 0.007737064 12 8 0.002648957 0.009720352 0.000381462 13 1 0.003659282 0.009216934 0.001686479 14 1 -0.000721417 0.000007263 0.000673865 15 8 -0.006248248 0.005930520 -0.001912576 16 1 0.003429314 -0.000764389 -0.000655094 17 1 -0.004842473 0.010155742 -0.015536932 18 1 0.030997906 0.111853266 -0.002623432 19 1 0.032805385 -0.035487157 -0.065670822 ------------------------------------------------------------------- Cartesian Forces: Max 0.111853266 RMS 0.026645334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115781591 RMS 0.020053852 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.18445488 RMS(Int)= 0.01371717 Iteration 2 RMS(Cart)= 0.02663288 RMS(Int)= 0.00027071 Iteration 3 RMS(Cart)= 0.00045601 RMS(Int)= 0.00000018 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 22 21 20 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99968. Iteration 1 RMS(Cart)= 0.12599882 RMS(Int)= 0.02115889 Iteration 2 RMS(Cart)= 0.02253116 RMS(Int)= 0.00192893 Iteration 3 RMS(Cart)= 0.00147288 RMS(Int)= 0.00131105 Iteration 4 RMS(Cart)= 0.00000464 RMS(Int)= 0.00131105 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71211 -0.00261 0.00275 0.00000 -0.17390 2.53821 R2 2.05843 0.00008 -0.00215 0.00000 -0.01457 2.04386 R3 2.07016 -0.00244 -0.00448 0.00000 -0.24547 1.82469 R4 2.06104 -0.00264 -0.00512 0.00000 -0.17328 1.88776 R5 2.53174 0.01657 0.03852 0.00000 0.07508 2.60682 R6 2.66972 0.00524 -0.00151 0.00000 0.02568 2.69540 R7 2.64572 -0.00270 -0.01301 0.00000 -0.08098 2.56474 R8 2.61333 -0.00046 0.00051 0.00000 -0.05638 2.55695 R9 2.59926 -0.00331 -0.01241 0.00000 -0.02928 2.56998 R10 2.64061 -0.00046 0.00048 0.00000 0.03771 2.67831 R11 2.05251 -0.00051 -0.00098 0.00000 0.00241 2.05492 R12 2.64215 -0.00360 -0.00706 0.00000 -0.05247 2.58968 R13 2.77666 0.00091 0.00587 0.00000 -0.01091 2.76575 R14 2.61015 0.00292 0.01003 0.00000 0.06056 2.67070 R15 2.04928 -0.00010 -0.00062 0.00000 -0.00471 2.04458 R16 2.04518 0.00012 0.00065 0.00000 -0.00210 2.04308 R17 2.29149 0.00043 -0.00090 0.00000 -0.00013 2.29136 R18 2.09812 -0.00019 -0.00107 0.00000 -0.00636 2.09176 R19 1.82314 -0.00043 -0.00065 0.00000 -0.00742 1.81572 A1 1.87003 -0.00712 -0.03128 0.00000 -0.14631 1.72372 A2 1.96687 -0.00561 -0.04083 0.00000 -0.01110 1.95577 A3 1.94536 0.00202 0.00174 0.00000 -0.12104 1.82432 A4 1.90390 0.00288 0.00610 0.00000 0.11310 2.01700 A5 1.86193 0.00673 0.06171 0.00000 0.14757 2.00949 A6 1.91194 0.00168 0.00490 0.00000 0.00387 1.91580 A7 2.11207 0.01028 -0.03618 0.00000 0.04129 2.15336 A8 2.15154 0.01526 0.00537 0.00000 0.05507 2.20661 A9 2.05139 -0.01102 -0.00552 0.00000 -0.08911 1.96229 A10 2.07921 -0.00427 -0.00092 0.00000 0.02892 2.10814 A11 2.08777 0.00068 0.00057 0.00000 -0.04233 2.04545 A12 2.05185 0.00739 0.00740 0.00000 0.02827 2.08012 A13 2.14262 -0.00809 -0.00723 0.00000 0.01411 2.15673 A14 2.10968 0.00143 -0.00045 0.00000 0.02759 2.13727 A15 2.11304 -0.00185 -0.00841 0.00000 -0.02401 2.08903 A16 2.06046 0.00042 0.00867 0.00000 -0.00479 2.05567 A17 2.08370 -0.00081 0.00226 0.00000 -0.01079 2.07291 A18 2.09799 0.00116 0.00317 0.00000 -0.01321 2.08478 A19 2.10076 -0.00033 -0.00471 0.00000 0.02450 2.12526 A20 2.09769 -0.00019 -0.00553 0.00000 -0.01208 2.08561 A21 2.09470 -0.00053 -0.00153 0.00000 0.01776 2.11246 A22 2.09075 0.00073 0.00705 0.00000 -0.00718 2.08357 A23 2.10686 0.00325 0.00505 0.00000 -0.00741 2.09944 A24 2.06569 -0.00309 -0.01342 0.00000 0.00058 2.06628 A25 2.11062 -0.00015 0.00838 0.00000 0.00676 2.11737 A26 2.18319 -0.00006 -0.00141 0.00000 -0.01832 2.16488 A27 1.99952 0.00011 -0.00009 0.00000 -0.03275 1.96677 A28 2.09906 0.00018 0.00290 0.00000 0.01621 2.11527 A29 1.91282 -0.00197 -0.00687 0.00000 -0.01366 1.89916 D1 -2.91478 0.00437 0.04634 0.00000 0.03503 -2.87975 D2 -0.82050 -0.00013 0.01201 0.00000 0.07437 -0.74613 D3 1.33751 -0.00059 -0.01002 0.00000 -0.00997 1.32753 D4 -0.70370 -0.00284 -0.20438 0.00000 -0.43317 -1.13687 D5 2.48739 -0.00189 -0.18330 0.00000 -0.36346 2.12393 D6 3.24057 -0.00050 -0.06046 0.00000 -0.17603 3.06453 D7 0.05358 -0.00109 -0.03633 0.00000 -0.17418 -0.12060 D8 0.04873 -0.00163 -0.08203 0.00000 -0.25410 -0.20537 D9 3.14493 -0.00222 -0.05790 0.00000 -0.25224 2.89269 D10 3.08222 0.00020 0.00976 0.00000 0.06332 -3.13765 D11 -0.06586 0.00024 0.01556 0.00000 0.05538 -0.01047 D12 -0.01201 0.00052 0.02965 0.00000 0.12756 0.11555 D13 -3.16008 0.00056 0.03545 0.00000 0.11963 -3.04045 D14 -0.06225 0.00154 0.08692 0.00000 0.21488 0.15264 D15 -3.20877 0.00100 0.07025 0.00000 0.16558 -3.04319 D16 -3.15598 0.00173 0.06129 0.00000 0.21265 -2.94333 D17 -0.01932 0.00119 0.04462 0.00000 0.16335 0.14402 D18 2.85432 0.00204 0.31044 0.00000 0.53655 -2.89231 D19 -0.33420 0.00169 0.33550 0.00000 0.53700 0.20280 D20 0.03832 -0.00051 -0.03826 0.00000 -0.04930 -0.01098 D21 -3.14456 -0.00003 -0.00470 0.00000 0.01476 -3.12980 D22 -3.09848 0.00002 -0.02189 0.00000 -0.00084 -3.09932 D23 0.00182 0.00049 0.01168 0.00000 0.06322 0.06504 D24 -0.00081 -0.00058 -0.01522 0.00000 -0.08450 -0.08530 D25 3.13169 0.00018 0.00427 0.00000 -0.01537 3.11632 D26 3.18214 -0.00109 -0.04887 0.00000 -0.14918 3.03297 D27 0.03145 -0.00033 -0.02939 0.00000 -0.08005 -0.04859 D28 0.11866 -0.00314 -0.10891 0.00000 -0.32115 -0.20249 D29 -3.08007 0.00145 -0.05161 0.00000 0.02021 -3.05986 D30 3.21856 -0.00267 -0.07498 0.00000 -0.25598 2.96258 D31 0.01983 0.00192 -0.01769 0.00000 0.08538 0.10521 D32 -0.01184 0.00060 0.01883 0.00000 0.04420 0.03236 D33 -3.14678 0.00057 0.01289 0.00000 0.05240 -3.09439 D34 3.13883 -0.00016 -0.00066 0.00000 -0.02391 3.11493 D35 0.00389 -0.00018 -0.00660 0.00000 -0.01571 -0.01182 Item Value Threshold Converged? Maximum Force 0.115782 0.000450 NO RMS Force 0.020054 0.000300 NO Maximum Displacement 0.688127 0.001800 NO RMS Displacement 0.138893 0.001200 NO Predicted change in Energy=-5.123287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061825 0.421474 0.169578 2 8 0 0.126491 -0.339634 1.260148 3 6 0 1.245557 -0.252994 2.062095 4 6 0 2.583900 -0.572101 1.685973 5 6 0 3.556073 -0.331207 2.595741 6 6 0 3.270851 0.041943 3.932959 7 6 0 1.961735 0.175994 4.315368 8 6 0 0.937785 0.042816 3.350412 9 1 0 -0.101789 0.185519 3.610820 10 1 0 1.701687 0.436556 5.332759 11 6 0 4.374436 0.301365 4.858613 12 8 0 5.532868 0.027958 4.627256 13 1 0 4.027882 0.502613 5.890431 14 1 0 4.598521 -0.472167 2.320233 15 8 0 2.813776 -1.141919 0.472715 16 1 0 3.707292 -1.495035 0.460518 17 1 0 -1.118653 0.242960 0.024572 18 1 0 0.188300 1.341574 0.321931 19 1 0 0.535380 0.019227 -0.522858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.343165 0.000000 3 C 2.397034 1.379468 0.000000 4 C 3.207258 2.504841 1.426345 0.000000 5 C 4.420631 3.680477 2.372631 1.353081 0.000000 6 C 5.041211 4.144456 2.772894 2.428559 1.417302 7 C 4.619808 3.601161 2.402953 2.803650 2.399226 8 C 3.355638 2.274570 1.357199 2.420367 2.750428 9 H 3.449553 2.419412 2.099091 3.389978 3.831102 10 H 5.456064 4.435073 3.373541 3.885195 3.394035 11 C 6.456151 5.604004 4.232932 3.746279 2.488063 12 O 7.164240 6.379769 5.004001 4.208044 2.857232 13 H 7.032812 6.113080 4.792540 4.573572 3.431158 14 H 5.209869 4.597869 3.370021 2.114467 1.087416 15 O 3.287122 2.912939 2.403254 1.359974 2.390710 16 H 4.238384 3.846622 3.188707 1.901461 2.436502 17 H 1.081564 1.848364 3.160215 4.139261 5.365970 18 H 0.965587 1.926274 2.586234 3.355840 4.394348 19 H 0.998962 1.864158 2.694520 3.070022 4.355806 6 7 8 9 10 6 C 0.000000 7 C 1.370398 0.000000 8 C 2.404695 1.413276 0.000000 9 H 3.391031 2.180506 1.081152 0.000000 10 H 2.139494 1.081943 2.160619 2.506116 0.000000 11 C 1.463569 2.476280 3.761926 4.648333 2.717844 12 O 2.366214 3.587783 4.769208 5.727768 3.916968 13 H 2.148723 2.618486 4.026389 4.727722 2.393020 14 H 2.151256 3.369469 3.837638 4.918443 4.277001 15 O 3.685612 4.150765 3.633742 4.484453 5.229565 16 H 3.822385 4.549635 4.287965 5.220897 5.611793 17 H 5.880786 5.282443 3.915381 3.728067 6.014037 18 H 4.922467 4.522298 3.379379 3.498200 5.312042 19 H 5.228539 5.046533 3.894190 4.185802 5.985205 11 12 13 14 15 11 C 0.000000 12 O 1.212536 0.000000 13 H 1.106909 2.021359 0.000000 14 H 2.663069 2.538796 3.744614 0.000000 15 O 4.873893 5.101205 5.790525 2.654658 0.000000 16 H 4.797434 4.797285 5.794595 2.301975 0.960838 17 H 7.317472 8.091580 7.807851 6.202221 4.193176 18 H 6.259972 6.987548 6.815749 5.170388 3.617126 19 H 6.616508 7.176255 7.318573 4.983347 2.744178 16 17 18 19 16 H 0.000000 17 H 5.147856 0.000000 18 H 4.522042 1.733061 0.000000 19 H 3.649800 1.756577 1.607089 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 3.386527 0.131258 0.695202 2 8 0 2.530821 0.518076 -0.265126 3 6 0 1.164310 0.351877 -0.175917 4 6 0 0.462656 -0.889402 -0.138906 5 6 0 -0.877119 -0.837241 0.043049 6 6 0 -1.602030 0.380263 0.012488 7 6 0 -0.918758 1.549618 -0.196652 8 6 0 0.492329 1.527121 -0.272005 9 1 0 1.063204 2.437279 -0.392847 10 1 0 -1.438121 2.497254 -0.250033 11 6 0 -3.048876 0.361965 0.232343 12 8 0 -3.720962 -0.647202 0.243602 13 1 0 -3.513010 1.358511 0.103020 14 1 0 -1.439788 -1.759088 0.169837 15 8 0 1.150315 -2.045972 -0.336397 16 1 0 0.523344 -2.754434 -0.504322 17 1 0 4.260576 0.677030 0.366641 18 1 0 3.064686 0.352533 1.578272 19 1 0 3.443485 -0.861051 0.595186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5323948 0.6834189 0.5568346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.9405084477 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= 345 RedAO= T EigKep= 1.94D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999537 0.027364 -0.000518 0.013307 Ang= 3.49 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999889 0.013836 0.000777 0.005420 Ang= 1.71 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) = -535.436433827 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0024 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 -0.058922003 -0.065337600 -0.006030072 2 8 0.021523098 -0.051051945 0.077506876 3 6 -0.015943182 -0.005283234 -0.023852564 4 6 -0.025454180 -0.000013057 -0.004417255 5 6 0.022374994 0.001041654 0.018431607 6 6 0.009239667 0.006443152 -0.023903661 7 6 -0.023164650 0.004704118 -0.003351058 8 6 0.017359696 0.007596094 0.036060146 9 1 0.000202622 0.000539035 -0.000102837 10 1 0.000683284 0.000503671 0.001997387 11 6 -0.003992195 -0.033691938 0.009886865 12 8 0.003605924 0.012640176 -0.000813150 13 1 0.003717510 0.011226887 0.001535413 14 1 -0.000365389 -0.000925817 0.001600457 15 8 -0.006253901 0.005034840 -0.006106901 16 1 0.003841647 0.000021172 -0.001489809 17 1 -0.005669096 0.012544525 -0.020410338 18 1 0.021155365 0.116702229 0.017024754 19 1 0.036060788 -0.022693961 -0.073565858 ------------------------------------------------------------------- Cartesian Forces: Max 0.116702229 RMS 0.028415347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119370110 RMS 0.021165554 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 22 21 23 20 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99969. Iteration 1 RMS(Cart)= 0.17531576 RMS(Int)= 0.01361710 Iteration 2 RMS(Cart)= 0.02676889 RMS(Int)= 0.00026718 Iteration 3 RMS(Cart)= 0.00042620 RMS(Int)= 0.00000087 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53821 0.09176 0.17660 0.00000 0.17660 2.71481 R2 2.04386 0.00621 0.01242 0.00000 0.01242 2.05628 R3 1.82469 0.11937 0.24091 0.00000 0.24091 2.06561 R4 1.88776 0.08169 0.16811 0.00000 0.16811 2.05587 R5 2.60682 -0.00768 -0.03654 0.00000 -0.03654 2.57028 R6 2.69540 -0.00868 -0.02718 0.00000 -0.02718 2.66822 R7 2.56474 0.02728 0.06795 0.00000 0.06795 2.63269 R8 2.55695 0.02314 0.05688 0.00000 0.05688 2.61383 R9 2.56998 0.00425 0.01686 0.00000 0.01686 2.58684 R10 2.67831 -0.00654 -0.03721 0.00000 -0.03721 2.64110 R11 2.05492 -0.00064 -0.00340 0.00000 -0.00340 2.05152 R12 2.58968 0.01569 0.04539 0.00000 0.04539 2.63507 R13 2.76575 0.00748 0.01678 0.00000 0.01678 2.78253 R14 2.67070 -0.01063 -0.05051 0.00000 -0.05051 2.62020 R15 2.04458 0.00184 0.00409 0.00000 0.00409 2.04867 R16 2.04308 -0.00015 0.00276 0.00000 0.00276 2.04584 R17 2.29136 0.00075 -0.00077 0.00000 -0.00077 2.29059 R18 2.09176 0.00231 0.00530 0.00000 0.00530 2.09705 R19 1.81572 0.00358 0.00676 0.00000 0.00676 1.82249 A1 1.72372 0.03122 0.11498 0.00000 0.11498 1.83870 A2 1.95577 -0.00224 -0.02973 0.00000 -0.02973 1.92603 A3 1.82432 0.03103 0.12275 0.00000 0.12275 1.94706 A4 2.01700 -0.01996 -0.10697 0.00000 -0.10697 1.91003 A5 2.00949 -0.02145 -0.08580 0.00000 -0.08580 1.92369 A6 1.91580 -0.00835 0.00104 0.00000 0.00104 1.91684 A7 2.15336 -0.01882 -0.07746 0.00000 -0.07746 2.07590 A8 2.20661 -0.02454 -0.04968 0.00000 -0.04968 2.15692 A9 1.96229 0.03063 0.08356 0.00000 0.08356 2.04585 A10 2.10814 -0.00594 -0.02984 0.00000 -0.02984 2.07830 A11 2.04545 0.00649 0.04288 0.00000 0.04288 2.08833 A12 2.08012 -0.00914 -0.02086 0.00000 -0.02086 2.05926 A13 2.15673 0.00273 -0.02134 0.00000 -0.02134 2.13539 A14 2.13727 -0.00573 -0.02803 0.00000 -0.02803 2.10924 A15 2.08903 0.00396 0.01559 0.00000 0.01559 2.10462 A16 2.05567 0.00181 0.01346 0.00000 0.01346 2.06913 A17 2.07291 0.00293 0.01304 0.00000 0.01304 2.08595 A18 2.08478 0.00209 0.01637 0.00000 0.01637 2.10115 A19 2.12526 -0.00501 -0.02921 0.00000 -0.02921 2.09605 A20 2.08561 0.00126 0.00655 0.00000 0.00655 2.09216 A21 2.11246 -0.00179 -0.01928 0.00000 -0.01928 2.09318 A22 2.08357 0.00064 0.01423 0.00000 0.01423 2.09780 A23 2.09944 0.00168 0.01246 0.00000 0.01247 2.11191 A24 2.06628 -0.00080 -0.01400 0.00000 -0.01400 2.05228 A25 2.11737 -0.00087 0.00163 0.00000 0.00163 2.11900 A26 2.16488 0.00593 0.01691 0.00000 0.01691 2.18179 A27 1.96677 0.00580 0.03265 0.00000 0.03266 1.99943 A28 2.11527 -0.00546 -0.01331 0.00000 -0.01330 2.10197 A29 1.89916 0.00156 0.00678 0.00000 0.00678 1.90594 D1 -2.87975 0.00093 0.01132 0.00000 0.01132 -2.86843 D2 -0.74613 -0.00531 -0.06233 0.00000 -0.06233 -0.80847 D3 1.32753 0.00231 -0.00005 0.00000 -0.00005 1.32749 D4 -1.13687 0.00531 0.22865 0.00000 0.22865 -0.90822 D5 2.12393 0.00375 0.18004 0.00000 0.18004 2.30397 D6 3.06453 0.00015 0.11552 0.00000 0.11552 -3.10314 D7 -0.12060 0.00238 0.13779 0.00000 0.13779 0.01719 D8 -0.20537 0.00391 0.17199 0.00000 0.17199 -0.03337 D9 2.89269 0.00614 0.19427 0.00000 0.19427 3.08696 D10 -3.13765 -0.00223 -0.05354 0.00000 -0.05354 3.09199 D11 -0.01047 -0.00159 -0.03981 0.00000 -0.03981 -0.05028 D12 0.11555 -0.00205 -0.09787 0.00000 -0.09787 0.01769 D13 -3.04045 -0.00141 -0.08414 0.00000 -0.08414 -3.12459 D14 0.15264 -0.00236 -0.12790 0.00000 -0.12790 0.02474 D15 -3.04319 -0.00136 -0.09527 0.00000 -0.09527 -3.13847 D16 -2.94333 -0.00438 -0.15130 0.00000 -0.15130 -3.09463 D17 0.14402 -0.00339 -0.11867 0.00000 -0.11867 0.02535 D18 -2.89231 -0.00281 -0.22594 0.00000 -0.22594 -3.11825 D19 0.20280 -0.00036 -0.20133 0.00000 -0.20133 0.00147 D20 -0.01098 0.00019 0.01102 0.00000 0.01102 0.00005 D21 -3.12980 -0.00034 -0.01945 0.00000 -0.01945 3.13393 D22 -3.09932 -0.00085 -0.02105 0.00000 -0.02105 -3.12036 D23 0.06504 -0.00139 -0.05152 0.00000 -0.05152 0.01352 D24 -0.08530 0.00246 0.06925 0.00000 0.06925 -0.01605 D25 3.11632 0.00016 0.01963 0.00000 0.01963 3.13595 D26 3.03297 0.00311 0.10026 0.00000 0.10026 3.13322 D27 -0.04859 0.00081 0.05063 0.00000 0.05063 0.00204 D28 -0.20249 0.01262 0.21214 0.00000 0.21214 0.00965 D29 -3.05986 -0.01043 -0.07182 0.00000 -0.07182 -3.13168 D30 2.96258 0.01195 0.18092 0.00000 0.18092 -3.13969 D31 0.10521 -0.01109 -0.10305 0.00000 -0.10305 0.00217 D32 0.03236 -0.00141 -0.02536 0.00000 -0.02536 0.00701 D33 -3.09439 -0.00206 -0.03949 0.00000 -0.03949 -3.13388 D34 3.11493 0.00078 0.02324 0.00000 0.02324 3.13816 D35 -0.01182 0.00012 0.00910 0.00000 0.00910 -0.00272 Item Value Threshold Converged? Maximum Force 0.119370 0.000450 NO RMS Force 0.021166 0.000300 NO Maximum Displacement 0.820285 0.001800 NO RMS Displacement 0.191428 0.001200 NO Predicted change in Energy=-2.821805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025095 0.235206 0.082667 2 8 0 0.046512 -0.399129 1.371475 3 6 0 1.140669 -0.242408 2.164075 4 6 0 2.460715 -0.496802 1.732339 5 6 0 3.510864 -0.354141 2.621167 6 6 0 3.280173 0.010441 3.950520 7 6 0 1.974017 0.232889 4.385113 8 6 0 0.919193 0.109879 3.493635 9 1 0 -0.103751 0.283783 3.802484 10 1 0 1.786948 0.510844 5.416148 11 6 0 4.404930 0.150036 4.890491 12 8 0 5.571612 -0.019826 4.608971 13 1 0 4.111158 0.433209 5.922466 14 1 0 4.531996 -0.542997 2.304639 15 8 0 2.646180 -0.904562 0.438812 16 1 0 3.585666 -1.060959 0.287128 17 1 0 -1.016354 0.213298 -0.231886 18 1 0 0.358715 1.272932 0.164096 19 1 0 0.645929 -0.296752 -0.635077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436615 0.000000 3 C 2.409332 1.360132 0.000000 4 C 3.031418 2.442978 1.411960 0.000000 5 C 4.352229 3.683136 2.416452 1.383178 0.000000 6 C 5.060270 4.156415 2.798713 2.418498 1.397611 7 C 4.723276 3.632731 2.419376 2.794017 2.412055 8 C 3.528430 2.350368 1.393158 2.417957 2.773675 9 H 3.722364 2.529576 2.123639 3.386930 3.855892 10 H 5.623711 4.496283 3.400154 3.878113 3.395881 11 C 6.504258 5.628576 4.271154 3.764611 2.490658 12 O 7.163541 6.414982 5.065601 4.263825 2.882675 13 H 7.130103 6.158381 4.837950 4.598483 3.446570 14 H 5.084773 4.583783 3.407523 2.149388 1.085619 15 O 2.880278 2.807775 2.383599 1.368897 2.411082 16 H 3.794670 3.760245 3.189195 1.916357 2.439861 17 H 1.088136 2.018790 3.255925 4.056159 5.381227 18 H 1.093073 2.085910 2.628236 3.163819 4.315161 19 H 1.087921 2.096672 2.843058 2.989671 4.337543 6 7 8 9 10 6 C 0.000000 7 C 1.394417 0.000000 8 C 2.406836 1.386548 0.000000 9 H 3.398172 2.158510 1.082610 0.000000 10 H 2.151323 1.084107 2.147051 2.496040 0.000000 11 C 1.472451 2.484273 3.755420 4.640027 2.694499 12 O 2.384359 3.613401 4.786000 5.740414 3.905999 13 H 2.181248 2.640257 4.023979 4.720394 2.379987 14 H 2.140626 3.387275 3.859055 4.941383 4.281047 15 O 3.683920 4.161597 3.652879 4.504284 5.245525 16 H 3.829055 4.589655 4.331585 5.270470 5.657985 17 H 5.999484 5.500852 4.199589 4.136901 6.312474 18 H 4.946292 4.637658 3.571087 3.798705 5.495879 19 H 5.297293 5.219832 4.157679 4.537730 6.210594 11 12 13 14 15 11 C 0.000000 12 O 1.212128 0.000000 13 H 1.109712 2.015796 0.000000 14 H 2.680126 2.581561 3.770776 0.000000 15 O 4.901308 5.170216 5.831488 2.677376 0.000000 16 H 4.829974 4.868908 5.853692 2.287832 0.964418 17 H 7.458758 8.178603 8.013476 6.147368 3.887622 18 H 6.322307 6.971545 6.924218 5.029493 3.170086 19 H 6.697882 7.199937 7.452653 4.878944 2.350251 16 17 18 19 16 H 0.000000 17 H 4.803300 0.000000 18 H 3.984394 1.780573 0.000000 19 H 3.174355 1.784908 1.784678 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 3.390745 -0.073820 0.555251 2 8 0 2.504502 0.646329 -0.316428 3 6 0 1.162001 0.484583 -0.169846 4 6 0 0.525487 -0.775479 -0.142938 5 6 0 -0.851804 -0.844254 -0.035602 6 6 0 -1.625514 0.318462 0.017116 7 6 0 -0.999668 1.563261 -0.039369 8 6 0 0.382029 1.638170 -0.127785 9 1 0 0.894103 2.591253 -0.165969 10 1 0 -1.593715 2.469444 -0.004296 11 6 0 -3.091776 0.233317 0.121703 12 8 0 -3.726138 -0.797994 0.178592 13 1 0 -3.610136 1.214207 0.146576 14 1 0 -1.356636 -1.805029 -0.010617 15 8 0 1.308461 -1.893124 -0.251115 16 1 0 0.746249 -2.676630 -0.239441 17 1 0 4.357536 0.414397 0.450376 18 1 0 3.053081 0.006787 1.591731 19 1 0 3.465918 -1.121547 0.272071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6165597 0.6771810 0.5504570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4313800821 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= 345 RedAO= T EigKep= 1.64D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000008 -0.000000 0.000004 Ang= 0.00 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999537 -0.027357 0.000518 -0.013303 Ang= -3.49 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) = -535.482118257 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0038 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 -0.000033147 0.000168449 0.000129459 2 8 -0.000120496 -0.000066404 -0.000155677 3 6 0.000066041 0.000073152 0.000226791 4 6 0.000104086 -0.000035449 -0.000080691 5 6 -0.000017556 -0.000016970 -0.000060795 6 6 -0.000085016 0.000014388 0.000041879 7 6 0.000123665 0.000000455 0.000042606 8 6 -0.000051528 -0.000023042 -0.000143910 9 1 0.000002132 -0.000000957 0.000005232 10 1 0.000003311 0.000001590 -0.000000578 11 6 -0.000000661 0.000009724 0.000011759 12 8 0.000006440 -0.000003974 -0.000001584 13 1 0.000001799 0.000000865 -0.000001762 14 1 -0.000004432 0.000001644 0.000002813 15 8 -0.000044946 0.000009502 0.000049768 16 1 -0.000007598 0.000013242 -0.000000779 17 1 -0.000026062 -0.000010457 -0.000011696 18 1 -0.000014050 -0.000028467 -0.000015288 19 1 0.000098018 -0.000107290 -0.000037547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226791 RMS 0.000066692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135720 RMS 0.000040285 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 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 22 24 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01882 -0.00010 0.00100 0.00743 0.01118 Eigenvalues --- 0.01381 0.02000 0.02167 0.02215 0.02222 Eigenvalues --- 0.02266 0.02321 0.02486 0.04558 0.05263 Eigenvalues --- 0.08803 0.10690 0.14189 0.15992 0.15999 Eigenvalues --- 0.16027 0.16086 0.16212 0.18726 0.21424 Eigenvalues --- 0.22091 0.22470 0.22650 0.23490 0.24873 Eigenvalues --- 0.25065 0.32395 0.32625 0.33314 0.34941 Eigenvalues --- 0.35293 0.35499 0.35667 0.35836 0.40080 Eigenvalues --- 0.40874 0.43210 0.45164 0.45805 0.48121 Eigenvalues --- 0.49724 0.50047 0.52415 0.54600 0.72957 Eigenvalues --- 0.98356 RFO step: Lambda=-1.88153170D-02 EMin=-1.88153140D-02 I= 1 Eig= -1.88D-02 Dot1= 3.20D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.03D-04 Dot1= 4.88D-06 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 8.08D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.56D-05. Quartic linear search produced a step of -0.07204. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10132115 RMS(Int)= 0.01020488 Iteration 2 RMS(Cart)= 0.01072767 RMS(Int)= 0.00175989 Iteration 3 RMS(Cart)= 0.00018683 RMS(Int)= 0.00175484 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00175484 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71481 -0.00005 0.00000 -0.18907 -0.18906 2.52575 R2 2.05628 0.00003 0.00000 0.02591 0.02591 2.08219 R3 2.06561 -0.00003 0.00001 0.00459 0.00460 2.07021 R4 2.05587 0.00013 0.00000 0.07086 0.07086 2.12674 R5 2.57028 0.00013 -0.00000 -0.01928 -0.01928 2.55099 R6 2.66822 0.00003 -0.00000 0.00812 0.00789 2.67611 R7 2.63269 -0.00009 0.00000 -0.00940 -0.00914 2.62355 R8 2.61383 -0.00004 0.00000 -0.00639 -0.00682 2.60701 R9 2.58684 -0.00006 0.00000 -0.00671 -0.00671 2.58013 R10 2.64110 0.00005 -0.00000 0.00152 0.00125 2.64235 R11 2.05152 -0.00001 -0.00000 -0.00292 -0.00292 2.04861 R12 2.63507 -0.00006 0.00000 -0.00158 -0.00138 2.63369 R13 2.78253 0.00001 0.00000 -0.00411 -0.00411 2.77842 R14 2.62020 0.00008 -0.00000 0.00380 0.00427 2.62446 R15 2.04867 -0.00000 0.00000 -0.00083 -0.00083 2.04783 R16 2.04584 -0.00000 0.00000 0.00282 0.00282 2.04866 R17 2.29059 0.00001 -0.00000 0.00554 0.00554 2.29613 R18 2.09705 -0.00000 0.00000 -0.00075 -0.00075 2.09630 R19 1.82249 -0.00001 0.00000 -0.00554 -0.00554 1.81694 A1 1.83870 0.00002 0.00000 0.14316 0.13641 1.97511 A2 1.92603 0.00004 -0.00000 0.05330 0.05064 1.97667 A3 1.94706 -0.00012 0.00000 0.07968 0.07456 2.02162 A4 1.91003 0.00001 -0.00000 -0.09415 -0.09789 1.81214 A5 1.92369 0.00003 -0.00000 -0.04657 -0.05407 1.86963 A6 1.91684 0.00002 -0.00000 -0.12817 -0.12923 1.78761 A7 2.07590 -0.00014 -0.00000 0.09236 0.09236 2.16826 A8 2.15692 -0.00012 -0.00000 -0.04767 -0.04770 2.10922 A9 2.04585 0.00008 0.00000 0.05791 0.05712 2.10297 A10 2.07830 0.00004 -0.00000 -0.01421 -0.01523 2.06307 A11 2.08833 -0.00001 0.00000 0.02138 0.01945 2.10778 A12 2.05926 -0.00005 -0.00000 -0.03268 -0.03254 2.02672 A13 2.13539 0.00006 -0.00000 0.01250 0.01253 2.14792 A14 2.10924 -0.00001 -0.00000 -0.01527 -0.01618 2.09306 A15 2.10462 0.00001 0.00000 -0.01126 -0.01083 2.09379 A16 2.06913 0.00001 0.00000 0.02623 0.02663 2.09575 A17 2.08595 0.00001 0.00000 -0.00187 -0.00392 2.08203 A18 2.10115 -0.00000 0.00000 0.01657 0.01494 2.11609 A19 2.09605 -0.00001 -0.00000 -0.01398 -0.01531 2.08074 A20 2.09216 -0.00001 0.00000 0.00994 0.01011 2.10227 A21 2.09318 0.00000 -0.00000 -0.02780 -0.02817 2.06501 A22 2.09780 0.00001 0.00000 0.01819 0.01780 2.11560 A23 2.11191 -0.00002 0.00000 -0.00220 -0.00253 2.10938 A24 2.05228 0.00002 -0.00000 -0.02721 -0.02790 2.02438 A25 2.11900 0.00001 0.00000 0.02945 0.02854 2.14754 A26 2.18179 -0.00000 0.00000 0.00329 0.00129 2.18308 A27 1.99943 0.00000 0.00000 0.01077 0.00878 2.00821 A28 2.10197 -0.00000 -0.00000 -0.01403 -0.01604 2.08593 A29 1.90594 -0.00000 0.00000 -0.00693 -0.00693 1.89901 D1 -2.86843 -0.00003 0.00000 -0.09607 -0.09359 -2.96202 D2 -0.80847 0.00001 -0.00000 -0.09913 -0.09705 -0.90551 D3 1.32749 -0.00001 -0.00000 -0.17043 -0.17500 1.15249 D4 -0.90822 0.00002 0.00001 -0.15573 -0.15598 -1.06419 D5 2.30397 0.00001 0.00000 -0.08937 -0.08912 2.21485 D6 -3.10314 -0.00001 0.00000 -0.01703 -0.01959 -3.12273 D7 0.01719 -0.00000 0.00000 0.04482 0.04247 0.05967 D8 -0.03337 0.00000 0.00000 -0.08186 -0.08215 -0.11552 D9 3.08696 0.00001 0.00000 -0.02000 -0.02008 3.06688 D10 3.09199 -0.00000 -0.00000 -0.06274 -0.06496 3.02703 D11 -0.05028 0.00000 -0.00000 0.00213 -0.00028 -0.05056 D12 0.01769 -0.00000 -0.00000 0.00211 0.00163 0.01932 D13 -3.12459 0.00000 -0.00000 0.06698 0.06632 -3.05827 D14 0.02474 -0.00000 -0.00000 0.12799 0.12806 0.15280 D15 -3.13847 0.00000 -0.00000 0.11179 0.11311 -3.02535 D16 -3.09463 -0.00001 -0.00000 0.06389 0.06212 -3.03251 D17 0.02535 -0.00000 -0.00000 0.04770 0.04717 0.07252 D18 -3.11825 -0.00001 -0.00000 0.02404 0.02404 -3.09421 D19 0.00147 -0.00001 -0.00000 0.08776 0.08775 0.08922 D20 0.00005 -0.00000 0.00000 -0.09340 -0.09247 -0.09242 D21 3.13393 0.00000 -0.00000 0.01413 0.01579 -3.13346 D22 -3.12036 -0.00000 -0.00000 -0.07709 -0.07705 3.08578 D23 0.01352 -0.00000 -0.00000 0.03044 0.03121 0.04474 D24 -0.01605 0.00000 0.00000 0.01274 0.01321 -0.00284 D25 3.13595 0.00000 0.00000 -0.02326 -0.02342 3.11253 D26 3.13322 -0.00000 0.00000 -0.09461 -0.09297 3.04025 D27 0.00204 -0.00000 0.00000 -0.13060 -0.12960 -0.12756 D28 0.00965 -0.00000 0.00000 0.08120 0.08109 0.09074 D29 -3.13168 -0.00000 -0.00000 -0.03762 -0.03754 3.11397 D30 -3.13969 -0.00000 0.00000 0.18940 0.18932 -2.95037 D31 0.00217 0.00000 -0.00000 0.07058 0.07069 0.07286 D32 0.00701 0.00000 -0.00000 0.03190 0.03169 0.03869 D33 -3.13388 -0.00000 -0.00000 -0.03544 -0.03766 3.11165 D34 3.13816 0.00000 0.00000 0.06771 0.06911 -3.07591 D35 -0.00272 -0.00000 0.00000 0.00037 -0.00023 -0.00295 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.459515 0.001800 NO RMS Displacement 0.102421 0.001200 NO Predicted change in Energy=-2.693513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008371 0.229612 0.129825 2 8 0 0.111827 -0.374132 1.316188 3 6 0 1.154456 -0.198524 2.155468 4 6 0 2.470752 -0.539158 1.759518 5 6 0 3.532020 -0.379721 2.626412 6 6 0 3.295967 -0.052962 3.965318 7 6 0 1.993676 0.216853 4.381975 8 6 0 0.940592 0.165645 3.477998 9 1 0 -0.090949 0.341180 3.761530 10 1 0 1.824972 0.441476 5.428596 11 6 0 4.405507 0.133731 4.911776 12 8 0 5.584412 0.115633 4.618143 13 1 0 4.102846 0.417555 5.940570 14 1 0 4.545495 -0.541151 2.277085 15 8 0 2.617634 -0.977394 0.474782 16 1 0 3.537636 -1.217888 0.332611 17 1 0 -1.004223 0.100029 -0.323559 18 1 0 0.115550 1.316775 0.183240 19 1 0 0.750466 -0.062618 -0.648210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.336567 0.000000 3 C 2.374593 1.349927 0.000000 4 C 3.064793 2.405889 1.416137 0.000000 5 C 4.374768 3.662572 2.430521 1.379570 0.000000 6 C 5.070454 4.154490 2.807636 2.404771 1.398271 7 C 4.699907 3.645500 2.415401 2.770638 2.409233 8 C 3.480643 2.377316 1.388323 2.406514 2.781747 9 H 3.634356 2.555873 2.102796 3.368288 3.864466 10 H 5.610971 4.529015 3.401846 3.852377 3.382397 11 C 6.508345 5.623331 4.275156 3.759359 2.499900 12 O 7.171973 6.410301 5.078186 4.277308 2.902530 13 H 7.120546 6.159538 4.837309 4.589142 3.456173 14 H 5.093377 4.539672 3.410473 2.138325 1.084076 15 O 2.910629 2.711265 2.360559 1.365347 2.413054 16 H 3.835433 3.662720 3.168826 1.906562 2.442146 17 H 1.101849 2.039404 3.300697 4.101612 5.432309 18 H 1.095506 2.035375 2.695392 3.387642 4.529840 19 H 1.125421 2.088962 2.835893 2.997270 4.308218 6 7 8 9 10 6 C 0.000000 7 C 1.393687 0.000000 8 C 2.415173 1.388806 0.000000 9 H 3.415857 2.178548 1.084104 0.000000 10 H 2.132950 1.083666 2.159408 2.541637 0.000000 11 C 1.470277 2.470734 3.749983 4.645881 2.649711 12 O 2.385704 3.599917 4.781997 5.744074 3.859585 13 H 2.184962 2.630227 4.015914 4.726729 2.334823 14 H 2.156334 3.393657 3.864851 4.947595 4.277712 15 O 3.674038 4.133003 3.624681 4.458450 5.213615 16 H 3.822567 4.565046 4.307233 5.230183 5.626346 17 H 6.075320 5.580600 4.270649 4.192872 6.419362 18 H 5.127899 4.729330 3.586255 3.714645 5.585877 19 H 5.269185 5.189069 4.136888 4.507421 6.191627 11 12 13 14 15 11 C 0.000000 12 O 1.215058 0.000000 13 H 1.109314 2.008733 0.000000 14 H 2.723354 2.644100 3.812634 0.000000 15 O 4.911008 5.211902 5.833231 2.674930 0.000000 16 H 4.852713 4.932884 5.868845 2.292320 0.961485 17 H 7.528283 8.235944 8.088404 6.162290 3.862129 18 H 6.493256 7.142797 7.060734 5.240275 3.407145 19 H 6.656675 7.150754 7.408174 4.815453 2.363100 16 17 18 19 16 H 0.000000 17 H 4.774510 0.000000 18 H 4.261162 1.729511 0.000000 19 H 3.172535 1.791867 1.731229 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 3.389001 0.003075 0.549528 2 8 0 2.504607 0.571609 -0.275716 3 6 0 1.165333 0.481764 -0.132271 4 6 0 0.513519 -0.774846 -0.171166 5 6 0 -0.857593 -0.862800 -0.046542 6 6 0 -1.635510 0.298969 -0.063854 7 6 0 -1.004906 1.541424 -0.095599 8 6 0 0.381208 1.627158 -0.106531 9 1 0 0.914826 2.569425 -0.158180 10 1 0 -1.622926 2.430649 -0.136376 11 6 0 -3.097841 0.239727 0.076837 12 8 0 -3.737204 -0.768018 0.304937 13 1 0 -3.610188 1.223637 0.076494 14 1 0 -1.333109 -1.833972 0.030463 15 8 0 1.322709 -1.868464 -0.286860 16 1 0 0.773563 -2.655472 -0.346106 17 1 0 4.424014 0.336858 0.372307 18 1 0 3.213312 0.243299 1.603832 19 1 0 3.400346 -1.122269 0.556264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6722185 0.6725945 0.5510482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.2164770725 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= 345 RedAO= T EigKep= 1.78D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007401 -0.000492 -0.000296 Ang= 0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.470461594 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0036 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 0.012123593 0.039553510 -0.078178292 2 8 -0.014637138 -0.031582575 0.051336442 3 6 0.018420293 -0.004752024 -0.000219564 4 6 -0.005010741 0.007658216 -0.006079509 5 6 -0.000553551 -0.004793057 0.000968603 6 6 -0.001545379 0.005082547 -0.002396844 7 6 0.000595601 -0.003318561 0.002712863 8 6 -0.008216671 -0.002705572 -0.002162982 9 1 0.001746223 0.002279412 0.003398537 10 1 -0.002640738 0.002013254 -0.000548488 11 6 0.007286674 0.010791915 -0.001859514 12 8 -0.004082807 -0.005131673 0.000560574 13 1 -0.001619589 -0.004075999 0.000625401 14 1 0.001297305 -0.001503009 0.001969047 15 8 0.001598304 -0.000309110 0.000208239 16 1 0.002968747 -0.001087528 -0.001784452 17 1 0.003946477 -0.008585081 0.010651879 18 1 -0.000245280 0.004439688 0.006810649 19 1 -0.011431323 -0.003974353 0.013987410 ------------------------------------------------------------------- Cartesian Forces: Max 0.078178292 RMS 0.015224238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055281790 RMS 0.007523270 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 22 25 24 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00008 0.00156 0.00860 0.01170 0.01466 Eigenvalues --- 0.02025 0.02184 0.02223 0.02235 0.02251 Eigenvalues --- 0.02321 0.02453 0.03094 0.05026 0.08758 Eigenvalues --- 0.10187 0.11401 0.14796 0.15990 0.16000 Eigenvalues --- 0.16022 0.16091 0.16911 0.19325 0.22005 Eigenvalues --- 0.22140 0.22554 0.23333 0.24020 0.24827 Eigenvalues --- 0.25103 0.32606 0.32934 0.34961 0.35282 Eigenvalues --- 0.35499 0.35657 0.35793 0.36698 0.40403 Eigenvalues --- 0.41960 0.44083 0.45345 0.45941 0.48408 Eigenvalues --- 0.50048 0.52114 0.54158 0.56369 0.74170 Eigenvalues --- 0.98439 RFO step: Lambda=-8.51761813D-05 EMin=-8.17101712D-05 I= 1 Eig= -8.17D-05 Dot1= 1.03D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.00D-06. Quartic linear search produced a step of -0.99965. Iteration 1 RMS(Cart)= 0.12495331 RMS(Int)= 0.01439441 Iteration 2 RMS(Cart)= 0.01779710 RMS(Int)= 0.00039239 Iteration 3 RMS(Cart)= 0.00028314 RMS(Int)= 0.00033999 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52575 0.05528 0.18900 0.00065 0.18965 2.71540 R2 2.08219 -0.00694 -0.02591 -0.00146 -0.02736 2.05483 R3 2.07021 0.00471 -0.00460 -0.00118 -0.00578 2.06443 R4 2.12674 -0.01635 -0.07084 -0.00177 -0.07261 2.05413 R5 2.55099 0.00507 0.01928 0.00596 0.02524 2.57623 R6 2.67611 0.00048 -0.00789 -0.00229 -0.01022 2.66589 R7 2.62355 0.00184 0.00913 -0.00162 0.00744 2.63099 R8 2.60701 0.00195 0.00681 0.00063 0.00747 2.61448 R9 2.58013 0.00242 0.00671 -0.00219 0.00451 2.58465 R10 2.64235 0.00098 -0.00125 -0.00041 -0.00158 2.64077 R11 2.04861 0.00080 0.00291 -0.00014 0.00278 2.05138 R12 2.63369 0.00064 0.00138 0.00007 0.00150 2.63518 R13 2.77842 0.00096 0.00411 0.00208 0.00618 2.78461 R14 2.62446 -0.00191 -0.00427 0.00168 -0.00262 2.62184 R15 2.04783 0.00030 0.00083 0.00000 0.00084 2.04867 R16 2.04866 -0.00040 -0.00282 0.00029 -0.00253 2.04613 R17 2.29613 -0.00402 -0.00554 -0.00086 -0.00640 2.28973 R18 2.09630 -0.00002 0.00075 -0.00017 0.00058 2.09688 R19 1.81694 0.00338 0.00554 -0.00005 0.00549 1.82243 A1 1.97511 -0.01578 -0.13636 0.00358 -0.13280 1.84231 A2 1.97667 -0.00164 -0.05062 -0.01628 -0.06735 1.90932 A3 2.02162 -0.00486 -0.07453 0.00330 -0.07105 1.95057 A4 1.81214 0.00987 0.09786 -0.00000 0.09709 1.90923 A5 1.86963 0.00579 0.05405 0.00472 0.05943 1.92906 A6 1.78761 0.01071 0.12919 0.00500 0.13396 1.92157 A7 2.16826 -0.01244 -0.09233 -0.03243 -0.12476 2.04350 A8 2.10922 0.00729 0.04769 -0.02033 0.02761 2.13683 A9 2.10297 -0.01136 -0.05710 0.01838 -0.03827 2.06469 A10 2.06307 0.00427 0.01523 0.00027 0.01554 2.07860 A11 2.10778 -0.00487 -0.01945 0.00252 -0.01694 2.09083 A12 2.02672 0.00696 0.03253 -0.00461 0.02805 2.05477 A13 2.14792 -0.00203 -0.01252 0.00193 -0.01048 2.13744 A14 2.09306 0.00133 0.01618 -0.00337 0.01279 2.10585 A15 2.09379 0.00133 0.01082 0.00126 0.01209 2.10588 A16 2.09575 -0.00263 -0.02662 0.00213 -0.02448 2.07127 A17 2.08203 0.00185 0.00392 0.00197 0.00614 2.08818 A18 2.11609 -0.00296 -0.01494 -0.00054 -0.01525 2.10085 A19 2.08074 0.00125 0.01531 -0.00212 0.01342 2.09416 A20 2.10227 -0.00151 -0.01011 -0.00100 -0.01115 2.09113 A21 2.06501 0.00372 0.02816 -0.00145 0.02682 2.09183 A22 2.11560 -0.00219 -0.01779 0.00230 -0.01537 2.10022 A23 2.10938 -0.00078 0.00253 -0.00045 0.00205 2.11143 A24 2.02438 0.00463 0.02789 -0.00193 0.02624 2.05062 A25 2.14754 -0.00374 -0.02853 0.00179 -0.02644 2.12110 A26 2.18308 -0.00069 -0.00129 -0.00088 -0.00206 2.18102 A27 2.00821 -0.00078 -0.00877 0.00032 -0.00834 1.99987 A28 2.08593 0.00231 0.01604 0.00021 0.01636 2.10229 A29 1.89901 0.00242 0.00693 0.00047 0.00739 1.90641 D1 -2.96202 -0.00333 0.09356 -0.25183 -0.15947 -3.12149 D2 -0.90551 -0.00290 0.09701 -0.26085 -0.16336 -1.06888 D3 1.15249 0.00654 0.17494 -0.26435 -0.08868 1.06380 D4 -1.06419 0.00054 0.15592 -0.28402 -0.12802 -1.19221 D5 2.21485 -0.00154 0.08909 -0.26963 -0.18063 2.03422 D6 -3.12273 0.00086 0.01959 0.01801 0.03865 -3.08408 D7 0.05967 -0.00079 -0.04246 0.02211 -0.01939 0.04028 D8 -0.11552 0.00167 0.08212 0.00539 0.08755 -0.02797 D9 3.06688 0.00003 0.02007 0.00948 0.02951 3.09639 D10 3.02703 0.00253 0.06494 -0.02211 0.04386 3.07088 D11 -0.05056 0.00081 0.00028 -0.01211 -0.01087 -0.06143 D12 0.01932 0.00023 -0.00163 -0.00644 -0.00809 0.01123 D13 -3.05827 -0.00149 -0.06629 0.00356 -0.06281 -3.12109 D14 0.15280 -0.00295 -0.12802 0.00183 -0.12603 0.02677 D15 -3.02535 -0.00226 -0.11307 0.00254 -0.11070 -3.13606 D16 -3.03251 -0.00098 -0.06210 -0.00271 -0.06423 -3.09674 D17 0.07252 -0.00029 -0.04715 -0.00201 -0.04890 0.02362 D18 -3.09421 0.00072 -0.02403 0.01718 -0.00682 -3.10103 D19 0.08922 -0.00090 -0.08772 0.02137 -0.06638 0.02284 D20 -0.09242 0.00195 0.09244 -0.00834 0.08392 -0.00850 D21 -3.13346 0.00030 -0.01578 -0.00015 -0.01630 3.13342 D22 3.08578 0.00117 0.07702 -0.00903 0.06813 -3.12928 D23 0.04474 -0.00048 -0.03120 -0.00084 -0.03209 0.01264 D24 -0.00284 -0.00054 -0.01320 0.00779 -0.00563 -0.00847 D25 3.11253 0.00034 0.02341 0.00120 0.02457 3.13710 D26 3.04025 0.00082 0.09294 -0.00015 0.09254 3.13280 D27 -0.12756 0.00171 0.12955 -0.00674 0.12274 -0.00482 D28 0.09074 -0.00379 -0.08106 0.00250 -0.07861 0.01213 D29 3.11397 0.00469 0.03752 -0.00087 0.03661 -3.13260 D30 -2.95037 -0.00547 -0.18925 0.01045 -0.17876 -3.12913 D31 0.07286 0.00301 -0.07067 0.00708 -0.06354 0.00932 D32 0.03869 -0.00058 -0.03168 -0.00018 -0.03176 0.00693 D33 3.11165 0.00159 0.03765 -0.01106 0.02722 3.13887 D34 -3.07591 -0.00158 -0.06909 0.00666 -0.06275 -3.13866 D35 -0.00295 0.00058 0.00023 -0.00421 -0.00377 -0.00672 Item Value Threshold Converged? Maximum Force 0.055282 0.000450 NO RMS Force 0.007523 0.000300 NO Maximum Displacement 0.520369 0.001800 NO RMS Displacement 0.131848 0.001200 NO Predicted change in Energy=-4.731943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015023 0.325356 0.146775 2 8 0 0.097758 -0.512079 1.308988 3 6 0 1.170045 -0.301480 2.124090 4 6 0 2.491601 -0.593998 1.726494 5 6 0 3.532599 -0.423176 2.621636 6 6 0 3.285556 0.006557 3.928204 7 6 0 1.977610 0.275406 4.330158 8 6 0 0.934023 0.124236 3.428488 9 1 0 -0.092055 0.322839 3.711502 10 1 0 1.781635 0.604953 5.344201 11 6 0 4.398025 0.176520 4.879452 12 8 0 5.566208 -0.018732 4.623769 13 1 0 4.092465 0.512576 5.891854 14 1 0 4.555392 -0.639098 2.328928 15 8 0 2.685172 -1.061575 0.455825 16 1 0 3.621330 -1.254429 0.327521 17 1 0 -0.932297 0.015405 -0.348107 18 1 0 -0.105750 1.368415 0.458608 19 1 0 0.835975 0.207246 -0.519121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436927 0.000000 3 C 2.388952 1.363284 0.000000 4 C 3.102240 2.431359 1.410730 0.000000 5 C 4.389859 3.678189 2.417441 1.383522 0.000000 6 C 5.029380 4.158284 2.797337 2.416310 1.397433 7 C 4.633981 3.644371 2.419027 2.792689 2.413515 8 C 3.422102 2.365695 1.392262 2.416338 2.775476 9 H 3.565561 2.550527 2.121921 3.384690 3.857779 10 H 5.506306 4.512887 3.400703 3.876769 3.396364 11 C 6.472664 5.631578 4.270873 3.764212 2.491251 12 O 7.163241 6.413666 5.065036 4.263607 2.882305 13 H 7.064874 6.165246 4.837279 4.597552 3.447232 14 H 5.155643 4.574594 3.408301 2.150393 1.085544 15 O 3.051253 2.779307 2.378332 1.367735 2.411726 16 H 3.968810 3.732281 3.185054 1.915615 2.441683 17 H 1.087368 2.021193 3.260678 4.049497 5.380244 18 H 1.092448 2.073842 2.681425 3.493542 4.596311 19 H 1.086998 2.098661 2.712374 2.902737 4.187311 6 7 8 9 10 6 C 0.000000 7 C 1.394478 0.000000 8 C 2.406921 1.387420 0.000000 9 H 3.399301 2.160670 1.082763 0.000000 10 H 2.150559 1.084108 2.149301 2.501202 0.000000 11 C 1.473550 2.483931 3.755973 4.641802 2.691661 12 O 2.384497 3.612584 4.786050 5.741502 3.902691 13 H 2.182448 2.639651 4.024268 4.722302 2.376634 14 H 2.141737 3.389130 3.860832 4.943237 4.281736 15 O 3.682225 4.159161 3.648205 4.497669 5.243083 16 H 3.829849 4.589478 4.328779 5.265769 5.657637 17 H 6.006430 5.515553 4.213985 4.157037 6.333670 18 H 5.039217 4.530337 3.383681 3.416832 5.292837 19 H 5.081282 4.982317 3.949699 4.332756 5.952395 11 12 13 14 15 11 C 0.000000 12 O 1.211672 0.000000 13 H 1.109620 2.015501 0.000000 14 H 2.682382 2.583196 3.772943 0.000000 15 O 4.902573 5.172974 5.831710 2.680434 0.000000 16 H 4.834351 4.875167 5.857138 2.292756 0.964389 17 H 7.467641 8.182377 8.026988 6.140816 3.859051 18 H 6.422497 7.172438 6.919367 5.408738 3.700555 19 H 6.467901 6.991102 7.197122 4.760435 2.445395 16 17 18 19 16 H 0.000000 17 H 4.775403 0.000000 18 H 4.559344 1.778934 0.000000 19 H 3.257530 1.786850 1.786369 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 3.366704 0.060604 0.664276 2 8 0 2.520640 0.523518 -0.400922 3 6 0 1.174170 0.425023 -0.211556 4 6 0 0.506657 -0.816594 -0.157034 5 6 0 -0.870657 -0.851720 -0.030920 6 6 0 -1.612721 0.331660 0.011194 7 6 0 -0.956996 1.560016 -0.064532 8 6 0 0.425819 1.598352 -0.170773 9 1 0 0.963076 2.536300 -0.233905 10 1 0 -1.529680 2.480088 -0.036385 11 6 0 -3.080346 0.286689 0.135303 12 8 0 -3.739283 -0.726603 0.220107 13 1 0 -3.573011 1.280825 0.150590 14 1 0 -1.398083 -1.799286 0.017532 15 8 0 1.264273 -1.951230 -0.253577 16 1 0 0.684989 -2.722119 -0.239224 17 1 0 4.384668 0.243424 0.328576 18 1 0 3.170701 0.647671 1.564486 19 1 0 3.216522 -0.996572 0.867722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5815494 0.6767795 0.5531958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.0712920713 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= 345 RedAO= T EigKep= 1.68D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999769 0.020739 0.000104 0.005719 Ang= 2.47 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999894 0.013290 0.000629 0.005927 Ang= 1.67 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. SCF Done: E(RB3LYP) = -535.481935192 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0038 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 -0.001089054 0.000388977 0.003661867 2 8 0.000529664 -0.000859022 -0.001413093 3 6 0.000185649 0.000176536 0.002788311 4 6 0.000395491 -0.000569095 -0.001898344 5 6 -0.000106832 -0.000410432 0.000040924 6 6 -0.000592103 0.000682085 -0.000161500 7 6 0.000702093 -0.000044152 0.000454943 8 6 -0.000651257 -0.000252815 -0.001103265 9 1 0.000077347 0.000060263 0.000409504 10 1 -0.000122038 0.000031587 -0.000028358 11 6 0.000169696 0.000305338 0.000028407 12 8 -0.000044338 -0.000156509 0.000028687 13 1 -0.000032398 -0.000094503 0.000034801 14 1 -0.000013490 -0.000066986 0.000149214 15 8 -0.001136028 0.000906137 0.000111026 16 1 -0.000058048 0.000052859 -0.000169477 17 1 0.000310347 -0.000318589 -0.000949477 18 1 0.000030246 0.001283498 -0.000753137 19 1 0.001445051 -0.001115176 -0.001231033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661867 RMS 0.000876796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003741801 RMS 0.000847594 Search for a local minimum. Step number 26 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 6 7 8 9 10 11 12 13 14 15 16 17 22 25 26 24 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86316. Iteration 1 RMS(Cart)= 0.12673508 RMS(Int)= 0.02098101 Iteration 2 RMS(Cart)= 0.04690976 RMS(Int)= 0.00194639 Iteration 3 RMS(Cart)= 0.00236592 RMS(Int)= 0.00000581 Iteration 4 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000406 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71540 -0.00050 -0.00051 0.00000 -0.00051 2.71489 R2 2.05483 0.00026 0.00125 0.00000 0.00125 2.05608 R3 2.06443 0.00101 0.00102 0.00000 0.00102 2.06545 R4 2.05413 0.00201 0.00151 0.00000 0.00151 2.05563 R5 2.57623 -0.00046 -0.00514 0.00000 -0.00514 2.57109 R6 2.66589 -0.00092 0.00201 0.00000 0.00201 2.66790 R7 2.63099 -0.00062 0.00146 0.00000 0.00146 2.63245 R8 2.61448 -0.00003 -0.00056 0.00000 -0.00056 2.61392 R9 2.58465 -0.00044 0.00189 0.00000 0.00189 2.58654 R10 2.64077 0.00055 0.00029 0.00000 0.00029 2.64106 R11 2.05138 -0.00004 0.00012 0.00000 0.00012 2.05150 R12 2.63518 -0.00002 -0.00010 0.00000 -0.00010 2.63508 R13 2.78461 0.00014 -0.00179 0.00000 -0.00179 2.78281 R14 2.62184 0.00039 -0.00142 0.00000 -0.00142 2.62042 R15 2.04867 0.00001 -0.00000 0.00000 -0.00000 2.04867 R16 2.04613 0.00004 -0.00025 0.00000 -0.00025 2.04588 R17 2.28973 -0.00002 0.00074 0.00000 0.00074 2.29047 R18 2.09688 0.00001 0.00015 0.00000 0.00015 2.09703 R19 1.82243 -0.00004 0.00005 0.00000 0.00005 1.82248 A1 1.84231 0.00054 -0.00312 0.00000 -0.00312 1.83920 A2 1.90932 0.00217 0.01443 0.00000 0.01443 1.92375 A3 1.95057 -0.00160 -0.00303 0.00000 -0.00303 1.94755 A4 1.90923 -0.00004 0.00069 0.00000 0.00069 1.90993 A5 1.92906 -0.00093 -0.00463 0.00000 -0.00463 1.92443 A6 1.92157 -0.00008 -0.00408 0.00000 -0.00408 1.91749 A7 2.04350 -0.00255 0.02797 0.00000 0.02797 2.07147 A8 2.13683 -0.00374 0.01734 0.00000 0.01735 2.15418 A9 2.06469 0.00234 -0.01626 0.00000 -0.01626 2.04843 A10 2.07860 0.00143 -0.00026 0.00000 -0.00026 2.07834 A11 2.09083 -0.00051 -0.00216 0.00000 -0.00216 2.08867 A12 2.05477 -0.00149 0.00387 0.00000 0.00387 2.05865 A13 2.13744 0.00201 -0.00177 0.00000 -0.00177 2.13567 A14 2.10585 -0.00032 0.00293 0.00000 0.00293 2.10878 A15 2.10588 0.00028 -0.00109 0.00000 -0.00109 2.10479 A16 2.07127 0.00005 -0.00185 0.00000 -0.00185 2.06942 A17 2.08818 0.00036 -0.00192 0.00000 -0.00192 2.08626 A18 2.10085 -0.00016 0.00026 0.00000 0.00026 2.10111 A19 2.09416 -0.00020 0.00163 0.00000 0.00164 2.09579 A20 2.09113 -0.00017 0.00089 0.00000 0.00089 2.09202 A21 2.09183 0.00022 0.00116 0.00000 0.00116 2.09299 A22 2.10022 -0.00004 -0.00209 0.00000 -0.00209 2.09813 A23 2.11143 -0.00079 0.00041 0.00000 0.00041 2.11184 A24 2.05062 0.00082 0.00143 0.00000 0.00143 2.05205 A25 2.12110 -0.00003 -0.00181 0.00000 -0.00181 2.11929 A26 2.18102 -0.00002 0.00066 0.00000 0.00066 2.18168 A27 1.99987 -0.00001 -0.00038 0.00000 -0.00038 1.99949 A28 2.10229 0.00003 -0.00028 0.00000 -0.00028 2.10201 A29 1.90641 0.00028 -0.00040 0.00000 -0.00040 1.90601 D1 -3.12149 -0.00101 0.21844 0.00000 0.21844 -2.90306 D2 -1.06888 0.00032 0.22478 0.00000 0.22478 -0.84410 D3 1.06380 0.00066 0.22760 0.00000 0.22761 1.29141 D4 -1.19221 0.00171 0.24513 0.00000 0.24513 -0.94708 D5 2.03422 0.00121 0.23284 0.00000 0.23284 2.26706 D6 -3.08408 -0.00031 -0.01645 0.00000 -0.01643 -3.10051 D7 0.04028 0.00004 -0.01993 0.00000 -0.01991 0.02037 D8 -0.02797 0.00023 -0.00467 0.00000 -0.00467 -0.03264 D9 3.09639 0.00059 -0.00814 0.00000 -0.00814 3.08824 D10 3.07088 0.00014 0.01822 0.00000 0.01824 3.08912 D11 -0.06143 0.00014 0.00962 0.00000 0.00964 -0.05179 D12 0.01123 -0.00009 0.00557 0.00000 0.00557 0.01680 D13 -3.12109 -0.00008 -0.00302 0.00000 -0.00303 -3.12412 D14 0.02677 -0.00029 -0.00175 0.00000 -0.00175 0.02502 D15 -3.13606 -0.00004 -0.00208 0.00000 -0.00208 -3.13814 D16 -3.09674 -0.00062 0.00182 0.00000 0.00183 -3.09491 D17 0.02362 -0.00037 0.00149 0.00000 0.00150 0.02512 D18 -3.10103 -0.00025 -0.01487 0.00000 -0.01487 -3.11589 D19 0.02284 0.00008 -0.01844 0.00000 -0.01844 0.00439 D20 -0.00850 0.00017 0.00738 0.00000 0.00738 -0.00112 D21 3.13342 0.00011 0.00044 0.00000 0.00044 3.13386 D22 -3.12928 -0.00008 0.00769 0.00000 0.00770 -3.12158 D23 0.01264 -0.00014 0.00076 0.00000 0.00076 0.01340 D24 -0.00847 -0.00002 -0.00654 0.00000 -0.00655 -0.01502 D25 3.13710 -0.00002 -0.00099 0.00000 -0.00099 3.13611 D26 3.13280 0.00004 0.00037 0.00000 0.00037 3.13316 D27 -0.00482 0.00004 0.00592 0.00000 0.00592 0.00110 D28 0.01213 -0.00012 -0.00214 0.00000 -0.00214 0.00999 D29 -3.13260 0.00013 0.00080 0.00000 0.00080 -3.13180 D30 -3.12913 -0.00018 -0.00911 0.00000 -0.00911 -3.13825 D31 0.00932 0.00007 -0.00618 0.00000 -0.00618 0.00315 D32 0.00693 -0.00001 0.00007 0.00000 0.00007 0.00700 D33 3.13887 -0.00002 0.00901 0.00000 0.00902 -3.13530 D34 -3.13866 -0.00001 -0.00549 0.00000 -0.00549 3.13903 D35 -0.00672 -0.00001 0.00345 0.00000 0.00346 -0.00326 Item Value Threshold Converged? Maximum Force 0.003742 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.829547 0.001800 NO RMS Displacement 0.165320 0.001200 NO Predicted change in Energy=-1.352243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021846 0.247965 0.089615 2 8 0 0.052961 -0.416306 1.363099 3 6 0 1.144022 -0.251656 2.159094 4 6 0 2.464514 -0.510429 1.731900 5 6 0 3.513295 -0.363262 2.621682 6 6 0 3.280042 0.010043 3.948138 7 6 0 1.973407 0.238007 4.378441 8 6 0 0.920218 0.110513 3.485477 9 1 0 -0.103318 0.287152 3.790865 10 1 0 1.784871 0.522873 5.407322 11 6 0 4.403008 0.154463 4.889756 12 8 0 5.570055 -0.018122 4.611694 13 1 0 4.107366 0.444650 5.919232 14 1 0 4.534827 -0.555160 2.308324 15 8 0 2.651435 -0.926232 0.441314 16 1 0 3.590660 -1.087036 0.292680 17 1 0 -1.010890 0.180128 -0.246043 18 1 0 0.298394 1.299082 0.204920 19 1 0 0.683556 -0.231731 -0.628248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436658 0.000000 3 C 2.406584 1.360563 0.000000 4 C 3.039554 2.441405 1.411792 0.000000 5 C 4.356051 3.682493 2.416587 1.383225 0.000000 6 C 5.055754 4.156711 2.798525 2.418199 1.397587 7 C 4.711976 3.634353 2.419328 2.793836 2.412256 8 C 3.515372 2.352479 1.393035 2.417736 2.773923 9 H 3.703573 2.532454 2.123405 3.386626 3.856153 10 H 5.609085 4.498589 3.400230 3.877931 3.395949 11 C 6.499591 5.629031 4.271116 3.764558 2.490740 12 O 7.162585 6.414845 5.065525 4.263796 2.882625 13 H 7.121418 6.159366 4.837859 4.598357 3.446662 14 H 5.092610 4.582559 3.407629 2.149526 1.085608 15 O 2.901236 2.803886 2.382879 1.368738 2.411170 16 H 3.815743 3.756459 3.188635 1.916255 2.440100 17 H 1.088031 2.019122 3.258032 4.058024 5.383992 18 H 1.092987 2.084268 2.634137 3.209061 4.351978 19 H 1.087795 2.096946 2.825191 2.969812 4.311238 6 7 8 9 10 6 C 0.000000 7 C 1.394426 0.000000 8 C 2.406848 1.386667 0.000000 9 H 3.398330 2.158807 1.082631 0.000000 10 H 2.151220 1.084107 2.147360 2.496749 0.000000 11 C 1.472601 2.484227 3.755497 4.640274 2.694112 12 O 2.384378 3.613293 4.786010 5.740567 3.905549 13 H 2.181412 2.640174 4.024018 4.720658 2.379528 14 H 2.140778 3.387532 3.859301 4.941640 4.281144 15 O 3.683690 4.161267 3.652243 4.503383 5.245195 16 H 3.829157 4.589629 4.331204 5.269835 5.657936 17 H 6.002681 5.504110 4.202174 4.139054 6.316192 18 H 4.956161 4.620588 3.544209 3.747583 5.465995 19 H 5.267211 5.191465 4.134716 4.518515 6.181459 11 12 13 14 15 11 C 0.000000 12 O 1.212065 0.000000 13 H 1.109699 2.015756 0.000000 14 H 2.680435 2.581786 3.771074 0.000000 15 O 4.901484 5.170597 5.831521 2.677795 0.000000 16 H 4.830563 4.869750 5.854155 2.288485 0.964414 17 H 7.462398 8.182037 8.017302 6.149830 3.887044 18 H 6.332906 6.996077 6.920382 5.080343 3.247261 19 H 6.665721 7.168019 7.419533 4.853900 2.344961 16 17 18 19 16 H 0.000000 17 H 4.803143 0.000000 18 H 4.066974 1.780350 0.000000 19 H 3.167161 1.785177 1.784911 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 3.386954 -0.058072 0.572857 2 8 0 2.506723 0.631483 -0.329192 3 6 0 1.163563 0.477622 -0.176283 4 6 0 0.523333 -0.780294 -0.146140 5 6 0 -0.853951 -0.845168 -0.035728 6 6 0 -1.623858 0.320059 0.016594 7 6 0 -0.994469 1.562984 -0.041984 8 6 0 0.387383 1.633583 -0.133345 9 1 0 0.902510 2.584918 -0.174535 10 1 0 -1.586001 2.470816 -0.007045 11 6 0 -3.090306 0.239666 0.124389 12 8 0 -3.727599 -0.789568 0.184699 13 1 0 -3.605594 1.222171 0.148784 14 1 0 -1.361473 -1.804437 -0.007939 15 8 0 1.303307 -1.899894 -0.253746 16 1 0 0.739088 -2.681951 -0.241980 17 1 0 4.364303 0.397157 0.426678 18 1 0 3.065151 0.095555 1.606037 19 1 0 3.430680 -1.122675 0.353754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6118821 0.6771309 0.5508979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3926880451 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002475 0.000004 0.000697 Ang= 0.29 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999818 -0.018377 -0.000096 -0.005029 Ang= -2.18 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) = -535.482119184 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0038 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 -0.000012133 0.000213239 0.000425239 2 8 -0.000190140 -0.000154275 -0.000230067 3 6 0.000133462 0.000112182 0.000505923 4 6 0.000136838 -0.000060571 -0.000269005 5 6 -0.000015914 -0.000074730 -0.000069915 6 6 -0.000173216 0.000102272 0.000012433 7 6 0.000220373 -0.000030026 0.000109325 8 6 -0.000154677 -0.000077112 -0.000292892 9 1 0.000017320 0.000012819 0.000047935 10 1 -0.000013093 0.000009712 -0.000005330 11 6 0.000036700 0.000054036 0.000020276 12 8 -0.000009231 -0.000025885 0.000002144 13 1 -0.000002502 -0.000012726 0.000001116 14 1 -0.000001605 -0.000006462 0.000022650 15 8 -0.000137754 0.000064887 0.000081137 16 1 -0.000002234 0.000005317 -0.000029838 17 1 -0.000003690 -0.000069802 -0.000077387 18 1 -0.000004270 0.000171541 -0.000084889 19 1 0.000175766 -0.000234417 -0.000168853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505923 RMS 0.000142081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448522 RMS 0.000107611 Search for a local minimum. Step number 27 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 27 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- -0.00449 0.00033 0.00334 0.00673 0.01358 Eigenvalues --- 0.01977 0.02104 0.02191 0.02223 0.02231 Eigenvalues --- 0.02313 0.02582 0.03292 0.04818 0.05591 Eigenvalues --- 0.09966 0.12117 0.14684 0.15519 0.15990 Eigenvalues --- 0.16003 0.16036 0.16402 0.20542 0.20776 Eigenvalues --- 0.22017 0.22835 0.23293 0.23567 0.24889 Eigenvalues --- 0.25002 0.30525 0.32611 0.34518 0.35203 Eigenvalues --- 0.35334 0.35497 0.35679 0.36361 0.37519 Eigenvalues --- 0.41524 0.42950 0.45052 0.46286 0.47131 Eigenvalues --- 0.48864 0.50581 0.54427 0.95405 1.03651 Eigenvalues --- 3.11214 Use linear search instead of GDIIS. RFO step: Lambda=-4.49085651D-03 EMin=-4.49040650D-03 I= 1 Eig= -4.49D-03 Dot1= -2.70D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.70D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.38D-04. Quartic linear search produced a step of -0.05500. Iteration 1 RMS(Cart)= 0.10924450 RMS(Int)= 0.00468019 Iteration 2 RMS(Cart)= 0.00684653 RMS(Int)= 0.00109819 Iteration 3 RMS(Cart)= 0.00003972 RMS(Int)= 0.00109776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71489 -0.00005 0.00003 -0.03783 -0.03780 2.67709 R2 2.05608 0.00003 -0.00007 -0.01946 -0.01953 2.03655 R3 2.06545 0.00016 -0.00006 -0.06594 -0.06599 1.99945 R4 2.05563 0.00032 -0.00008 -0.08757 -0.08765 1.96798 R5 2.57109 0.00012 0.00028 -0.08443 -0.08414 2.48695 R6 2.66790 -0.00003 -0.00011 -0.04455 -0.04505 2.62285 R7 2.63245 -0.00018 -0.00008 0.03497 0.03460 2.66705 R8 2.61392 -0.00005 0.00003 0.00126 0.00113 2.61504 R9 2.58654 -0.00009 -0.00010 0.03089 0.03079 2.61733 R10 2.64106 0.00010 -0.00002 -0.00830 -0.00806 2.63300 R11 2.05150 -0.00001 -0.00001 0.00587 0.00586 2.05736 R12 2.63508 -0.00007 0.00001 0.02993 0.03038 2.66546 R13 2.78281 0.00004 0.00010 -0.01837 -0.01827 2.76454 R14 2.62042 0.00014 0.00008 -0.02555 -0.02533 2.59509 R15 2.04867 -0.00000 0.00000 0.00045 0.00045 2.04912 R16 2.04588 -0.00000 0.00001 -0.00008 -0.00006 2.04581 R17 2.29047 -0.00001 -0.00004 -0.00044 -0.00048 2.28999 R18 2.09703 -0.00000 -0.00001 0.00024 0.00023 2.09726 R19 1.82248 0.00000 -0.00000 -0.00111 -0.00112 1.82136 A1 1.83920 0.00002 0.00017 -0.03514 -0.03501 1.80419 A2 1.92375 0.00023 -0.00079 -0.00463 -0.00543 1.91832 A3 1.94755 -0.00019 0.00017 0.00565 0.00577 1.95331 A4 1.90993 -0.00001 -0.00004 0.04507 0.04503 1.95496 A5 1.92443 -0.00007 0.00025 -0.00167 -0.00151 1.92292 A6 1.91749 0.00003 0.00022 -0.00880 -0.00859 1.90890 A7 2.07147 -0.00041 -0.00154 0.01923 0.01769 2.08916 A8 2.15418 -0.00045 -0.00095 -0.02806 -0.02797 2.12621 A9 2.04843 0.00027 0.00089 0.02636 0.02830 2.07673 A10 2.07834 0.00018 0.00001 0.00067 -0.00155 2.07680 A11 2.08867 -0.00006 0.00012 -0.00111 -0.00299 2.08568 A12 2.05865 -0.00016 -0.00021 -0.02216 -0.02142 2.03723 A13 2.13567 0.00023 0.00010 0.02354 0.02459 2.16026 A14 2.10878 -0.00005 -0.00016 0.01616 0.01472 2.12350 A15 2.10479 0.00005 0.00006 -0.01196 -0.01127 2.09352 A16 2.06942 0.00001 0.00010 -0.00406 -0.00333 2.06609 A17 2.08626 0.00006 0.00011 -0.02089 -0.02139 2.06487 A18 2.10111 -0.00003 -0.00001 -0.00618 -0.00588 2.09523 A19 2.09579 -0.00003 -0.00009 0.02705 0.02726 2.12306 A20 2.09202 -0.00002 -0.00005 0.00456 0.00353 2.09555 A21 2.09299 0.00003 -0.00006 0.01274 0.01283 2.10582 A22 2.09813 -0.00000 0.00011 -0.01761 -0.01727 2.08087 A23 2.11184 -0.00010 -0.00002 -0.00312 -0.00470 2.10714 A24 2.05205 0.00010 -0.00008 -0.00778 -0.00712 2.04494 A25 2.11929 -0.00000 0.00010 0.01090 0.01173 2.13102 A26 2.18168 -0.00001 -0.00004 -0.00142 -0.00638 2.17530 A27 1.99949 0.00000 0.00002 -0.01153 -0.01646 1.98303 A28 2.10201 0.00001 0.00002 0.01298 0.00797 2.10998 A29 1.90601 0.00005 0.00002 0.00169 0.00171 1.90772 D1 -2.90306 -0.00014 -0.01201 -0.20235 -0.21429 -3.11735 D2 -0.84410 -0.00003 -0.01236 -0.17130 -0.18367 -1.02777 D3 1.29141 0.00003 -0.01252 -0.18190 -0.19448 1.09693 D4 -0.94708 0.00011 -0.01348 0.11344 0.09977 -0.84730 D5 2.26706 0.00008 -0.01281 0.12995 0.11733 2.38438 D6 -3.10051 -0.00003 0.00090 -0.12350 -0.12250 3.06018 D7 0.02037 -0.00001 0.00110 -0.10870 -0.10779 -0.08742 D8 -0.03264 0.00001 0.00026 -0.13930 -0.13888 -0.17151 D9 3.08824 0.00003 0.00045 -0.12450 -0.12418 2.96407 D10 3.08912 0.00001 -0.00100 0.08736 0.08615 -3.10791 D11 -0.05179 0.00000 -0.00053 0.07189 0.07158 0.01979 D12 0.01680 0.00000 -0.00031 0.10444 0.10440 0.12120 D13 -3.12412 -0.00000 0.00017 0.08897 0.08982 -3.03429 D14 0.02502 -0.00003 0.00010 0.06971 0.06962 0.09464 D15 -3.13814 -0.00001 0.00011 0.07731 0.07752 -3.06062 D16 -3.09491 -0.00004 -0.00010 0.05481 0.05441 -3.04050 D17 0.02512 -0.00002 -0.00008 0.06241 0.06232 0.08743 D18 -3.11589 -0.00002 0.00082 -0.08546 -0.08461 3.08268 D19 0.00439 -0.00000 0.00101 -0.07057 -0.06959 -0.06520 D20 -0.00112 0.00003 -0.00041 0.03719 0.03701 0.03588 D21 3.13386 0.00001 -0.00002 0.03468 0.03516 -3.11416 D22 -3.12158 0.00000 -0.00042 0.02984 0.02932 -3.09226 D23 0.01340 -0.00001 -0.00004 0.02734 0.02748 0.04088 D24 -0.01502 -0.00001 0.00036 -0.07328 -0.07239 -0.08740 D25 3.13611 -0.00001 0.00005 -0.03560 -0.03470 3.10141 D26 3.13316 0.00000 -0.00002 -0.07066 -0.07038 3.06278 D27 0.00110 0.00001 -0.00033 -0.03297 -0.03269 -0.03159 D28 0.00999 -0.00002 0.00012 -0.15045 -0.15004 -0.14005 D29 -3.13180 0.00002 -0.00004 0.03457 0.03402 -3.09779 D30 -3.13825 -0.00003 0.00050 -0.15315 -0.15213 2.99281 D31 0.00315 0.00001 0.00034 0.03188 0.03192 0.03507 D32 0.00700 -0.00000 -0.00000 0.00193 0.00246 0.00946 D33 -3.13530 0.00000 -0.00050 0.01799 0.01776 -3.11754 D34 3.13903 -0.00001 0.00030 -0.03570 -0.03452 3.10451 D35 -0.00326 -0.00000 -0.00019 -0.01963 -0.01923 -0.02249 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.369158 0.001800 NO RMS Displacement 0.108597 0.001200 NO Predicted change in Energy=-8.515850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140699 0.295176 0.089670 2 8 0 0.074132 -0.306981 1.370251 3 6 0 1.108870 -0.233154 2.180076 4 6 0 2.394411 -0.537726 1.754602 5 6 0 3.459974 -0.351046 2.617554 6 6 0 3.268920 0.030638 3.943890 7 6 0 1.947243 0.184020 4.412029 8 6 0 0.890895 0.059544 3.543419 9 1 0 -0.135034 0.192326 3.862571 10 1 0 1.753913 0.443529 5.446963 11 6 0 4.422512 0.251451 4.816038 12 8 0 5.569205 -0.004672 4.519431 13 1 0 4.147825 0.508539 5.860142 14 1 0 4.477830 -0.515215 2.267832 15 8 0 2.524310 -1.026683 0.465277 16 1 0 3.458715 -1.150887 0.264243 17 1 0 -0.833582 0.100941 -0.328039 18 1 0 0.330521 1.331404 0.188162 19 1 0 0.878906 -0.136262 -0.504848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416655 0.000000 3 C 2.363533 1.316036 0.000000 4 C 2.923173 2.363189 1.387951 0.000000 5 C 4.222012 3.608550 2.394363 1.383821 0.000000 6 C 4.970992 4.116342 2.801149 2.425033 1.393324 7 C 4.686016 3.605834 2.420437 2.789767 2.407238 8 C 3.542132 2.350341 1.411343 2.411879 2.761517 9 H 3.784361 2.550435 2.135210 3.372626 3.843098 10 H 5.596879 4.472640 3.398018 3.873839 3.398168 11 C 6.377647 5.576172 4.261849 3.756113 2.474432 12 O 7.012943 6.340706 5.041762 4.243553 2.861112 13 H 7.028579 6.117121 4.829931 4.585258 3.424384 14 H 4.920552 4.499063 3.381886 2.145821 1.088709 15 O 2.751362 2.709302 2.360867 1.385031 2.442181 16 H 3.623645 3.659348 3.167716 1.931289 2.485522 17 H 1.077697 1.968383 3.189887 3.894256 5.226417 18 H 1.058065 2.036510 2.649790 3.194843 4.304191 19 H 1.041413 2.047633 2.696496 2.750099 4.056777 6 7 8 9 10 6 C 0.000000 7 C 1.410500 0.000000 8 C 2.411683 1.373262 0.000000 9 H 3.408761 2.153566 1.082599 0.000000 10 H 2.173695 1.084347 2.125023 2.478209 0.000000 11 C 1.462934 2.508929 3.758816 4.656588 2.748887 12 O 2.371456 3.628464 4.779467 5.745312 3.951918 13 H 2.161686 2.654224 4.021989 4.736365 2.430176 14 H 2.137426 3.389747 3.850139 4.931767 4.294856 15 O 3.711215 4.168412 3.650053 4.483269 5.250926 16 H 3.869344 4.612012 4.337261 5.259964 5.684109 17 H 5.923245 5.496193 4.238363 4.249415 6.337439 18 H 4.942840 4.665976 3.631721 3.874986 5.519905 19 H 5.052850 5.041786 4.053017 4.495597 6.043662 11 12 13 14 15 11 C 0.000000 12 O 1.211809 0.000000 13 H 1.109820 2.020202 0.000000 14 H 2.661614 2.553713 3.749889 0.000000 15 O 4.915884 5.172238 5.839287 2.706852 0.000000 16 H 4.859454 4.886164 5.877300 2.336032 0.963823 17 H 7.355997 8.031487 7.954504 5.943845 3.629921 18 H 6.271197 6.927395 6.886238 4.993516 3.232658 19 H 6.404630 6.874561 7.184337 4.558905 2.107450 16 17 18 19 16 H 0.000000 17 H 4.510175 0.000000 18 H 3.994140 1.770773 0.000000 19 H 2.876870 1.737856 1.713194 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 3.285630 -0.129627 0.645101 2 8 0 2.469512 0.645988 -0.214714 3 6 0 1.161028 0.513795 -0.166291 4 6 0 0.549933 -0.732158 -0.190280 5 6 0 -0.822773 -0.820901 -0.039408 6 6 0 -1.626490 0.315393 0.025596 7 6 0 -1.012291 1.577805 -0.110739 8 6 0 0.354908 1.671808 -0.198935 9 1 0 0.861830 2.624756 -0.282238 10 1 0 -1.605969 2.485164 -0.103350 11 6 0 -3.070234 0.181311 0.220021 12 8 0 -3.673746 -0.869257 0.196336 13 1 0 -3.611888 1.149940 0.211647 14 1 0 -1.301199 -1.797124 0.018773 15 8 0 1.376612 -1.827884 -0.375470 16 1 0 0.852665 -2.635053 -0.321504 17 1 0 4.283368 0.200724 0.406734 18 1 0 3.033712 0.065589 1.654026 19 1 0 3.190186 -1.149327 0.456309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5921906 0.6916427 0.5628406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 586.8249908893 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= 345 RedAO= T EigKep= 1.68D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999947 -0.008712 0.001419 -0.005379 Ang= -1.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.472774110 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0032 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 -0.024201393 -0.006312870 0.007049951 2 8 -0.028512279 -0.008046501 -0.001391690 3 6 0.009516929 0.001030721 0.027319107 4 6 0.014326832 -0.002245123 -0.006968697 5 6 0.007413891 -0.002831553 -0.006665128 6 6 -0.012708964 0.004467592 -0.004341552 7 6 0.011538264 0.003991030 0.003330221 8 6 -0.004207002 -0.002097893 -0.014238681 9 1 0.000132353 0.001174999 0.000524620 10 1 0.002074624 -0.000163470 0.000517177 11 6 -0.004640588 -0.020846712 0.009662620 12 8 0.003987227 0.007975419 -0.001588432 13 1 0.002551648 0.006816981 -0.000547324 14 1 -0.001318104 -0.000194357 0.001388475 15 8 0.006231906 0.003043324 0.009295493 16 1 0.001150406 -0.000560726 0.000732656 17 1 -0.006233287 0.004063071 -0.005931874 18 1 0.000914140 0.025143163 0.001837859 19 1 0.021983399 -0.014407095 -0.019984799 ------------------------------------------------------------------- Cartesian Forces: Max 0.028512279 RMS 0.010253854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039654109 RMS 0.008738266 Search for a local minimum. Step number 28 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 28 27 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08223 0.00014 0.00302 0.00601 0.01231 Eigenvalues --- 0.01969 0.02100 0.02202 0.02222 0.02235 Eigenvalues --- 0.02282 0.02492 0.02995 0.03574 0.04951 Eigenvalues --- 0.09374 0.10664 0.12248 0.15047 0.15971 Eigenvalues --- 0.16002 0.16016 0.16081 0.18223 0.20377 Eigenvalues --- 0.21964 0.22188 0.23356 0.23916 0.24946 Eigenvalues --- 0.25004 0.26288 0.31636 0.32619 0.34938 Eigenvalues --- 0.35283 0.35499 0.35673 0.35865 0.40337 Eigenvalues --- 0.41890 0.44266 0.44985 0.46189 0.47244 Eigenvalues --- 0.48701 0.50010 0.54335 0.60378 0.95869 Eigenvalues --- 1.02211 RFO step: Lambda=-8.22338009D-02 EMin=-8.22279538D-02 I= 1 Eig= -8.22D-02 Dot1= 4.16D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.16D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.97D-05. Quartic linear search produced a step of -0.99946. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07695931 RMS(Int)= 0.01325711 Iteration 2 RMS(Cart)= 0.02201349 RMS(Int)= 0.00160277 Iteration 3 RMS(Cart)= 0.00016333 RMS(Int)= 0.00160069 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00160069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67709 0.01865 0.03778 -0.08906 -0.05128 2.62581 R2 2.03655 0.00720 0.01952 0.02583 0.04534 2.08189 R3 1.99945 0.02496 0.06596 0.03948 0.10543 2.10489 R4 1.96798 0.03296 0.08760 0.13421 0.22181 2.18979 R5 2.48695 0.03965 0.08410 0.22312 0.30722 2.79417 R6 2.62285 0.02508 0.04503 0.07502 0.12107 2.74392 R7 2.66705 -0.00720 -0.03458 -0.16273 -0.19758 2.46948 R8 2.61504 0.00020 -0.00113 -0.04343 -0.04324 2.57180 R9 2.61733 -0.00952 -0.03077 -0.09854 -0.12931 2.48802 R10 2.63300 0.00116 0.00805 0.06640 0.07470 2.70770 R11 2.05736 -0.00165 -0.00586 -0.00716 -0.01301 2.04435 R12 2.66546 -0.00899 -0.03036 -0.09637 -0.12772 2.53774 R13 2.76454 0.00507 0.01826 0.03605 0.05431 2.81886 R14 2.59509 0.00759 0.02532 0.12410 0.14808 2.74317 R15 2.04912 0.00008 -0.00045 -0.00394 -0.00439 2.04473 R16 2.04581 0.00017 0.00006 -0.00328 -0.00321 2.04260 R17 2.28999 0.00248 0.00048 -0.00303 -0.00254 2.28745 R18 2.09726 0.00043 -0.00023 -0.00466 -0.00489 2.09237 R19 1.82136 0.00103 0.00112 0.00004 0.00116 1.82252 A1 1.80419 0.00684 0.03499 -0.06617 -0.03252 1.77167 A2 1.91832 -0.00075 0.00543 0.15944 0.16543 2.08375 A3 1.95331 0.00114 -0.00577 -0.10905 -0.11509 1.83822 A4 1.95496 -0.00613 -0.04501 -0.01823 -0.06346 1.89150 A5 1.92292 -0.00202 0.00150 -0.00329 -0.00514 1.91778 A6 1.90890 0.00103 0.00859 0.03129 0.04109 1.94999 A7 2.08916 0.01441 -0.01768 -0.10642 -0.12410 1.96506 A8 2.12621 0.02166 0.02795 -0.12796 -0.10107 2.02514 A9 2.07673 -0.01422 -0.02828 0.02604 -0.00315 2.07358 A10 2.07680 -0.00739 0.00155 0.10178 0.10540 2.18220 A11 2.08568 0.00139 0.00299 -0.06746 -0.06095 2.02473 A12 2.03723 0.01100 0.02141 -0.00699 0.01272 2.04995 A13 2.16026 -0.01240 -0.02457 0.07447 0.04812 2.20839 A14 2.12350 -0.00232 -0.01471 -0.02387 -0.03593 2.08757 A15 2.09352 0.00192 0.01127 0.03004 0.03999 2.13351 A16 2.06609 0.00039 0.00333 -0.00600 -0.00401 2.06208 A17 2.06487 0.00346 0.02138 0.05228 0.07364 2.13851 A18 2.09523 0.00180 0.00588 -0.02403 -0.01824 2.07699 A19 2.12306 -0.00526 -0.02725 -0.02843 -0.05579 2.06727 A20 2.09555 0.00184 -0.00353 -0.02488 -0.02950 2.06605 A21 2.10582 -0.00310 -0.01282 0.02514 0.01323 2.11905 A22 2.08087 0.00131 0.01726 -0.00198 0.01608 2.09695 A23 2.10714 0.00332 0.00470 -0.04909 -0.04495 2.06220 A24 2.04494 -0.00091 0.00711 0.07347 0.08082 2.12575 A25 2.13102 -0.00241 -0.01172 -0.02474 -0.03616 2.09486 A26 2.17530 0.00261 0.00638 -0.01337 -0.00203 2.17327 A27 1.98303 0.00287 0.01645 -0.01539 0.00604 1.98907 A28 2.10998 -0.00300 -0.00797 0.00144 -0.00148 2.10850 A29 1.90772 -0.00139 -0.00171 0.02813 0.02642 1.93414 D1 -3.11735 0.00299 0.21418 -0.10288 0.11418 -3.00317 D2 -1.02777 -0.00074 0.18357 -0.08412 0.10051 -0.92726 D3 1.09693 0.00081 0.19438 -0.00676 0.18367 1.28059 D4 -0.84730 -0.00410 -0.09972 0.03689 -0.06270 -0.91000 D5 2.38438 -0.00428 -0.11726 0.03333 -0.08407 2.30032 D6 3.06018 0.00219 0.12243 -0.06935 0.05341 3.11359 D7 -0.08742 0.00059 0.10774 -0.06591 0.04348 -0.04395 D8 -0.17151 0.00204 0.13880 -0.06958 0.06996 -0.10156 D9 2.96407 0.00043 0.12411 -0.06614 0.06002 3.02409 D10 -3.10791 0.00024 -0.08611 0.05241 -0.03204 -3.13995 D11 0.01979 -0.00011 -0.07154 0.02373 -0.04758 -0.02780 D12 0.12120 -0.00149 -0.10434 0.06087 -0.04412 0.07708 D13 -3.03429 -0.00183 -0.08977 0.03219 -0.05967 -3.09396 D14 0.09464 -0.00052 -0.06958 0.00931 -0.05737 0.03726 D15 -3.06062 -0.00157 -0.07748 0.02392 -0.05151 -3.11213 D16 -3.04050 0.00111 -0.05438 0.00596 -0.04622 -3.08672 D17 0.08743 0.00007 -0.06228 0.02057 -0.04036 0.04707 D18 3.08268 0.00143 0.08456 0.05898 0.14332 -3.05718 D19 -0.06520 -0.00019 0.06955 0.06202 0.13179 0.06659 D20 0.03588 -0.00106 -0.03699 0.04451 0.00917 0.04505 D21 -3.11416 -0.00132 -0.03515 0.02124 -0.01402 -3.12818 D22 -3.09226 -0.00004 -0.02931 0.02985 0.00319 -3.08907 D23 0.04088 -0.00030 -0.02747 0.00658 -0.02000 0.02089 D24 -0.08740 0.00127 0.07235 -0.05580 0.01622 -0.07118 D25 3.10141 0.00005 0.03468 -0.01292 0.02032 3.12173 D26 3.06278 0.00150 0.07034 -0.03217 0.03910 3.10189 D27 -0.03159 0.00027 0.03267 0.01071 0.04320 0.01161 D28 -0.14005 0.00823 0.14996 -0.10892 0.04068 -0.09936 D29 -3.09779 -0.00660 -0.03400 0.05812 0.02450 -3.07328 D30 2.99281 0.00801 0.15205 -0.13258 0.01908 3.01189 D31 0.03507 -0.00682 -0.03190 0.03445 0.00290 0.03797 D32 0.00946 -0.00092 -0.00246 0.00536 0.00147 0.01093 D33 -3.11754 -0.00057 -0.01775 0.03471 0.01578 -3.10176 D34 3.10451 0.00016 0.03451 -0.03616 -0.00263 3.10188 D35 -0.02249 0.00051 0.01921 -0.00682 0.01168 -0.01081 Item Value Threshold Converged? Maximum Force 0.039654 0.000450 NO RMS Force 0.008738 0.000300 NO Maximum Displacement 0.296363 0.001800 NO RMS Displacement 0.071501 0.001200 NO Predicted change in Energy=-1.508287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154313 0.299084 0.145215 2 8 0 -0.023860 -0.408195 1.327914 3 6 0 1.112675 -0.250810 2.260546 4 6 0 2.429058 -0.526212 1.713142 5 6 0 3.477620 -0.348467 2.562303 6 6 0 3.231714 0.041834 3.918865 7 6 0 1.992379 0.194644 4.412942 8 6 0 0.866024 0.041335 3.510152 9 1 0 -0.141211 0.194895 3.871035 10 1 0 1.827229 0.472462 5.445567 11 6 0 4.391782 0.249701 4.833263 12 8 0 5.543890 0.017674 4.543374 13 1 0 4.105502 0.482330 5.877241 14 1 0 4.503149 -0.498715 2.252372 15 8 0 2.493169 -0.936949 0.463893 16 1 0 3.399490 -1.162395 0.223284 17 1 0 -0.831100 0.179877 -0.332775 18 1 0 0.394110 1.385939 0.189083 19 1 0 0.954336 -0.293090 -0.448151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389520 0.000000 3 C 2.386517 1.478609 0.000000 4 C 2.883396 2.485787 1.452020 0.000000 5 C 4.160048 3.713172 2.386118 1.360937 0.000000 6 C 4.876167 4.185011 2.706657 2.414984 1.432852 7 C 4.647890 3.734439 2.367513 2.828293 2.434291 8 C 3.449024 2.399195 1.306790 2.448352 2.805494 9 H 3.738974 2.616287 2.089152 3.432605 3.886381 10 H 5.560794 4.599691 3.343362 3.910312 3.422123 11 C 6.319523 5.676108 4.197848 3.766893 2.520071 12 O 6.962078 6.443632 4.991899 4.243607 2.885857 13 H 6.964308 6.208144 4.751315 4.600798 3.474662 14 H 4.897853 4.621323 3.399535 2.143217 1.081823 15 O 2.664504 2.713218 2.367386 1.316601 2.391397 16 H 3.559942 3.675371 3.195458 1.888424 2.477820 17 H 1.101691 1.937873 3.269413 3.913179 5.217824 18 H 1.113858 2.165768 2.736100 3.181209 4.260091 19 H 1.158789 2.030893 2.713651 2.626850 3.928468 6 7 8 9 10 6 C 0.000000 7 C 1.342913 0.000000 8 C 2.400737 1.451623 0.000000 9 H 3.376735 2.201334 1.080898 0.000000 10 H 2.118688 1.082022 2.203546 2.535932 0.000000 11 C 1.491674 2.436562 3.771606 4.634319 2.646030 12 O 2.395152 3.558308 4.790672 5.727462 3.851539 13 H 2.189242 2.586933 4.036311 4.705534 2.318829 14 H 2.164703 3.384195 3.886173 4.967016 4.277877 15 O 3.666101 4.138391 3.589476 4.453049 5.219865 16 H 3.890454 4.623283 4.320986 5.261643 5.693593 17 H 5.882342 5.522144 4.203273 4.260069 6.367225 18 H 4.875437 4.670614 3.613885 3.906652 5.524391 19 H 4.936543 4.994561 3.973387 4.482603 6.006990 11 12 13 14 15 11 C 0.000000 12 O 1.210464 0.000000 13 H 1.107232 2.015954 0.000000 14 H 2.689522 2.568753 3.776275 0.000000 15 O 4.909609 5.182699 5.823943 2.725935 0.000000 16 H 4.922455 4.965298 5.930498 2.403274 0.964436 17 H 7.346518 8.027679 7.938880 5.966379 3.596213 18 H 6.232242 6.881296 6.851721 4.969234 3.142830 19 H 6.324871 6.787923 7.109269 4.464210 1.901154 16 17 18 19 16 H 0.000000 17 H 4.473119 0.000000 18 H 3.940493 1.796680 0.000000 19 H 2.680540 1.850620 1.881239 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 3.223048 -0.117526 0.658060 2 8 0 2.565463 0.658818 -0.288321 3 6 0 1.094081 0.559100 -0.181666 4 6 0 0.545150 -0.785152 -0.176871 5 6 0 -0.806193 -0.877469 -0.044584 6 6 0 -1.593237 0.317385 0.032553 7 6 0 -1.056092 1.543815 -0.071177 8 6 0 0.387034 1.658088 -0.178590 9 1 0 0.850321 2.633505 -0.226204 10 1 0 -1.669991 2.433803 -0.028475 11 6 0 -3.071445 0.200524 0.194833 12 8 0 -3.683867 -0.843286 0.169878 13 1 0 -3.604035 1.171076 0.176364 14 1 0 -1.318188 -1.829500 -0.001697 15 8 0 1.389000 -1.785893 -0.317850 16 1 0 0.918198 -2.625548 -0.376676 17 1 0 4.268044 0.201155 0.516112 18 1 0 2.964027 -0.002205 1.735227 19 1 0 3.092779 -1.211994 0.300343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6180940 0.6900635 0.5629464 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.6119834381 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= 345 RedAO= T EigKep= 1.72D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999934 -0.009660 0.002921 -0.005562 Ang= -1.32 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000985 0.001519 -0.000161 Ang= -0.21 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) = -535.447877692 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0036 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 0.005458157 -0.019207452 -0.053644557 2 8 0.038996261 0.008399279 0.066982492 3 6 -0.022026600 -0.029102772 -0.106432662 4 6 -0.023966899 0.016151514 0.047251062 5 6 0.004222915 0.006070704 0.016093855 6 6 0.042392819 -0.002139417 -0.013193077 7 6 -0.050185314 0.002413300 -0.012341977 8 6 0.015182207 0.017181942 0.077246447 9 1 -0.001181752 -0.000291499 -0.002459528 10 1 -0.000413623 0.000087695 0.000682351 11 6 -0.004885510 -0.021104182 -0.003040420 12 8 0.000583936 0.007267889 -0.000750818 13 1 0.000745225 0.006497877 0.000217958 14 1 0.002099235 -0.000647139 -0.000409983 15 8 0.015977282 -0.017927370 -0.027469807 16 1 0.001872872 -0.000017060 0.000277533 17 1 0.007673475 0.005741275 -0.004843210 18 1 -0.000140213 -0.012355379 0.009381782 19 1 -0.032404474 0.032980794 0.006452559 ------------------------------------------------------------------- Cartesian Forces: Max 0.106432662 RMS 0.026819661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061250853 RMS 0.016625746 Search for a local minimum. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07497804 RMS(Int)= 0.01479986 Iteration 2 RMS(Cart)= 0.02375188 RMS(Int)= 0.00015940 Iteration 3 RMS(Cart)= 0.00019126 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 28 27 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99946. Iteration 1 RMS(Cart)= 0.11182449 RMS(Int)= 0.00524463 Iteration 2 RMS(Cart)= 0.00887278 RMS(Int)= 0.00123676 Iteration 3 RMS(Cart)= 0.00008275 RMS(Int)= 0.00123532 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00123532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67709 0.01865 0.03778 0.00000 -0.01350 2.66359 R2 2.03655 0.00720 0.01952 0.00000 0.06486 2.10141 R3 1.99945 0.02496 0.06596 0.00000 0.17139 2.17084 R4 1.96798 0.03296 0.08760 0.00000 0.30941 2.27740 R5 2.48695 0.03965 0.08410 0.00000 0.39132 2.87827 R6 2.62285 0.02508 0.04503 0.00000 0.16560 2.78845 R7 2.66705 -0.00720 -0.03458 0.00000 -0.23274 2.43431 R8 2.61504 0.00020 -0.00113 0.00000 -0.04418 2.57086 R9 2.61733 -0.00952 -0.03077 0.00000 -0.16009 2.45724 R10 2.63300 0.00116 0.00805 0.00000 0.08335 2.71635 R11 2.05736 -0.00165 -0.00586 0.00000 -0.01887 2.03849 R12 2.66546 -0.00899 -0.03036 0.00000 -0.15763 2.50783 R13 2.76454 0.00507 0.01826 0.00000 0.07257 2.83711 R14 2.59509 0.00759 0.02532 0.00000 0.17324 2.76833 R15 2.04912 0.00008 -0.00045 0.00000 -0.00484 2.04427 R16 2.04581 0.00017 0.00006 0.00000 -0.00315 2.04266 R17 2.28999 0.00248 0.00048 0.00000 -0.00206 2.28793 R18 2.09726 0.00043 -0.00023 0.00000 -0.00512 2.09214 R19 1.82136 0.00103 0.00112 0.00000 0.00227 1.82364 A1 1.80419 0.00684 0.03499 0.00000 0.00292 1.80711 A2 1.91832 -0.00075 0.00543 0.00000 0.17081 2.08913 A3 1.95331 0.00114 -0.00577 0.00000 -0.12001 1.83330 A4 1.95496 -0.00613 -0.04501 0.00000 -0.10890 1.84605 A5 1.92292 -0.00202 0.00150 0.00000 -0.00173 1.92119 A6 1.90890 0.00103 0.00859 0.00000 0.04993 1.95883 A7 2.08916 0.01441 -0.01768 0.00000 -0.14178 1.94738 A8 2.12621 0.02166 0.02795 0.00000 -0.07202 2.05419 A9 2.07673 -0.01422 -0.02828 0.00000 -0.03021 2.04652 A10 2.07680 -0.00739 0.00155 0.00000 0.10441 2.18121 A11 2.08568 0.00139 0.00299 0.00000 -0.05952 2.02615 A12 2.03723 0.01100 0.02141 0.00000 0.03494 2.07217 A13 2.16026 -0.01240 -0.02457 0.00000 0.02418 2.18445 A14 2.12350 -0.00232 -0.01471 0.00000 -0.05111 2.07239 A15 2.09352 0.00192 0.01127 0.00000 0.05155 2.14507 A16 2.06609 0.00039 0.00333 0.00000 -0.00048 2.06561 A17 2.06487 0.00346 0.02138 0.00000 0.09476 2.15963 A18 2.09523 0.00180 0.00588 0.00000 -0.01218 2.08305 A19 2.12306 -0.00526 -0.02725 0.00000 -0.08294 2.04011 A20 2.09555 0.00184 -0.00353 0.00000 -0.03397 2.06158 A21 2.10582 -0.00310 -0.01282 0.00000 0.00096 2.10678 A22 2.08087 0.00131 0.01726 0.00000 0.03389 2.11476 A23 2.10714 0.00332 0.00470 0.00000 -0.04228 2.06487 A24 2.04494 -0.00091 0.00711 0.00000 0.08904 2.13397 A25 2.13102 -0.00241 -0.01172 0.00000 -0.04677 2.08425 A26 2.17530 0.00261 0.00638 0.00000 0.00347 2.17877 A27 1.98303 0.00287 0.01645 0.00000 0.02161 2.00464 A28 2.10998 -0.00300 -0.00797 0.00000 -0.01032 2.09966 A29 1.90772 -0.00139 -0.00171 0.00000 0.02471 1.93243 D1 -3.11735 0.00299 0.21418 0.00000 0.32631 -2.79105 D2 -1.02777 -0.00074 0.18357 0.00000 0.28460 -0.74317 D3 1.09693 0.00081 0.19438 0.00000 0.37958 1.47650 D4 -0.84730 -0.00410 -0.09972 0.00000 -0.16250 -1.00981 D5 2.38438 -0.00428 -0.11726 0.00000 -0.20125 2.18314 D6 3.06018 0.00219 0.12243 0.00000 0.17629 -3.04672 D7 -0.08742 0.00059 0.10774 0.00000 0.15290 0.06547 D8 -0.17151 0.00204 0.13880 0.00000 0.21067 0.03916 D9 2.96407 0.00043 0.12411 0.00000 0.18728 -3.13183 D10 -3.10791 0.00024 -0.08611 0.00000 -0.11688 3.05840 D11 0.01979 -0.00011 -0.07154 0.00000 -0.11823 -0.09845 D12 0.12120 -0.00149 -0.10434 0.00000 -0.14890 -0.02770 D13 -3.03429 -0.00183 -0.08977 0.00000 -0.15025 3.09864 D14 0.09464 -0.00052 -0.06958 0.00000 -0.12275 -0.02811 D15 -3.06062 -0.00157 -0.07748 0.00000 -0.12585 3.09672 D16 -3.04050 0.00111 -0.05438 0.00000 -0.09767 -3.13817 D17 0.08743 0.00007 -0.06228 0.00000 -0.10078 -0.01334 D18 -3.20050 0.00143 0.08456 0.00000 0.22761 -2.97289 D19 -0.06520 -0.00019 0.06955 0.00000 0.20161 0.13641 D20 0.03588 -0.00106 -0.03699 0.00000 -0.02531 0.01058 D21 -3.11416 -0.00132 -0.03515 0.00000 -0.04810 3.12093 D22 -3.09226 -0.00004 -0.02931 0.00000 -0.02277 -3.11503 D23 0.04088 -0.00030 -0.02747 0.00000 -0.04556 -0.00467 D24 -0.08740 0.00127 0.07235 0.00000 0.08918 0.00177 D25 3.10141 0.00005 0.03468 0.00000 0.05447 -3.12730 D26 3.06278 0.00150 0.07034 0.00000 0.11112 -3.10929 D27 -0.03159 0.00027 0.03267 0.00000 0.07641 0.04482 D28 -0.14005 0.00823 0.14996 0.00000 0.19108 0.05103 D29 -3.09779 -0.00660 -0.03400 0.00000 -0.00905 -3.10683 D30 2.99281 0.00801 0.15205 0.00000 0.17069 -3.11969 D31 0.03507 -0.00682 -0.03190 0.00000 -0.02944 0.00563 D32 0.00946 -0.00092 -0.00246 0.00000 -0.00269 0.00677 D33 -3.11754 -0.00057 -0.01775 0.00000 -0.00247 -3.12001 D34 3.10451 0.00016 0.03451 0.00000 0.03129 3.13579 D35 -0.02249 0.00051 0.01921 0.00000 0.03150 0.00901 Item Value Threshold Converged? Maximum Force 0.061251 0.000450 NO RMS Force 0.016626 0.000300 NO Maximum Displacement 0.410584 0.001800 NO RMS Displacement 0.114970 0.001200 NO Predicted change in Energy=-5.448253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036255 0.249358 0.145073 2 8 0 -0.033832 -0.524286 1.321205 3 6 0 1.154443 -0.260501 2.236787 4 6 0 2.505543 -0.493838 1.691420 5 6 0 3.536412 -0.359212 2.568907 6 6 0 3.245715 0.026405 3.922793 7 6 0 2.019546 0.250692 4.378168 8 6 0 0.898346 0.094209 3.448399 9 1 0 -0.107524 0.291174 3.791677 10 1 0 1.857889 0.551898 5.404519 11 6 0 4.370201 0.152971 4.909465 12 8 0 5.542089 0.001619 4.645617 13 1 0 4.059130 0.420020 5.937869 14 1 0 4.564202 -0.543759 2.298288 15 8 0 2.624738 -0.839004 0.443431 16 1 0 3.531134 -1.106656 0.248280 17 1 0 -1.012029 0.254601 -0.225950 18 1 0 0.350944 1.352420 0.207342 19 1 0 0.737065 -0.383170 -0.604027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409512 0.000000 3 C 2.426019 1.523112 0.000000 4 C 3.006811 2.566401 1.475582 0.000000 5 C 4.300747 3.785585 2.407036 1.360440 0.000000 6 C 4.962006 4.222197 2.701546 2.407807 1.437433 7 C 4.674669 3.763240 2.365424 2.830041 2.438502 8 C 3.417489 2.403423 1.288180 2.452724 2.817532 9 H 3.649677 2.602621 2.077159 3.443174 3.898261 10 H 5.574195 4.627119 3.345049 3.911537 3.418809 11 C 6.441414 5.720996 4.201817 3.775066 2.536878 12 O 7.115510 6.513002 5.012246 4.265369 2.909582 13 H 7.054724 6.241605 4.753769 4.613144 3.497191 14 H 5.076187 4.700744 3.422057 2.146825 1.078724 15 O 2.823791 2.817363 2.390096 1.300317 2.361990 16 H 3.750148 3.768197 3.212289 1.873509 2.438034 17 H 1.112019 1.989278 3.320243 4.075511 5.373668 18 H 1.148762 2.216026 2.713996 3.202102 4.319014 19 H 1.205146 2.078633 2.873931 2.899800 4.231362 6 7 8 9 10 6 C 0.000000 7 C 1.327088 0.000000 8 C 2.395786 1.464939 0.000000 9 H 3.366231 2.206816 1.080930 0.000000 10 H 2.097073 1.081783 2.226344 2.555794 0.000000 11 C 1.501336 2.411930 3.767220 4.617204 2.591512 12 O 2.407576 3.541452 4.796484 5.721118 3.801588 13 H 2.208418 2.573178 4.036604 4.688683 2.268770 14 H 2.168527 3.381172 3.894645 4.975174 4.263011 15 O 3.638751 4.127451 3.589032 4.466913 5.209133 16 H 3.855819 4.602528 4.314442 5.267773 5.668982 17 H 5.949162 5.512564 4.144406 4.118349 6.326690 18 H 4.893117 4.625346 3.519544 3.766151 5.470134 19 H 5.191645 5.183513 4.083633 4.526620 6.183302 11 12 13 14 15 11 C 0.000000 12 O 1.210721 0.000000 13 H 1.107111 2.011006 0.000000 14 H 2.709486 2.600703 3.798752 0.000000 15 O 4.896542 5.184203 5.816483 2.699850 0.000000 16 H 4.900749 4.960725 5.914469 2.363603 0.965026 17 H 7.439841 8.170229 7.983526 6.172805 3.856180 18 H 6.301037 6.962108 6.889046 5.071400 3.166736 19 H 6.624630 7.127067 7.380897 4.805851 2.206414 16 17 18 19 16 H 0.000000 17 H 4.766367 0.000000 18 H 4.020242 1.802955 0.000000 19 H 3.009432 1.899743 1.954401 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 3.327035 -0.038216 0.586039 2 8 0 2.596706 0.641607 -0.409544 3 6 0 1.095302 0.521240 -0.183341 4 6 0 0.516773 -0.835032 -0.127002 5 6 0 -0.839060 -0.903963 -0.038907 6 6 0 -1.590442 0.319646 0.027588 7 6 0 -1.038500 1.526111 -0.003466 8 6 0 0.419513 1.615729 -0.113972 9 1 0 0.892722 2.587551 -0.120791 10 1 0 -1.650638 2.415554 0.063125 11 6 0 -3.088939 0.260095 0.098083 12 8 0 -3.738621 -0.759979 0.154705 13 1 0 -3.593713 1.245341 0.111848 14 1 0 -1.379104 -1.837743 -0.031727 15 8 0 1.315573 -1.858643 -0.197456 16 1 0 0.814105 -2.676527 -0.301714 17 1 0 4.336507 0.424868 0.530320 18 1 0 3.005096 0.046106 1.685538 19 1 0 3.375672 -1.182694 0.211628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6314101 0.6752337 0.5513166 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2523313632 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= 345 RedAO= T EigKep= 1.72D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000335 0.001471 -0.000419 Ang= -0.18 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999942 0.009329 -0.001439 0.005169 Ang= 1.23 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) = -535.436975893 A.U. after 15 cycles NFock= 15 Conv=0.16D-08 -V/T= 2.0039 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 0.009610664 -0.014590456 -0.051848650 2 8 0.053980893 0.023570519 0.052498727 3 6 -0.015800081 -0.039014753 -0.127520795 4 6 -0.032521640 0.014559257 0.058152365 5 6 -0.004185236 0.007703322 0.023014567 6 6 0.059332573 -0.011097916 -0.008633838 7 6 -0.063468487 0.003349136 -0.013134163 8 6 0.012363000 0.026953727 0.098271905 9 1 -0.001509516 -0.002415474 -0.002344928 10 1 -0.002772851 -0.000278007 0.000424493 11 6 0.000472082 0.000613121 -0.012083451 12 8 -0.002535083 -0.000880656 0.000500514 13 1 -0.001713610 -0.000190227 0.000715276 14 1 0.003674843 -0.000058336 -0.001787374 15 8 0.005855346 -0.017158140 -0.045107440 16 1 0.000609635 0.001038551 -0.000665147 17 1 0.013074554 -0.000274749 -0.001403952 18 1 -0.001773279 -0.031355045 0.007308143 19 1 -0.032693808 0.039526128 0.023643748 ------------------------------------------------------------------- Cartesian Forces: Max 0.127520795 RMS 0.031882756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078234530 RMS 0.016663397 Search for a local minimum. Step number 30 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 30 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99585. Iteration 1 RMS(Cart)= 0.07154451 RMS(Int)= 0.01440880 Iteration 2 RMS(Cart)= 0.02311752 RMS(Int)= 0.00014648 Iteration 3 RMS(Cart)= 0.00017696 RMS(Int)= 0.00000477 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66359 0.01435 0.05109 0.00000 0.05109 2.71468 R2 2.10141 -0.01186 -0.04514 0.00000 -0.04514 2.05627 R3 2.17084 -0.03020 -0.10496 0.00000 -0.10496 2.06588 R4 2.27740 -0.05445 -0.22084 0.00000 -0.22084 2.05656 R5 2.87827 -0.05400 -0.30590 0.00000 -0.30590 2.57237 R6 2.78845 -0.02347 -0.12005 0.00000 -0.12005 2.66840 R7 2.43431 0.07823 0.19732 0.00000 0.19733 2.63163 R8 2.57086 0.01406 0.04288 0.00000 0.04287 2.61373 R9 2.45724 0.04880 0.12876 0.00000 0.12876 2.58600 R10 2.71635 -0.01393 -0.07498 0.00000 -0.07499 2.64137 R11 2.03849 0.00396 0.01296 0.00000 0.01296 2.05145 R12 2.50783 0.04590 0.12672 0.00000 0.12672 2.63456 R13 2.83711 -0.01001 -0.05408 0.00000 -0.05408 2.78304 R14 2.76833 -0.02968 -0.14730 0.00000 -0.14729 2.62104 R15 2.04427 0.00074 0.00437 0.00000 0.00437 2.04865 R16 2.04266 0.00022 0.00320 0.00000 0.00320 2.04586 R17 2.28793 -0.00245 0.00253 0.00000 0.00253 2.29046 R18 2.09214 0.00110 0.00487 0.00000 0.00487 2.09701 R19 1.82364 0.00042 -0.00115 0.00000 -0.00115 1.82248 A1 1.80711 0.00925 0.03196 0.00000 0.03196 1.83907 A2 2.08913 -0.02360 -0.16469 0.00000 -0.16470 1.92443 A3 1.83330 0.02626 0.11377 0.00000 0.11377 1.94707 A4 1.84605 0.00410 0.06361 0.00000 0.06361 1.90966 A5 1.92119 -0.00757 0.00322 0.00000 0.00324 1.92443 A6 1.95883 -0.00778 -0.04117 0.00000 -0.04117 1.91766 A7 1.94738 0.02755 0.12357 0.00000 0.12357 2.07095 A8 2.05419 0.01755 0.09957 0.00000 0.09957 2.15376 A9 2.04652 -0.00444 0.00190 0.00000 0.00190 2.04843 A10 2.18121 -0.01316 -0.10243 0.00000 -0.10243 2.07877 A11 2.02615 0.00648 0.06226 0.00000 0.06225 2.08840 A12 2.07217 -0.00067 -0.01347 0.00000 -0.01346 2.05871 A13 2.18445 -0.00581 -0.04857 0.00000 -0.04856 2.13588 A14 2.07239 0.01051 0.03624 0.00000 0.03623 2.10862 A15 2.14507 -0.00589 -0.04011 0.00000 -0.04011 2.10496 A16 2.06561 -0.00462 0.00380 0.00000 0.00380 2.06941 A17 2.15963 -0.00813 -0.07306 0.00000 -0.07306 2.08657 A18 2.08305 -0.00248 0.01799 0.00000 0.01799 2.10104 A19 2.04011 0.01062 0.05545 0.00000 0.05545 2.09556 A20 2.06158 0.00282 0.03031 0.00000 0.03032 2.09190 A21 2.10678 0.00131 -0.01373 0.00000 -0.01373 2.09305 A22 2.11476 -0.00413 -0.01656 0.00000 -0.01656 2.09820 A23 2.06487 0.00153 0.04678 0.00000 0.04679 2.11166 A24 2.13397 -0.00402 -0.08158 0.00000 -0.08159 2.05239 A25 2.08425 0.00249 0.03490 0.00000 0.03489 2.11914 A26 2.17877 0.00055 0.00290 0.00000 0.00290 2.18167 A27 2.00464 -0.00175 -0.00513 0.00000 -0.00513 1.99951 A28 2.09966 0.00123 0.00234 0.00000 0.00234 2.10200 A29 1.93243 0.00053 -0.02631 0.00000 -0.02631 1.90612 D1 -2.79105 0.00311 -0.11155 0.00000 -0.11156 -2.90261 D2 -0.74317 0.00210 -0.10051 0.00000 -0.10051 -0.84369 D3 1.47650 -0.00269 -0.18433 0.00000 -0.18431 1.29219 D4 -1.00981 -0.00729 0.06247 0.00000 0.06247 -0.94734 D5 2.18314 -0.00572 0.08357 0.00000 0.08357 2.26671 D6 -3.04672 -0.00097 -0.05357 0.00000 -0.05357 -3.10029 D7 0.06547 -0.00117 -0.04492 0.00000 -0.04492 0.02055 D8 0.03916 -0.00230 -0.07149 0.00000 -0.07150 -0.03234 D9 -3.13183 -0.00249 -0.06284 0.00000 -0.06285 3.08850 D10 3.05840 0.00089 0.03059 0.00000 0.03059 3.08899 D11 -0.09845 0.00103 0.04646 0.00000 0.04646 -0.05199 D12 -0.02770 0.00158 0.04431 0.00000 0.04432 0.01662 D13 3.09864 0.00171 0.06018 0.00000 0.06019 -3.12436 D14 -0.02811 0.00100 0.05291 0.00000 0.05290 0.02479 D15 3.09672 0.00083 0.04813 0.00000 0.04812 -3.13835 D16 -3.13817 0.00109 0.04308 0.00000 0.04307 -3.09510 D17 -0.01334 0.00092 0.03830 0.00000 0.03829 0.02495 D18 -2.97289 -0.00110 -0.14241 0.00000 -0.14241 -3.11530 D19 0.13641 -0.00108 -0.13147 0.00000 -0.13147 0.00494 D20 0.01058 -0.00030 -0.01165 0.00000 -0.01166 -0.00108 D21 3.12093 0.00025 0.01288 0.00000 0.01288 3.13381 D22 -3.11503 -0.00011 -0.00653 0.00000 -0.00654 -3.12156 D23 -0.00467 0.00044 0.01800 0.00000 0.01800 0.01332 D24 0.00177 -0.00048 -0.01672 0.00000 -0.01672 -0.01495 D25 -3.12730 -0.00053 -0.01969 0.00000 -0.01969 3.13619 D26 -3.10929 -0.00082 -0.04057 0.00000 -0.04057 3.13333 D27 0.04482 -0.00086 -0.04354 0.00000 -0.04354 0.00128 D28 0.05103 -0.00118 -0.04087 0.00000 -0.04087 0.01016 D29 -3.10683 0.00036 -0.02487 0.00000 -0.02487 -3.13170 D30 -3.11969 -0.00098 -0.01848 0.00000 -0.01848 -3.13817 D31 0.00563 0.00057 -0.00247 0.00000 -0.00247 0.00316 D32 0.00677 -0.00020 0.00022 0.00000 0.00023 0.00700 D33 -3.12001 -0.00027 -0.01522 0.00000 -0.01522 -3.13523 D34 3.13579 -0.00011 0.00323 0.00000 0.00323 3.13902 D35 0.00901 -0.00018 -0.01222 0.00000 -0.01222 -0.00321 Item Value Threshold Converged? Maximum Force 0.078235 0.000450 NO RMS Force 0.016663 0.000300 NO Maximum Displacement 0.278968 0.001800 NO RMS Displacement 0.068617 0.001200 NO Predicted change in Energy=-1.389690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021393 0.245209 0.089927 2 8 0 0.052477 -0.418365 1.363649 3 6 0 1.144065 -0.252282 2.159779 4 6 0 2.464705 -0.510913 1.732088 5 6 0 3.513521 -0.362664 2.621497 6 6 0 3.280143 0.011799 3.947778 7 6 0 1.973843 0.239717 4.378221 8 6 0 0.920249 0.110981 3.485404 9 1 0 -0.103216 0.287656 3.790986 10 1 0 1.785513 0.525511 5.406872 11 6 0 4.403236 0.157353 4.889257 12 8 0 5.570311 -0.015014 4.611201 13 1 0 4.107616 0.448268 5.918522 14 1 0 4.535090 -0.554476 2.308307 15 8 0 2.651234 -0.927492 0.441997 16 1 0 3.590381 -1.088577 0.293160 17 1 0 -1.011440 0.177032 -0.245686 18 1 0 0.297769 1.296745 0.204016 19 1 0 0.683380 -0.235547 -0.627711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436545 0.000000 3 C 2.406694 1.361238 0.000000 4 C 3.039438 2.441957 1.412055 0.000000 5 C 4.355837 3.682949 2.416545 1.383128 0.000000 6 C 5.055388 4.156993 2.798126 2.418150 1.397751 7 C 4.711853 3.634882 2.419107 2.793995 2.412374 8 C 3.515000 2.352675 1.392600 2.417894 2.774119 9 H 3.703399 2.532720 2.123224 3.386885 3.856346 10 H 5.608974 4.499107 3.400004 3.878081 3.396053 11 C 6.499372 5.629429 4.270837 3.764598 2.490932 12 O 7.162411 6.415277 5.065316 4.263801 2.882736 13 H 7.121164 6.159714 4.837516 4.598414 3.446872 14 H 5.092560 4.583091 3.407702 2.149516 1.085580 15 O 2.900904 2.803960 2.382906 1.368454 2.410973 16 H 3.815490 3.756580 3.188749 1.916079 2.440084 17 H 1.088130 2.019003 3.258339 4.058132 5.383984 18 H 1.093219 2.084830 2.634523 3.209087 4.351886 19 H 1.088282 2.096897 2.825352 2.969444 4.310825 6 7 8 9 10 6 C 0.000000 7 C 1.394147 0.000000 8 C 2.406809 1.386995 0.000000 9 H 3.398205 2.159009 1.082624 0.000000 10 H 2.150993 1.084098 2.147686 2.496990 0.000000 11 C 1.472720 2.483926 3.755549 4.640182 2.693685 12 O 2.384474 3.612997 4.786060 5.740494 3.905119 13 H 2.181524 2.639888 4.024070 4.720521 2.379058 14 H 2.140894 3.387517 3.859465 4.941802 4.281081 15 O 3.683517 4.161141 3.651994 4.503255 5.245061 16 H 3.829270 4.589693 4.331163 5.269864 5.657992 17 H 6.002510 5.504213 4.202002 4.139061 6.316311 18 H 4.955946 4.620662 3.544154 3.747720 5.466067 19 H 5.266827 5.191390 4.134478 4.518557 6.181432 11 12 13 14 15 11 C 0.000000 12 O 1.212060 0.000000 13 H 1.109689 2.015736 0.000000 14 H 2.680558 2.581865 3.771191 0.000000 15 O 4.901481 5.170676 5.831474 2.677903 0.000000 16 H 4.830857 4.870127 5.854410 2.288789 0.964416 17 H 7.462355 8.182034 8.017217 6.149957 3.886909 18 H 6.332816 6.995977 6.920291 5.080349 3.246947 19 H 6.665481 7.167771 7.419310 4.853616 2.344251 16 17 18 19 16 H 0.000000 17 H 4.803007 0.000000 18 H 4.066817 1.780454 0.000000 19 H 3.166437 1.785659 1.785604 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 3.386722 -0.058012 0.572922 2 8 0 2.507103 0.631570 -0.329524 3 6 0 1.163281 0.477807 -0.176331 4 6 0 0.523298 -0.780528 -0.146077 5 6 0 -0.853894 -0.845421 -0.035747 6 6 0 -1.623723 0.320052 0.016635 7 6 0 -0.994659 1.562835 -0.041822 8 6 0 0.387513 1.633517 -0.133261 9 1 0 0.902457 2.584949 -0.174305 10 1 0 -1.586278 2.470593 -0.006742 11 6 0 -3.090306 0.239748 0.124288 12 8 0 -3.727652 -0.789447 0.184587 13 1 0 -3.605548 1.222266 0.148643 14 1 0 -1.361555 -1.804585 -0.008037 15 8 0 1.303375 -1.899725 -0.253520 16 1 0 0.739381 -2.681953 -0.242237 17 1 0 4.364239 0.397211 0.427113 18 1 0 3.064940 0.095335 1.606396 19 1 0 3.430368 -1.122986 0.353185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6119503 0.6771206 0.5508969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3842509047 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 0.000006 -0.000002 Ang= -0.00 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000331 -0.001465 0.000417 Ang= 0.18 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) = -535.482119995 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0038 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 0.000097024 0.000140778 0.000168577 2 8 0.000173664 -0.000048968 0.000068107 3 6 -0.000072270 -0.000019082 -0.000015822 4 6 -0.000036964 0.000001215 -0.000067113 5 6 -0.000035684 -0.000037621 0.000032857 6 6 0.000032462 0.000063716 -0.000014327 7 6 -0.000034827 -0.000030950 0.000002550 8 6 -0.000034290 -0.000002629 0.000036512 9 1 0.000012809 0.000004944 0.000035355 10 1 -0.000023505 0.000009099 -0.000004987 11 6 0.000033872 0.000054336 -0.000031077 12 8 -0.000021927 -0.000029076 0.000003974 13 1 -0.000009654 -0.000013500 0.000003532 14 1 0.000012589 -0.000007365 0.000014834 15 8 -0.000110341 0.000002454 -0.000057483 16 1 -0.000000824 0.000008518 -0.000030782 17 1 0.000056532 -0.000069606 -0.000082293 18 1 -0.000010098 0.000016811 -0.000060419 19 1 -0.000028570 -0.000043074 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173664 RMS 0.000054224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385176 RMS 0.000085658 Search for a local minimum. Step number 31 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00315 0.00010 0.00168 0.00825 0.01017 Eigenvalues --- 0.01916 0.02069 0.02182 0.02209 0.02228 Eigenvalues --- 0.02230 0.02514 0.02849 0.03948 0.06837 Eigenvalues --- 0.09797 0.12001 0.14481 0.15680 0.15986 Eigenvalues --- 0.15999 0.16028 0.16366 0.19733 0.19994 Eigenvalues --- 0.22011 0.22350 0.22574 0.23426 0.24729 Eigenvalues --- 0.24995 0.27291 0.32615 0.33637 0.34851 Eigenvalues --- 0.35183 0.35317 0.35503 0.35670 0.36283 Eigenvalues --- 0.38866 0.40995 0.43954 0.45116 0.46686 Eigenvalues --- 0.48511 0.49870 0.50696 0.54823 0.60768 Eigenvalues --- 0.98424 RFO step: Lambda=-3.15477747D-03 EMin=-3.15467913D-03 I= 1 Eig= -3.15D-03 Dot1= -1.06D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.06D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.30D-05. Quartic linear search produced a step of -0.02989. Iteration 1 RMS(Cart)= 0.15644017 RMS(Int)= 0.00626884 Iteration 2 RMS(Cart)= 0.00975052 RMS(Int)= 0.00092479 Iteration 3 RMS(Cart)= 0.00003657 RMS(Int)= 0.00092440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71468 -0.00000 0.00001 -0.02066 -0.02066 2.69402 R2 2.05627 -0.00002 -0.00001 0.00115 0.00115 2.05742 R3 2.06588 0.00001 -0.00001 -0.01019 -0.01021 2.05568 R4 2.05656 0.00000 -0.00003 -0.01328 -0.01331 2.04325 R5 2.57237 -0.00029 -0.00004 -0.02292 -0.02296 2.54941 R6 2.66840 -0.00016 -0.00001 -0.00514 -0.00622 2.66218 R7 2.63163 0.00002 0.00002 -0.00603 -0.00642 2.62522 R8 2.61373 0.00000 0.00001 -0.00397 -0.00460 2.60913 R9 2.58600 0.00006 0.00002 0.00296 0.00297 2.58898 R10 2.64137 0.00003 -0.00001 0.00071 0.00111 2.64248 R11 2.05145 0.00001 0.00000 -0.00105 -0.00104 2.05041 R12 2.63456 0.00007 0.00002 -0.00478 -0.00370 2.63085 R13 2.78304 -0.00001 -0.00001 -0.00233 -0.00233 2.78070 R14 2.62104 -0.00003 -0.00002 -0.00419 -0.00358 2.61746 R15 2.04865 0.00000 0.00000 0.00002 0.00002 2.04866 R16 2.04586 -0.00000 0.00000 -0.00011 -0.00011 2.04575 R17 2.29046 -0.00002 0.00000 0.00173 0.00173 2.29219 R18 2.09701 0.00000 0.00000 -0.00012 -0.00012 2.09689 R19 1.82248 0.00000 -0.00000 -0.00160 -0.00160 1.82088 A1 1.83907 0.00005 0.00000 0.01255 0.01252 1.85159 A2 1.92443 0.00013 -0.00002 0.00860 0.00851 1.93294 A3 1.94707 -0.00009 0.00001 0.00390 0.00388 1.95095 A4 1.90966 0.00001 0.00001 -0.00447 -0.00453 1.90513 A5 1.92443 -0.00010 -0.00000 -0.02436 -0.02437 1.90006 A6 1.91766 -0.00000 -0.00000 0.00365 0.00358 1.92124 A7 2.07095 -0.00032 0.00002 0.01511 0.01513 2.08608 A8 2.15376 -0.00039 0.00001 -0.00586 -0.00446 2.14930 A9 2.04843 0.00025 0.00000 0.00835 0.00973 2.05816 A10 2.07877 0.00014 -0.00001 0.00130 -0.00309 2.07568 A11 2.08840 -0.00004 0.00001 0.00140 -0.00266 2.08574 A12 2.05871 -0.00016 -0.00000 -0.00508 -0.00305 2.05566 A13 2.13588 0.00020 -0.00001 0.00372 0.00575 2.14163 A14 2.10862 -0.00002 0.00000 0.00115 -0.00148 2.10714 A15 2.10496 0.00003 -0.00001 -0.00209 -0.00087 2.10409 A16 2.06941 -0.00001 0.00000 0.00132 0.00254 2.07195 A17 2.08657 0.00002 -0.00001 -0.00122 -0.00261 2.08395 A18 2.10104 -0.00003 0.00000 0.00380 0.00365 2.10469 A19 2.09556 0.00001 0.00001 -0.00294 -0.00306 2.09250 A20 2.09190 -0.00001 0.00000 -0.00006 -0.00068 2.09123 A21 2.09305 0.00003 -0.00000 -0.00531 -0.00501 2.08803 A22 2.09820 -0.00002 -0.00000 0.00543 0.00572 2.10392 A23 2.11166 -0.00008 0.00001 0.00256 0.00046 2.11211 A24 2.05239 0.00008 -0.00001 -0.00108 -0.00003 2.05235 A25 2.11914 0.00000 0.00000 -0.00148 -0.00042 2.11872 A26 2.18167 -0.00001 0.00000 -0.00168 -0.00191 2.17976 A27 1.99951 -0.00001 -0.00000 0.00491 0.00467 2.00419 A28 2.10200 0.00001 0.00000 -0.00324 -0.00347 2.09853 A29 1.90612 0.00005 -0.00000 0.00061 0.00061 1.90673 D1 -2.90261 -0.00013 -0.00001 0.13833 0.13826 -2.76434 D2 -0.84369 -0.00002 -0.00001 0.14449 0.14449 -0.69919 D3 1.29219 0.00001 -0.00002 0.15787 0.15788 1.45007 D4 -0.94734 0.00008 0.00001 0.09230 0.09224 -0.85510 D5 2.26671 0.00005 0.00001 0.03070 0.03078 2.29749 D6 -3.10029 -0.00003 -0.00001 0.13479 0.13492 -2.96537 D7 0.02055 -0.00001 -0.00001 0.13714 0.13733 0.15788 D8 -0.03234 0.00000 -0.00001 0.19767 0.19746 0.16512 D9 3.08850 0.00002 -0.00001 0.20002 0.19987 -2.99482 D10 3.08899 0.00001 0.00000 -0.06269 -0.06243 3.02656 D11 -0.05199 0.00001 0.00001 -0.06387 -0.06371 -0.11570 D12 0.01662 0.00001 0.00001 -0.12121 -0.12113 -0.10451 D13 -3.12436 0.00000 0.00001 -0.12240 -0.12241 3.03641 D14 0.02479 -0.00002 0.00001 -0.14960 -0.14943 -0.12464 D15 -3.13835 -0.00000 0.00001 -0.12836 -0.12833 3.01651 D16 -3.09510 -0.00004 0.00001 -0.15196 -0.15184 3.03624 D17 0.02495 -0.00002 0.00000 -0.13071 -0.13075 -0.10580 D18 -3.11530 -0.00002 -0.00002 -0.04676 -0.04677 3.12112 D19 0.00494 -0.00001 -0.00002 -0.04437 -0.04439 -0.03945 D20 -0.00108 0.00003 -0.00000 0.02214 0.02207 0.02099 D21 3.13381 0.00001 0.00000 -0.03976 -0.03991 3.09389 D22 -3.12156 0.00001 -0.00000 0.00136 0.00140 -3.12017 D23 0.01332 -0.00001 0.00000 -0.06053 -0.06059 -0.04726 D24 -0.01495 -0.00001 -0.00000 0.05651 0.05644 0.04149 D25 3.13619 -0.00001 -0.00000 0.04905 0.04910 -3.09790 D26 3.13333 -0.00000 -0.00000 0.11817 0.11796 -3.03190 D27 0.00128 0.00001 -0.00001 0.11072 0.11061 0.11190 D28 0.01016 -0.00002 -0.00001 0.02482 0.02486 0.03502 D29 -3.13170 0.00002 -0.00000 -0.01552 -0.01547 3.13601 D30 -3.13817 -0.00004 -0.00000 -0.03738 -0.03743 3.10759 D31 0.00316 0.00001 -0.00000 -0.07772 -0.07776 -0.07460 D32 0.00700 -0.00000 -0.00000 -0.00552 -0.00552 0.00148 D33 -3.13523 0.00000 -0.00000 -0.00429 -0.00419 -3.13942 D34 3.13902 -0.00001 0.00000 0.00190 0.00182 3.14084 D35 -0.00321 -0.00000 -0.00000 0.00313 0.00316 -0.00005 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.684094 0.001800 NO RMS Displacement 0.156780 0.001200 NO Predicted change in Energy=-5.073646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010387 0.097107 0.090567 2 8 0 0.068059 -0.458353 1.402251 3 6 0 1.148995 -0.226485 2.175461 4 6 0 2.471555 -0.402619 1.723320 5 6 0 3.512587 -0.348278 2.628646 6 6 0 3.285602 0.024980 3.956995 7 6 0 1.989918 0.319953 4.372185 8 6 0 0.935968 0.193543 3.482399 9 1 0 -0.081145 0.417993 3.777441 10 1 0 1.815065 0.649056 5.390225 11 6 0 4.386313 0.024212 4.933573 12 8 0 5.539703 -0.251665 4.678823 13 1 0 4.100845 0.341880 5.957713 14 1 0 4.523671 -0.595255 2.322058 15 8 0 2.663151 -0.644912 0.388568 16 1 0 3.607035 -0.726570 0.212845 17 1 0 -1.043969 0.124175 -0.179526 18 1 0 0.406865 1.110073 0.083228 19 1 0 0.539663 -0.513893 -0.627506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425615 0.000000 3 C 2.397483 1.349089 0.000000 4 C 2.995490 2.425486 1.408765 0.000000 5 C 4.348059 3.657995 2.409725 1.380693 0.000000 6 C 5.067692 4.136775 2.793239 2.415537 1.398340 7 C 4.722336 3.622128 2.414817 2.787574 2.409353 8 C 3.517176 2.346327 1.389205 2.409937 2.767928 9 H 3.701943 2.536093 2.120126 3.377735 3.849910 10 H 5.625645 4.492473 3.397782 3.870813 3.391544 11 C 6.527538 5.599144 4.260312 3.762208 2.492957 12 O 7.193543 6.381028 5.054282 4.262782 2.884746 13 H 7.156478 6.136446 4.831344 4.597712 3.450371 14 H 5.082190 4.551622 3.397928 2.146340 1.085028 15 O 2.770659 2.792285 2.379230 1.370028 2.414017 16 H 3.691785 3.743124 3.184950 1.917236 2.447063 17 H 1.088737 2.019398 3.236977 4.032028 5.373197 18 H 1.087818 2.077155 2.591251 3.039915 4.272171 19 H 1.081241 2.084565 2.882797 3.044827 4.412282 6 7 8 9 10 6 C 0.000000 7 C 1.392188 0.000000 8 C 2.403005 1.385102 0.000000 9 H 3.394361 2.156997 1.082565 0.000000 10 H 2.146182 1.084107 2.149442 2.500015 0.000000 11 C 1.471486 2.478977 3.746926 4.631402 2.685196 12 O 2.382968 3.608565 4.777448 5.731916 3.897476 13 H 2.183557 2.640150 4.020650 4.716823 2.375119 14 H 2.142551 3.385340 3.852299 4.934484 4.277675 15 O 3.683730 4.153722 3.641148 4.488361 5.235472 16 H 3.832337 4.583709 4.321017 5.255382 5.648784 17 H 5.988809 5.473653 4.163492 4.083007 6.282651 18 H 4.946779 4.639558 3.560104 3.790031 5.509970 19 H 5.371053 5.272139 4.189135 4.545038 6.260366 11 12 13 14 15 11 C 0.000000 12 O 1.212977 0.000000 13 H 1.109626 2.014490 0.000000 14 H 2.687493 2.589346 3.778226 0.000000 15 O 4.906535 5.180297 5.835761 2.683726 0.000000 16 H 4.843162 4.889345 5.864209 2.303529 0.963568 17 H 7.459339 8.190821 8.011381 6.146065 3.828441 18 H 6.367177 7.022809 6.981775 4.986842 2.874723 19 H 6.783205 7.295635 7.535216 4.957708 2.357705 16 17 18 19 16 H 0.000000 17 H 4.744424 0.000000 18 H 3.692038 1.773683 0.000000 19 H 3.187506 1.765137 1.777652 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 3.415744 -0.080719 0.352702 2 8 0 2.464963 0.657753 -0.410875 3 6 0 1.147811 0.497430 -0.167055 4 6 0 0.530389 -0.765154 -0.070659 5 6 0 -0.847239 -0.846967 -0.028685 6 6 0 -1.629015 0.308311 0.068862 7 6 0 -1.007443 1.553685 0.098549 8 6 0 0.370098 1.638875 -0.018197 9 1 0 0.879921 2.593627 0.003620 10 1 0 -1.606954 2.449391 0.215104 11 6 0 -3.097884 0.222023 0.053125 12 8 0 -3.731669 -0.810489 -0.006458 13 1 0 -3.622841 1.195595 0.141710 14 1 0 -1.344135 -1.810588 -0.071272 15 8 0 1.338778 -1.870957 -0.044555 16 1 0 0.793742 -2.660913 0.041289 17 1 0 4.354118 0.466069 0.276376 18 1 0 3.115808 -0.130932 1.397148 19 1 0 3.558994 -1.077609 -0.040710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6891604 0.6785916 0.5499990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.0843898475 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= 345 RedAO= T EigKep= 1.60D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 -0.005088 -0.000632 -0.003218 Ang= -0.69 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.479289247 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0036 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 -0.006268395 0.002123412 -0.005220462 2 8 -0.007015809 -0.001010885 0.001672745 3 6 0.005110238 0.005858553 -0.001243240 4 6 0.002049530 -0.001541501 -0.001107325 5 6 0.001987917 0.003104600 -0.000137687 6 6 -0.000149242 -0.006647321 0.001662321 7 6 0.000325972 0.001091252 0.001355903 8 6 -0.002833967 -0.000858659 0.003242875 9 1 -0.000339039 -0.001680608 0.000589908 10 1 -0.000790058 -0.000727853 0.000117851 11 6 0.003295589 0.006819899 -0.002324913 12 8 -0.000926350 -0.001786449 0.000666775 13 1 -0.000826233 -0.001617540 0.000208952 14 1 0.000659778 0.001384572 -0.000301559 15 8 0.000958582 -0.004786554 0.001867277 16 1 0.000957940 -0.000459279 0.000147970 17 1 -0.001030776 0.000391756 0.001593201 18 1 0.001409647 0.002420369 -0.000430331 19 1 0.003424676 -0.002077764 -0.002360260 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015809 RMS 0.002702388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009998558 RMS 0.002485260 Search for a local minimum. Step number 32 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 32 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00153 0.00675 0.00949 0.01462 Eigenvalues --- 0.01876 0.02047 0.02186 0.02219 0.02235 Eigenvalues --- 0.02340 0.02709 0.02769 0.03858 0.08026 Eigenvalues --- 0.09643 0.12075 0.14671 0.15742 0.15972 Eigenvalues --- 0.16000 0.16029 0.16568 0.19176 0.20817 Eigenvalues --- 0.22001 0.22286 0.22507 0.23385 0.24729 Eigenvalues --- 0.25015 0.28111 0.32614 0.33200 0.34874 Eigenvalues --- 0.35273 0.35498 0.35646 0.35731 0.37606 Eigenvalues --- 0.40190 0.41116 0.43851 0.45143 0.46536 Eigenvalues --- 0.48603 0.50390 0.54624 0.57558 0.98383 Eigenvalues --- 1.27151 RFO step: Lambda=-2.75241276D-06 EMin= 1.22812892D-04 Quartic linear search produced a step of -0.99815. Iteration 1 RMS(Cart)= 0.14370862 RMS(Int)= 0.00418687 Iteration 2 RMS(Cart)= 0.00778559 RMS(Int)= 0.00005007 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00004911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69402 0.00712 0.02062 -0.00157 0.01904 2.71306 R2 2.05742 0.00061 -0.00115 0.00006 -0.00108 2.05633 R3 2.05568 0.00277 0.01019 0.00123 0.01141 2.06709 R4 2.04325 0.00442 0.01328 -0.00055 0.01273 2.05598 R5 2.54941 0.01000 0.02292 -0.00262 0.02030 2.56971 R6 2.66218 0.00605 0.00620 0.00024 0.00644 2.66862 R7 2.62522 0.00397 0.00640 0.00056 0.00693 2.63215 R8 2.60913 0.00192 0.00459 0.00003 0.00464 2.61377 R9 2.58898 -0.00077 -0.00297 0.00059 -0.00238 2.58660 R10 2.64248 0.00004 -0.00111 0.00007 -0.00100 2.64148 R11 2.05041 0.00038 0.00104 0.00014 0.00118 2.05158 R12 2.63085 0.00197 0.00369 0.00033 0.00404 2.63489 R13 2.78070 0.00019 0.00233 -0.00034 0.00199 2.78269 R14 2.61746 0.00164 0.00357 -0.00049 0.00307 2.62053 R15 2.04866 0.00002 -0.00002 0.00000 -0.00001 2.04865 R16 2.04575 0.00013 0.00011 -0.00013 -0.00002 2.04573 R17 2.29219 -0.00061 -0.00173 0.00003 -0.00170 2.29050 R18 2.09689 -0.00006 0.00012 0.00007 0.00019 2.09707 R19 1.82088 0.00095 0.00160 0.00016 0.00176 1.82264 A1 1.85159 -0.00189 -0.01249 -0.00001 -0.01248 1.83911 A2 1.93294 0.00047 -0.00850 0.00539 -0.00306 1.92988 A3 1.95095 -0.00032 -0.00387 0.00188 -0.00196 1.94899 A4 1.90513 0.00033 0.00453 -0.00062 0.00395 1.90908 A5 1.90006 0.00204 0.02433 -0.00581 0.01852 1.91858 A6 1.92124 -0.00060 -0.00358 -0.00106 -0.00460 1.91664 A7 2.08608 0.00689 -0.01510 0.00590 -0.00920 2.07688 A8 2.14930 0.00710 0.00446 0.00103 0.00559 2.15488 A9 2.05816 -0.00538 -0.00971 -0.00231 -0.01191 2.04624 A10 2.07568 -0.00175 0.00309 0.00129 0.00426 2.07994 A11 2.08574 0.00007 0.00266 -0.00100 0.00156 2.08730 A12 2.05566 0.00343 0.00304 0.00008 0.00317 2.05883 A13 2.14163 -0.00351 -0.00574 0.00088 -0.00482 2.13682 A14 2.10714 0.00086 0.00147 0.00046 0.00188 2.10903 A15 2.10409 -0.00024 0.00087 0.00072 0.00162 2.10571 A16 2.07195 -0.00062 -0.00254 -0.00118 -0.00369 2.06826 A17 2.08395 0.00032 0.00261 0.00002 0.00266 2.08661 A18 2.10469 -0.00096 -0.00365 -0.00075 -0.00428 2.10041 A19 2.09250 0.00068 0.00305 0.00044 0.00360 2.09611 A20 2.09123 0.00045 0.00067 0.00031 0.00086 2.09209 A21 2.08803 0.00049 0.00500 0.00090 0.00595 2.09398 A22 2.10392 -0.00094 -0.00571 -0.00121 -0.00688 2.09704 A23 2.11211 0.00049 -0.00046 -0.00065 -0.00126 2.11085 A24 2.05235 -0.00020 0.00003 0.00198 0.00209 2.05445 A25 2.11872 -0.00029 0.00042 -0.00133 -0.00084 2.11788 A26 2.17976 0.00058 0.00191 0.00009 0.00196 2.18172 A27 2.00419 -0.00075 -0.00466 -0.00020 -0.00490 1.99928 A28 2.09853 0.00030 0.00346 0.00022 0.00365 2.10218 A29 1.90673 -0.00047 -0.00061 0.00103 0.00042 1.90715 D1 -2.76434 0.00068 -0.13801 0.02479 -0.11319 -2.87754 D2 -0.69919 0.00022 -0.14423 0.02691 -0.11732 -0.81651 D3 1.45007 -0.00045 -0.15759 0.03078 -0.12683 1.32324 D4 -0.85510 -0.00226 -0.09207 0.03962 -0.05244 -0.90754 D5 2.29749 -0.00021 -0.03073 0.03794 0.00721 2.30470 D6 -2.96537 -0.00149 -0.13467 -0.00501 -0.13961 -3.10498 D7 0.15788 -0.00213 -0.13707 -0.00740 -0.14444 0.01344 D8 0.16512 -0.00357 -0.19710 -0.00333 -0.20044 -0.03532 D9 -2.99482 -0.00422 -0.19950 -0.00572 -0.20527 3.08309 D10 3.02656 0.00033 0.06231 0.00643 0.06880 3.09536 D11 -0.11570 0.00049 0.06360 0.00241 0.06606 -0.04964 D12 -0.10451 0.00222 0.12090 0.00482 0.12577 0.02126 D13 3.03641 0.00239 0.12219 0.00080 0.12303 -3.12375 D14 -0.12464 0.00247 0.14915 -0.00220 0.14690 0.02226 D15 3.01651 0.00182 0.12809 -0.00138 0.12665 -3.14003 D16 3.03624 0.00307 0.15156 0.00031 0.15187 -3.09508 D17 -0.10580 0.00243 0.13051 0.00114 0.13161 0.02582 D18 3.12112 0.00068 0.04668 -0.00892 0.03778 -3.12429 D19 -0.03945 0.00005 0.04431 -0.01141 0.03288 -0.00657 D20 0.02099 -0.00022 -0.02203 0.00641 -0.01567 0.00531 D21 3.09389 0.00057 0.03984 0.00145 0.04126 3.13515 D22 -3.12017 0.00042 -0.00139 0.00560 0.00415 -3.11602 D23 -0.04726 0.00120 0.06048 0.00064 0.06108 0.01382 D24 0.04149 -0.00106 -0.05633 -0.00484 -0.06119 -0.01970 D25 -3.09790 -0.00068 -0.04900 -0.00212 -0.05108 3.13421 D26 -3.03190 -0.00177 -0.11774 0.00013 -0.11766 3.13363 D27 0.11190 -0.00139 -0.11041 0.00285 -0.10755 0.00435 D28 0.03502 -0.00228 -0.02481 -0.00033 -0.02516 0.00986 D29 3.13601 0.00128 0.01544 0.00265 0.01808 -3.12910 D30 3.10759 -0.00151 0.03736 -0.00533 0.03205 3.13963 D31 -0.07460 0.00205 0.07761 -0.00235 0.07528 0.00067 D32 0.00148 0.00018 0.00551 -0.00080 0.00477 0.00625 D33 -3.13942 0.00000 0.00418 0.00337 0.00761 -3.13181 D34 3.14084 -0.00021 -0.00182 -0.00354 -0.00534 3.13550 D35 -0.00005 -0.00038 -0.00315 0.00063 -0.00250 -0.00255 Item Value Threshold Converged? Maximum Force 0.009999 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.634684 0.001800 NO RMS Displacement 0.144280 0.001200 NO Predicted change in Energy=-1.852821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028173 0.234141 0.082881 2 8 0 0.048080 -0.399109 1.371217 3 6 0 1.140770 -0.243294 2.165501 4 6 0 2.460601 -0.498946 1.733164 5 6 0 3.510450 -0.355478 2.622171 6 6 0 3.279302 0.013741 3.950372 7 6 0 1.973080 0.233940 4.385623 8 6 0 0.917869 0.108415 3.494680 9 1 0 -0.104628 0.282620 3.804641 10 1 0 1.785409 0.513854 5.416011 11 6 0 4.404447 0.155465 4.889695 12 8 0 5.570873 -0.016114 4.608361 13 1 0 4.110769 0.439746 5.921404 14 1 0 4.531920 -0.546144 2.307714 15 8 0 2.644220 -0.910418 0.440683 16 1 0 3.583928 -1.062430 0.285458 17 1 0 -1.011429 0.204316 -0.237185 18 1 0 0.354140 1.275355 0.161261 19 1 0 0.652295 -0.294720 -0.634387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435692 0.000000 3 C 2.408968 1.359831 0.000000 4 C 3.029448 2.441564 1.412171 0.000000 5 C 4.349931 3.681684 2.415887 1.383148 0.000000 6 C 5.057263 4.154911 2.797346 2.418498 1.397809 7 C 4.721891 3.632220 2.418560 2.794698 2.412608 8 C 3.528136 2.350151 1.392875 2.419060 2.774517 9 H 3.724444 2.531724 2.124707 3.388549 3.856707 10 H 5.622135 4.495796 3.399213 3.878790 3.396623 11 C 6.501033 5.627182 4.269874 3.764369 2.490373 12 O 7.159897 6.413037 5.064088 4.263060 2.881920 13 H 7.127286 6.157380 4.836759 4.598429 3.446404 14 H 5.083549 4.582954 3.407614 2.150046 1.085651 15 O 2.877801 2.804866 2.383362 1.368770 2.411888 16 H 3.790189 3.757805 3.189760 1.917089 2.442419 17 H 1.088165 2.018325 3.256566 4.053621 5.379282 18 H 1.093857 2.088419 2.634779 3.171151 4.321804 19 H 1.087978 2.097241 2.842644 2.986130 4.333349 6 7 8 9 10 6 C 0.000000 7 C 1.394326 0.000000 8 C 2.406862 1.386725 0.000000 9 H 3.397722 2.157958 1.082554 0.000000 10 H 2.151726 1.084100 2.146746 2.494439 0.000000 11 C 1.472537 2.484309 3.755596 4.639533 2.695332 12 O 2.384353 3.613344 4.786046 5.739906 3.906777 13 H 2.181234 2.640206 4.024099 4.719634 2.380801 14 H 2.140292 3.387314 3.859883 4.942187 4.281171 15 O 3.684470 4.162035 3.653109 4.505076 5.245951 16 H 3.831780 4.592032 4.333343 5.272500 5.660559 17 H 5.998527 5.502593 4.202167 4.143039 6.314804 18 H 4.950314 4.642279 3.576482 3.803973 5.499165 19 H 5.293045 5.217706 4.157192 4.539958 6.208467 11 12 13 14 15 11 C 0.000000 12 O 1.212080 0.000000 13 H 1.109724 2.015885 0.000000 14 H 2.678643 2.579405 3.769363 0.000000 15 O 4.901858 5.170553 5.831982 2.679909 0.000000 16 H 4.832754 4.871367 5.856448 2.292326 0.964497 17 H 7.457814 8.176467 8.013773 6.145602 3.881482 18 H 6.325917 6.975593 6.927463 5.037754 3.178072 19 H 6.693040 7.194195 7.448414 4.875517 2.345767 16 17 18 19 16 H 0.000000 17 H 4.795322 0.000000 18 H 3.989010 1.780635 0.000000 19 H 3.167012 1.781792 1.785241 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 3.388084 -0.073757 0.557928 2 8 0 2.503581 0.645945 -0.314364 3 6 0 1.160960 0.485472 -0.170292 4 6 0 0.525810 -0.775524 -0.143831 5 6 0 -0.851480 -0.844502 -0.037002 6 6 0 -1.625007 0.318445 0.018489 7 6 0 -1.000183 1.563516 -0.040994 8 6 0 0.381560 1.639196 -0.130802 9 1 0 0.891985 2.593085 -0.169344 10 1 0 -1.594009 2.469815 -0.005440 11 6 0 -3.091228 0.232321 0.124049 12 8 0 -3.724892 -0.799433 0.179652 13 1 0 -3.610134 1.212944 0.148594 14 1 0 -1.357361 -1.804803 -0.013643 15 8 0 1.310312 -1.891724 -0.254226 16 1 0 0.750688 -2.677083 -0.237284 17 1 0 4.357513 0.407953 0.447168 18 1 0 3.056874 0.011663 1.596931 19 1 0 3.461338 -1.122882 0.279243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6152061 0.6775063 0.5507183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4832442186 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= 345 RedAO= T EigKep= 1.64D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002493 -0.000002 -0.000825 Ang= -0.30 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.002821 0.000619 0.002406 Ang= 0.43 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) = -535.482110293 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0038 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 -0.000348162 0.000462481 -0.000831945 2 8 -0.000424839 -0.000078722 -0.000082796 3 6 0.000121352 0.000003629 -0.000206402 4 6 0.000102107 -0.000088816 0.000385804 5 6 0.000020217 0.000190344 -0.000106410 6 6 0.000030838 -0.000295977 0.000139680 7 6 0.000026932 0.000174646 -0.000097554 8 6 0.000331142 0.000165583 0.000066171 9 1 -0.000070582 -0.000066291 -0.000162075 10 1 0.000096124 -0.000028417 0.000027397 11 6 -0.000162886 -0.000222523 0.000073256 12 8 0.000088826 0.000093267 -0.000017137 13 1 0.000035130 0.000088927 -0.000019031 14 1 -0.000049052 0.000041199 -0.000077616 15 8 0.000097581 0.000050642 0.000004173 16 1 -0.000064423 0.000025734 0.000142657 17 1 -0.000173790 0.000132004 0.000235473 18 1 -0.000039968 -0.000542574 0.000312348 19 1 0.000383454 -0.000105136 0.000214007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831945 RMS 0.000217064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588297 RMS 0.000173813 Search for a local minimum. Step number 33 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 32 33 31 DE= 9.70D-06 DEPred=-1.85D-05 R=-5.24D-01 Trust test=-5.24D-01 RLast= 7.79D-02 DXMaxT set to 1.46D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88654. Iteration 1 RMS(Cart)= 0.02146004 RMS(Int)= 0.00044142 Iteration 2 RMS(Cart)= 0.00050078 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71306 0.00004 0.00143 0.00000 0.00143 2.71449 R2 2.05633 0.00009 -0.00006 0.00000 -0.00006 2.05628 R3 2.06709 -0.00051 -0.00107 0.00000 -0.00107 2.06602 R4 2.05598 0.00013 0.00051 0.00000 0.00051 2.05649 R5 2.56971 0.00059 0.00236 0.00000 0.00236 2.57207 R6 2.66862 0.00006 -0.00019 0.00000 -0.00019 2.66842 R7 2.63215 -0.00001 -0.00046 0.00000 -0.00046 2.63169 R8 2.61377 -0.00008 -0.00003 0.00000 -0.00003 2.61374 R9 2.58660 -0.00016 -0.00053 0.00000 -0.00053 2.58607 R10 2.64148 -0.00007 -0.00010 0.00000 -0.00010 2.64138 R11 2.05158 -0.00003 -0.00012 0.00000 -0.00012 2.05146 R12 2.63489 -0.00012 -0.00030 0.00000 -0.00030 2.63460 R13 2.78269 -0.00001 0.00031 0.00000 0.00031 2.78300 R14 2.62053 0.00010 0.00045 0.00000 0.00045 2.62098 R15 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R16 2.04573 0.00001 0.00012 0.00000 0.00012 2.04585 R17 2.29050 0.00008 -0.00003 0.00000 -0.00003 2.29047 R18 2.09707 -0.00000 -0.00006 0.00000 -0.00006 2.09701 R19 1.82264 -0.00009 -0.00014 0.00000 -0.00014 1.82250 A1 1.83911 -0.00001 -0.00003 0.00000 -0.00003 1.83908 A2 1.92988 -0.00057 -0.00483 0.00000 -0.00483 1.92505 A3 1.94899 -0.00030 -0.00170 0.00000 -0.00170 1.94729 A4 1.90908 0.00018 0.00052 0.00000 0.00052 1.90959 A5 1.91858 0.00053 0.00518 0.00000 0.00519 1.92377 A6 1.91664 0.00018 0.00090 0.00000 0.00090 1.91755 A7 2.07688 -0.00008 -0.00526 0.00000 -0.00526 2.07162 A8 2.15488 0.00048 -0.00099 0.00000 -0.00100 2.15389 A9 2.04624 -0.00010 0.00193 0.00000 0.00193 2.04818 A10 2.07994 -0.00038 -0.00103 0.00000 -0.00103 2.07890 A11 2.08730 0.00024 0.00098 0.00000 0.00098 2.08828 A12 2.05883 0.00007 -0.00011 0.00000 -0.00011 2.05872 A13 2.13682 -0.00030 -0.00083 0.00000 -0.00083 2.13599 A14 2.10903 0.00003 -0.00036 0.00000 -0.00036 2.10867 A15 2.10571 -0.00010 -0.00067 0.00000 -0.00067 2.10505 A16 2.06826 0.00006 0.00101 0.00000 0.00101 2.06928 A17 2.08661 -0.00012 -0.00004 0.00000 -0.00004 2.08657 A18 2.10041 0.00013 0.00056 0.00000 0.00056 2.10097 A19 2.09611 -0.00000 -0.00048 0.00000 -0.00048 2.09562 A20 2.09209 0.00003 -0.00017 0.00000 -0.00017 2.09193 A21 2.09398 -0.00012 -0.00083 0.00000 -0.00083 2.09315 A22 2.09704 0.00009 0.00102 0.00000 0.00102 2.09807 A23 2.11085 0.00019 0.00071 0.00000 0.00071 2.11157 A24 2.05445 -0.00029 -0.00183 0.00000 -0.00183 2.05262 A25 2.11788 0.00009 0.00112 0.00000 0.00112 2.11900 A26 2.18172 0.00002 -0.00004 0.00000 -0.00004 2.18168 A27 1.99928 0.00002 0.00020 0.00000 0.00020 1.99949 A28 2.10218 -0.00004 -0.00016 0.00000 -0.00016 2.10202 A29 1.90715 -0.00023 -0.00092 0.00000 -0.00092 1.90623 D1 -2.87754 0.00020 -0.02222 0.00000 -0.02222 -2.89976 D2 -0.81651 0.00012 -0.02409 0.00000 -0.02409 -0.84060 D3 1.32324 -0.00027 -0.02753 0.00000 -0.02753 1.29572 D4 -0.90754 -0.00008 -0.03528 0.00000 -0.03528 -0.94282 D5 2.30470 -0.00006 -0.03368 0.00000 -0.03368 2.27102 D6 -3.10498 0.00003 0.00416 0.00000 0.00416 -3.10082 D7 0.01344 0.00005 0.00630 0.00000 0.00630 0.01974 D8 -0.03532 0.00003 0.00264 0.00000 0.00264 -0.03268 D9 3.08309 0.00005 0.00479 0.00000 0.00479 3.08788 D10 3.09536 -0.00005 -0.00565 0.00000 -0.00565 3.08971 D11 -0.04964 0.00001 -0.00208 0.00000 -0.00208 -0.05172 D12 0.02126 -0.00007 -0.00412 0.00000 -0.00412 0.01714 D13 -3.12375 -0.00001 -0.00055 0.00000 -0.00055 -3.12429 D14 0.02226 0.00007 0.00224 0.00000 0.00224 0.02450 D15 -3.14003 0.00003 0.00149 0.00000 0.00149 -3.13854 D16 -3.09508 0.00004 -0.00002 0.00000 -0.00002 -3.09510 D17 0.02582 -0.00000 -0.00077 0.00000 -0.00077 0.02505 D18 -3.12429 0.00000 0.00797 0.00000 0.00797 -3.11632 D19 -0.00657 0.00003 0.01020 0.00000 0.01020 0.00363 D20 0.00531 -0.00012 -0.00567 0.00000 -0.00567 -0.00036 D21 3.13515 -0.00005 -0.00119 0.00000 -0.00119 3.13396 D22 -3.11602 -0.00007 -0.00492 0.00000 -0.00492 -3.12094 D23 0.01382 -0.00000 -0.00044 0.00000 -0.00044 0.01338 D24 -0.01970 0.00008 0.00421 0.00000 0.00421 -0.01548 D25 3.13421 0.00004 0.00176 0.00000 0.00176 3.13597 D26 3.13363 0.00001 -0.00026 0.00000 -0.00026 3.13336 D27 0.00435 -0.00004 -0.00272 0.00000 -0.00272 0.00163 D28 0.00986 0.00006 0.00026 0.00000 0.00026 0.01013 D29 -3.12910 -0.00012 -0.00231 0.00000 -0.00231 -3.13140 D30 3.13963 0.00013 0.00477 0.00000 0.00477 -3.13878 D31 0.00067 -0.00005 0.00220 0.00000 0.00220 0.00287 D32 0.00625 0.00001 0.00067 0.00000 0.00067 0.00692 D33 -3.13181 -0.00005 -0.00303 0.00000 -0.00303 -3.13484 D34 3.13550 0.00005 0.00312 0.00000 0.00312 3.13862 D35 -0.00255 -0.00001 -0.00058 0.00000 -0.00058 -0.00314 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.098526 0.001800 NO RMS Displacement 0.021556 0.001200 NO Predicted change in Energy=-2.958438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022260 0.244043 0.089055 2 8 0 0.051852 -0.415865 1.364606 3 6 0 1.143617 -0.251077 2.160489 4 6 0 2.464093 -0.509808 1.732310 5 6 0 3.513075 -0.362199 2.621635 6 6 0 3.280062 0.012001 3.948061 7 6 0 1.973834 0.239479 4.379019 8 6 0 0.920013 0.111206 3.486451 9 1 0 -0.103293 0.287936 3.792505 10 1 0 1.785664 0.524864 5.407813 11 6 0 4.403436 0.157012 4.889256 12 8 0 5.570389 -0.015632 4.610852 13 1 0 4.108123 0.447462 5.918744 14 1 0 4.534578 -0.554216 2.308329 15 8 0 2.650169 -0.926120 0.442029 16 1 0 3.589342 -1.086457 0.292488 17 1 0 -1.011458 0.180367 -0.244724 18 1 0 0.304575 1.294529 0.198886 19 1 0 0.679936 -0.242582 -0.628539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436448 0.000000 3 C 2.406953 1.361079 0.000000 4 C 3.038277 2.441912 1.412068 0.000000 5 C 4.355143 3.682806 2.416471 1.383130 0.000000 6 C 5.055595 4.156759 2.798039 2.418190 1.397758 7 C 4.713009 3.634581 2.419046 2.794075 2.412401 8 C 3.516519 2.352389 1.392631 2.418027 2.774164 9 H 3.705837 2.532607 2.123392 3.387074 3.856388 10 H 5.610494 4.498733 3.399915 3.878161 3.396118 11 C 6.499554 5.629176 4.270728 3.764572 2.490869 12 O 7.162109 6.415025 5.065177 4.263718 2.882644 13 H 7.121863 6.159451 4.837431 4.598417 3.446820 14 H 5.091504 4.583076 3.407692 2.149576 1.085588 15 O 2.898238 2.804061 2.382958 1.368490 2.411077 16 H 3.812570 3.756723 3.188865 1.916193 2.440346 17 H 1.088134 2.018927 3.258150 4.057642 5.383473 18 H 1.093291 2.085239 2.634535 3.204768 4.348440 19 H 1.088248 2.096936 2.827322 2.971234 4.313306 6 7 8 9 10 6 C 0.000000 7 C 1.394168 0.000000 8 C 2.406815 1.386965 0.000000 9 H 3.398151 2.158890 1.082616 0.000000 10 H 2.151077 1.084098 2.147579 2.496701 0.000000 11 C 1.472700 2.483970 3.755555 4.640109 2.693872 12 O 2.384461 3.613037 4.786059 5.740428 3.905308 13 H 2.181491 2.639924 4.024073 4.720421 2.379256 14 H 2.140826 3.387495 3.859513 4.941847 4.281092 15 O 3.683625 4.161243 3.652121 4.503463 5.245163 16 H 3.829553 4.589958 4.331410 5.270164 5.658282 17 H 6.002078 5.504041 4.202027 4.139511 6.316150 18 H 4.955272 4.623102 3.547831 3.754156 5.469820 19 H 5.269794 5.194439 4.137142 4.521120 6.184589 11 12 13 14 15 11 C 0.000000 12 O 1.212062 0.000000 13 H 1.109692 2.015753 0.000000 14 H 2.680341 2.581586 3.770984 0.000000 15 O 4.901524 5.170663 5.831532 2.678131 0.000000 16 H 4.831070 4.870265 5.854639 2.289185 0.964425 17 H 7.461861 8.181427 8.016845 6.149489 3.886317 18 H 6.331996 6.993623 6.921075 5.075484 3.239169 19 H 6.668596 7.170721 7.422637 4.855983 2.344175 16 17 18 19 16 H 0.000000 17 H 4.802167 0.000000 18 H 4.058023 1.780475 0.000000 19 H 3.166237 1.785221 1.785564 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 3.386868 -0.059845 0.571256 2 8 0 2.506705 0.633236 -0.327819 3 6 0 1.163016 0.478699 -0.175656 4 6 0 0.523591 -0.779945 -0.145840 5 6 0 -0.853612 -0.845315 -0.035900 6 6 0 -1.623870 0.319866 0.016850 7 6 0 -0.995298 1.562915 -0.041715 8 6 0 0.386825 1.634177 -0.132976 9 1 0 0.901250 2.585893 -0.173729 10 1 0 -1.587175 2.470502 -0.006570 11 6 0 -3.090413 0.238888 0.124273 12 8 0 -3.727333 -0.790605 0.184032 13 1 0 -3.606079 1.221187 0.148661 14 1 0 -1.361064 -1.804613 -0.008690 15 8 0 1.304179 -1.898796 -0.253634 16 1 0 0.740683 -2.681386 -0.241713 17 1 0 4.363501 0.398500 0.429328 18 1 0 3.063975 0.085816 1.605572 19 1 0 3.433866 -1.123223 0.344761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6123216 0.6771647 0.5508775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3956367023 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000289 -0.000000 -0.000095 Ang= -0.03 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002204 0.000002 0.000730 Ang= 0.27 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -535.482120182 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0038 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 0.000047386 0.000174968 0.000052024 2 8 0.000104331 -0.000051542 0.000052717 3 6 -0.000050220 -0.000015633 -0.000038106 4 6 -0.000021546 -0.000008325 -0.000015044 5 6 -0.000029070 -0.000011684 0.000016845 6 6 0.000031898 0.000022905 0.000003095 7 6 -0.000027687 -0.000008184 -0.000008726 8 6 0.000007126 0.000016012 0.000039648 9 1 0.000003482 -0.000003121 0.000012759 10 1 -0.000009916 0.000004913 -0.000001318 11 6 0.000011772 0.000023075 -0.000019122 12 8 -0.000009522 -0.000015232 0.000001553 13 1 -0.000004574 -0.000001905 0.000000887 14 1 0.000005675 -0.000001906 0.000004342 15 8 -0.000085668 0.000007217 -0.000049984 16 1 -0.000007862 0.000010399 -0.000011089 17 1 0.000029190 -0.000048145 -0.000045279 18 1 -0.000011671 -0.000046986 -0.000018934 19 1 0.000016877 -0.000046825 0.000023732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174968 RMS 0.000038700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287259 RMS 0.000065062 Search for a local minimum. Step number 34 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 32 31 33 34 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00240 0.00688 0.00777 0.01522 Eigenvalues --- 0.01879 0.02000 0.02175 0.02216 0.02219 Eigenvalues --- 0.02244 0.02400 0.02822 0.03066 0.09061 Eigenvalues --- 0.10673 0.12334 0.14550 0.15702 0.15979 Eigenvalues --- 0.15995 0.16062 0.16353 0.18418 0.21488 Eigenvalues --- 0.22017 0.22349 0.22477 0.23414 0.24742 Eigenvalues --- 0.25000 0.29740 0.32031 0.32643 0.34761 Eigenvalues --- 0.35275 0.35501 0.35599 0.35746 0.36385 Eigenvalues --- 0.40163 0.41512 0.44156 0.45174 0.46274 Eigenvalues --- 0.48552 0.49224 0.51000 0.54673 0.63757 Eigenvalues --- 0.98455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 RFO step: Lambda=-1.72270023D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09920 -0.09920 Iteration 1 RMS(Cart)= 0.00279280 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71449 0.00000 0.00014 -0.00075 -0.00061 2.71388 R2 2.05628 -0.00001 -0.00001 -0.00021 -0.00021 2.05606 R3 2.06602 -0.00005 -0.00011 -0.00114 -0.00125 2.06478 R4 2.05649 0.00002 0.00005 -0.00063 -0.00058 2.05591 R5 2.57207 -0.00019 0.00023 -0.00028 -0.00005 2.57202 R6 2.66842 -0.00013 -0.00002 -0.00070 -0.00072 2.66770 R7 2.63169 0.00002 -0.00005 -0.00013 -0.00018 2.63151 R8 2.61374 -0.00001 -0.00000 -0.00016 -0.00016 2.61357 R9 2.58607 0.00004 -0.00005 0.00006 0.00000 2.58608 R10 2.64138 0.00002 -0.00001 0.00010 0.00009 2.64147 R11 2.05146 0.00000 -0.00001 0.00004 0.00003 2.05149 R12 2.63460 0.00004 -0.00003 0.00010 0.00007 2.63467 R13 2.78300 -0.00001 0.00003 -0.00018 -0.00015 2.78284 R14 2.62098 -0.00002 0.00004 0.00009 0.00013 2.62112 R15 2.04865 0.00000 -0.00000 -0.00001 -0.00001 2.04864 R16 2.04585 -0.00000 0.00001 0.00003 0.00004 2.04589 R17 2.29047 -0.00001 -0.00000 0.00001 0.00001 2.29047 R18 2.09701 0.00000 -0.00001 -0.00002 -0.00003 2.09699 R19 1.82250 -0.00001 -0.00001 -0.00009 -0.00010 1.82240 A1 1.83908 0.00004 -0.00000 -0.00113 -0.00113 1.83794 A2 1.92505 0.00005 -0.00048 -0.00019 -0.00067 1.92438 A3 1.94729 -0.00011 -0.00017 -0.00086 -0.00103 1.94626 A4 1.90959 0.00003 0.00005 0.00106 0.00111 1.91070 A5 1.92377 -0.00003 0.00051 0.00111 0.00163 1.92539 A6 1.91755 0.00002 0.00009 0.00003 0.00011 1.91766 A7 2.07162 -0.00029 -0.00052 -0.00051 -0.00104 2.07059 A8 2.15389 -0.00028 -0.00010 -0.00109 -0.00118 2.15270 A9 2.04818 0.00021 0.00019 0.00099 0.00119 2.04936 A10 2.07890 0.00008 -0.00010 0.00011 0.00001 2.07891 A11 2.08828 -0.00001 0.00010 -0.00002 0.00008 2.08835 A12 2.05872 -0.00014 -0.00001 -0.00049 -0.00050 2.05822 A13 2.13599 0.00014 -0.00008 0.00053 0.00045 2.13644 A14 2.10867 -0.00001 -0.00004 0.00022 0.00019 2.10885 A15 2.10505 0.00001 -0.00007 -0.00046 -0.00053 2.10452 A16 2.06928 0.00000 0.00010 0.00024 0.00034 2.06962 A17 2.08657 0.00000 -0.00000 -0.00033 -0.00034 2.08624 A18 2.10097 -0.00001 0.00006 0.00002 0.00007 2.10104 A19 2.09562 0.00001 -0.00005 0.00032 0.00027 2.09590 A20 2.09193 -0.00001 -0.00002 -0.00002 -0.00003 2.09189 A21 2.09315 0.00001 -0.00008 0.00012 0.00003 2.09318 A22 2.09807 -0.00001 0.00010 -0.00010 -0.00000 2.09806 A23 2.11157 -0.00005 0.00007 -0.00000 0.00007 2.11163 A24 2.05262 0.00004 -0.00018 -0.00049 -0.00067 2.05195 A25 2.11900 0.00001 0.00011 0.00049 0.00060 2.11960 A26 2.18168 -0.00000 -0.00000 -0.00006 -0.00007 2.18161 A27 1.99949 -0.00000 0.00002 -0.00017 -0.00015 1.99934 A28 2.10202 0.00001 -0.00002 0.00023 0.00021 2.10224 A29 1.90623 0.00002 -0.00009 -0.00023 -0.00032 1.90591 D1 -2.89976 -0.00009 -0.00220 -0.00242 -0.00463 -2.90439 D2 -0.84060 -0.00000 -0.00239 -0.00191 -0.00430 -0.84490 D3 1.29572 -0.00002 -0.00273 -0.00260 -0.00533 1.29038 D4 -0.94282 0.00006 -0.00350 0.00247 -0.00103 -0.94385 D5 2.27102 0.00004 -0.00334 0.00212 -0.00122 2.26980 D6 -3.10082 -0.00002 0.00041 -0.00171 -0.00130 -3.10212 D7 0.01974 -0.00000 0.00063 -0.00043 0.00020 0.01994 D8 -0.03268 0.00001 0.00026 -0.00132 -0.00106 -0.03374 D9 3.08788 0.00002 0.00048 -0.00004 0.00043 3.08832 D10 3.08971 0.00001 -0.00056 0.00084 0.00028 3.08999 D11 -0.05172 0.00001 -0.00021 0.00128 0.00108 -0.05065 D12 0.01714 0.00000 -0.00041 0.00055 0.00015 0.01729 D13 -3.12429 0.00000 -0.00005 0.00100 0.00095 -3.12334 D14 0.02450 -0.00001 0.00022 0.00130 0.00153 0.02603 D15 -3.13854 0.00000 0.00015 0.00140 0.00155 -3.13698 D16 -3.09510 -0.00003 -0.00000 -0.00002 -0.00003 -3.09512 D17 0.02505 -0.00001 -0.00008 0.00008 0.00000 0.02505 D18 -3.11632 -0.00002 0.00079 -0.00058 0.00021 -3.11611 D19 0.00363 -0.00000 0.00101 0.00073 0.00174 0.00538 D20 -0.00036 0.00001 -0.00056 -0.00050 -0.00106 -0.00142 D21 3.13396 0.00001 -0.00012 0.00007 -0.00005 3.13391 D22 -3.12094 -0.00000 -0.00049 -0.00059 -0.00108 -3.12201 D23 0.01338 -0.00001 -0.00004 -0.00003 -0.00007 0.01331 D24 -0.01548 -0.00000 0.00042 -0.00028 0.00014 -0.01535 D25 3.13597 -0.00000 0.00017 0.00015 0.00032 3.13629 D26 3.13336 0.00000 -0.00003 -0.00084 -0.00087 3.13249 D27 0.00163 0.00000 -0.00027 -0.00041 -0.00068 0.00095 D28 0.01013 -0.00001 0.00003 -0.00451 -0.00448 0.00565 D29 -3.13140 0.00001 -0.00023 -0.00072 -0.00095 -3.13235 D30 -3.13878 -0.00002 0.00047 -0.00394 -0.00347 3.14094 D31 0.00287 0.00000 0.00022 -0.00015 0.00007 0.00294 D32 0.00692 -0.00000 0.00007 0.00025 0.00031 0.00723 D33 -3.13484 -0.00000 -0.00030 -0.00022 -0.00052 -3.13536 D34 3.13862 -0.00000 0.00031 -0.00018 0.00013 3.13875 D35 -0.00314 -0.00000 -0.00006 -0.00065 -0.00071 -0.00384 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.013890 0.001800 NO RMS Displacement 0.002793 0.001200 NO Predicted change in Energy=-8.614253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024217 0.244834 0.089483 2 8 0 0.051786 -0.416348 1.364055 3 6 0 1.142790 -0.251491 2.160927 4 6 0 2.462724 -0.510720 1.732639 5 6 0 3.512082 -0.362046 2.621207 6 6 0 3.279834 0.012071 3.947841 7 6 0 1.973675 0.239567 4.379121 8 6 0 0.919609 0.111208 3.486746 9 1 0 -0.103904 0.287345 3.792533 10 1 0 1.785737 0.525186 5.407889 11 6 0 4.403727 0.158117 4.888127 12 8 0 5.570227 -0.017858 4.609894 13 1 0 4.108863 0.449316 5.917516 14 1 0 4.533391 -0.553244 2.306716 15 8 0 2.647745 -0.926918 0.442168 16 1 0 3.586711 -1.087902 0.292376 17 1 0 -1.008148 0.176596 -0.247206 18 1 0 0.301914 1.295554 0.202247 19 1 0 0.687287 -0.238325 -0.625017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436126 0.000000 3 C 2.405914 1.361055 0.000000 4 C 3.035975 2.440775 1.411686 0.000000 5 C 4.352371 3.681986 2.416118 1.383043 0.000000 6 C 5.053726 4.156896 2.798122 2.418284 1.397805 7 C 4.711838 3.635176 2.419069 2.793916 2.412239 8 C 3.515819 2.353136 1.392536 2.417621 2.773814 9 H 3.705510 2.533165 2.122905 3.386392 3.856042 10 H 5.609545 4.499518 3.399908 3.877998 3.396033 11 C 6.497278 5.629252 4.270727 3.764563 2.490888 12 O 7.159704 6.414628 5.065000 4.263576 2.882586 13 H 7.119840 6.159809 4.837425 4.598329 3.446753 14 H 5.087800 4.581717 3.407123 2.149194 1.085603 15 O 2.894872 2.801706 2.382273 1.368492 2.411301 16 H 3.809030 3.754354 3.188074 1.915944 2.440469 17 H 1.088023 2.017723 3.257130 4.054522 5.380558 18 H 1.092632 2.083980 2.633790 3.205282 4.347895 19 H 1.087939 2.095700 2.822966 2.963937 4.304967 6 7 8 9 10 6 C 0.000000 7 C 1.394206 0.000000 8 C 2.406886 1.387034 0.000000 9 H 3.398467 2.159329 1.082639 0.000000 10 H 2.151128 1.084095 2.147637 2.497336 0.000000 11 C 1.472618 2.484125 3.755682 4.640664 2.694209 12 O 2.384347 3.613131 4.786060 5.740818 3.905644 13 H 2.181305 2.640016 4.024214 4.721143 2.379578 14 H 2.141092 3.387560 3.859196 4.941533 4.281341 15 O 3.683881 4.161089 3.651522 4.502327 5.245002 16 H 3.829691 4.589722 4.330739 5.269064 5.658094 17 H 6.001023 5.504374 4.202728 4.141185 6.317231 18 H 4.954272 4.621274 3.545724 3.751176 5.467532 19 H 5.262606 5.188889 4.133127 4.518523 6.179441 11 12 13 14 15 11 C 0.000000 12 O 1.212065 0.000000 13 H 1.109677 2.015865 0.000000 14 H 2.680770 2.581917 3.771369 0.000000 15 O 4.901768 5.170806 5.831666 2.678029 0.000000 16 H 4.831253 4.870348 5.854731 2.289023 0.964371 17 H 7.460588 8.179502 8.016357 6.145229 3.880532 18 H 6.330570 6.993392 6.919052 5.074667 3.240350 19 H 6.660619 7.162123 7.415171 4.846313 2.335902 16 17 18 19 16 H 0.000000 17 H 4.796127 0.000000 18 H 4.059419 1.780544 0.000000 19 H 3.157539 1.785889 1.784843 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 3.384789 -0.060618 0.572481 2 8 0 2.506808 0.632615 -0.328093 3 6 0 1.162976 0.479334 -0.176133 4 6 0 0.524035 -0.779131 -0.146522 5 6 0 -0.852956 -0.844981 -0.035317 6 6 0 -1.623902 0.319815 0.017119 7 6 0 -0.995602 1.563027 -0.041812 8 6 0 0.386565 1.634542 -0.133258 9 1 0 0.901349 2.586056 -0.174810 10 1 0 -1.587637 2.470506 -0.006637 11 6 0 -3.090229 0.238146 0.125836 12 8 0 -3.726805 -0.791736 0.182545 13 1 0 -3.606178 1.220265 0.150781 14 1 0 -1.359480 -1.804751 -0.006843 15 8 0 1.305507 -1.897395 -0.254031 16 1 0 0.742359 -2.680174 -0.242505 17 1 0 4.362664 0.393624 0.426816 18 1 0 3.063169 0.090536 1.605707 19 1 0 3.425619 -1.124732 0.349755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6129817 0.6773696 0.5510750 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4792883900 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000030 0.000036 -0.000065 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) = -535.482118844 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0038 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 -0.000132351 -0.000142619 0.000131822 2 8 0.000096409 -0.000128808 0.000491829 3 6 -0.000128089 -0.000082149 -0.000056245 4 6 0.000096598 0.000116357 -0.000071348 5 6 0.000109729 -0.000108445 -0.000014952 6 6 -0.000047216 0.000194084 -0.000163845 7 6 -0.000050873 0.000015486 -0.000025161 8 6 -0.000131850 -0.000056675 0.000056655 9 1 0.000037460 0.000044898 0.000084341 10 1 -0.000012940 0.000005764 0.000000098 11 6 -0.000020510 -0.000397849 0.000089144 12 8 -0.000001449 0.000153021 -0.000014543 13 1 0.000030083 0.000118831 -0.000013266 14 1 0.000017092 -0.000016435 0.000065097 15 8 0.000068305 -0.000058350 0.000024310 16 1 0.000055433 -0.000017518 -0.000057332 17 1 0.000028730 0.000031824 -0.000235558 18 1 0.000018349 0.000393833 -0.000054534 19 1 -0.000032911 -0.000065249 -0.000236515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491829 RMS 0.000133028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454408 RMS 0.000109506 Search for a local minimum. Step number 35 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 28 27 31 33 34 35 DE= 1.34D-06 DEPred=-8.61D-07 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.17D-02 DXMaxT set to 7.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- -0.00271 0.00001 0.00390 0.01285 0.01336 Eigenvalues --- 0.01724 0.01935 0.02162 0.02204 0.02235 Eigenvalues --- 0.02271 0.02320 0.02502 0.06877 0.07304 Eigenvalues --- 0.09789 0.12575 0.13607 0.15121 0.15973 Eigenvalues --- 0.16001 0.16072 0.16189 0.17830 0.21307 Eigenvalues --- 0.22008 0.22098 0.23079 0.23378 0.24572 Eigenvalues --- 0.24931 0.27200 0.32489 0.32644 0.34040 Eigenvalues --- 0.35018 0.35287 0.35503 0.35680 0.35895 Eigenvalues --- 0.37780 0.40987 0.43546 0.44960 0.46412 Eigenvalues --- 0.48416 0.48599 0.49976 0.54722 0.54777 Eigenvalues --- 0.98421 Eigenvalue 2 is 1.19D-05 Eigenvector: D2 D3 D1 D4 D5 1 0.53884 0.51997 0.50111 0.28482 0.25613 D19 D18 D7 A7 D9 1 -0.10916 -0.07166 -0.07079 0.04527 -0.04282 Use linear search instead of GDIIS. RFO step: Lambda=-2.71310678D-03 EMin=-2.71309188D-03 I= 1 Eig= -2.71D-03 Dot1= 1.16D-06 I= 1 Stepn= 1.83D-01 RXN= 1.83D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.16D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.83D-01 in eigenvector direction(s). Step.Grad= 4.81D-06. Quartic linear search produced a step of -0.71962. Iteration 1 RMS(Cart)= 0.03389792 RMS(Int)= 0.00070403 Iteration 2 RMS(Cart)= 0.00089484 RMS(Int)= 0.00006233 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00006232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71388 0.00045 0.00044 -0.00897 -0.00853 2.70535 R2 2.05606 0.00004 0.00015 0.00300 0.00315 2.05921 R3 2.06478 0.00038 0.00090 -0.02475 -0.02386 2.04092 R4 2.05591 0.00016 0.00042 -0.00849 -0.00807 2.04783 R5 2.57202 -0.00005 0.00003 0.00438 0.00441 2.57644 R6 2.66770 0.00032 0.00052 0.00525 0.00574 2.67344 R7 2.63151 0.00009 0.00013 -0.00590 -0.00577 2.62575 R8 2.61357 0.00005 0.00012 -0.00616 -0.00607 2.60750 R9 2.58608 0.00007 -0.00000 -0.00176 -0.00176 2.58432 R10 2.64147 -0.00002 -0.00006 0.00541 0.00534 2.64681 R11 2.05149 0.00000 -0.00002 -0.00041 -0.00043 2.05107 R12 2.63467 0.00002 -0.00005 -0.00674 -0.00676 2.62791 R13 2.78284 0.00003 0.00011 -0.00012 -0.00001 2.78283 R14 2.62112 -0.00009 -0.00009 0.00616 0.00610 2.62722 R15 2.04864 0.00000 0.00000 -0.00018 -0.00018 2.04846 R16 2.04589 -0.00000 -0.00003 -0.00064 -0.00067 2.04522 R17 2.29047 -0.00002 -0.00000 0.00086 0.00086 2.29133 R18 2.09699 0.00001 0.00002 -0.00020 -0.00018 2.09680 R19 1.82240 0.00007 0.00007 -0.00093 -0.00086 1.82154 A1 1.83794 0.00024 0.00082 0.02160 0.02237 1.86032 A2 1.92438 0.00012 0.00048 0.00072 0.00111 1.92549 A3 1.94626 0.00012 0.00074 -0.01779 -0.01706 1.92920 A4 1.91070 -0.00015 -0.00080 0.00952 0.00859 1.91930 A5 1.92539 -0.00028 -0.00117 -0.01074 -0.01187 1.91353 A6 1.91766 -0.00005 -0.00008 -0.00214 -0.00228 1.91537 A7 2.07059 0.00017 0.00075 0.00786 0.00861 2.07919 A8 2.15270 0.00020 0.00085 -0.00372 -0.00298 2.14972 A9 2.04936 -0.00020 -0.00085 0.00239 0.00143 2.05079 A10 2.07891 0.00000 -0.00001 0.00345 0.00316 2.08207 A11 2.08835 -0.00005 -0.00005 -0.00352 -0.00380 2.08456 A12 2.05822 0.00014 0.00036 -0.00325 -0.00289 2.05533 A13 2.13644 -0.00009 -0.00032 0.00639 0.00606 2.14250 A14 2.10885 -0.00005 -0.00013 0.00255 0.00229 2.11114 A15 2.10452 0.00009 0.00038 0.00068 0.00112 2.10564 A16 2.06962 -0.00004 -0.00025 -0.00329 -0.00347 2.06614 A17 2.08624 0.00010 0.00024 0.00042 0.00054 2.08677 A18 2.10104 -0.00004 -0.00005 -0.00067 -0.00076 2.10028 A19 2.09590 -0.00006 -0.00019 0.00015 -0.00008 2.09581 A20 2.09189 0.00004 0.00002 -0.00089 -0.00088 2.09101 A21 2.09318 -0.00001 -0.00002 -0.00018 -0.00020 2.09299 A22 2.09806 -0.00003 0.00000 0.00104 0.00105 2.09912 A23 2.11163 -0.00004 -0.00005 -0.00079 -0.00089 2.11074 A24 2.05195 0.00012 0.00048 0.00437 0.00485 2.05681 A25 2.11960 -0.00008 -0.00043 -0.00357 -0.00400 2.11560 A26 2.18161 0.00001 0.00005 0.00038 0.00041 2.18202 A27 1.99934 0.00002 0.00011 0.00113 0.00122 2.00056 A28 2.10224 -0.00003 -0.00015 -0.00155 -0.00172 2.10052 A29 1.90591 0.00009 0.00023 0.00027 0.00050 1.90641 D1 -2.90439 -0.00007 0.00333 -0.00112 0.00206 -2.90232 D2 -0.84490 -0.00004 0.00309 0.02265 0.02580 -0.81910 D3 1.29038 0.00006 0.00384 0.00822 0.01214 1.30252 D4 -0.94385 -0.00006 0.00074 -0.04637 -0.04565 -0.98950 D5 2.26980 -0.00006 0.00088 -0.08112 -0.08022 2.18957 D6 -3.10212 0.00002 0.00093 0.00862 0.00954 -3.09258 D7 0.01994 -0.00003 -0.00014 -0.01259 -0.01265 0.00729 D8 -0.03374 0.00001 0.00076 0.04388 0.04462 0.01089 D9 3.08832 -0.00003 -0.00031 0.02267 0.02244 3.11076 D10 3.08999 0.00003 -0.00020 0.01111 0.01098 3.10096 D11 -0.05065 -0.00000 -0.00077 0.00146 0.00072 -0.04993 D12 0.01729 0.00002 -0.00011 -0.02181 -0.02194 -0.00465 D13 -3.12334 -0.00001 -0.00068 -0.03146 -0.03220 3.12764 D14 0.02603 -0.00004 -0.00110 -0.03863 -0.03968 -0.01365 D15 -3.13698 -0.00004 -0.00112 -0.04201 -0.04309 3.10311 D16 -3.09512 0.00001 0.00002 -0.01632 -0.01622 -3.11134 D17 0.02505 0.00001 -0.00000 -0.01970 -0.01964 0.00541 D18 -3.11611 0.00002 -0.00015 -0.05517 -0.05530 3.11178 D19 0.00538 -0.00003 -0.00125 -0.07712 -0.07839 -0.07302 D20 -0.00142 0.00003 0.00076 0.01063 0.01145 0.01003 D21 3.13391 0.00000 0.00004 -0.00947 -0.00939 3.12451 D22 -3.12201 0.00003 0.00078 0.01390 0.01474 -3.10727 D23 0.01331 -0.00000 0.00005 -0.00620 -0.00611 0.00721 D24 -0.01535 -0.00000 -0.00010 0.01186 0.01178 -0.00357 D25 3.13629 -0.00001 -0.00023 0.01469 0.01445 -3.13245 D26 3.13249 0.00003 0.00063 0.03190 0.03258 -3.11812 D27 0.00095 0.00002 0.00049 0.03473 0.03524 0.03619 D28 0.00565 0.00016 0.00322 -0.01229 -0.00906 -0.00341 D29 -3.13235 -0.00010 0.00068 0.00143 0.00211 -3.13024 D30 3.14094 0.00013 0.00250 -0.03250 -0.03001 3.11093 D31 0.00294 -0.00013 -0.00005 -0.01878 -0.01884 -0.01590 D32 0.00723 -0.00002 -0.00023 -0.00596 -0.00620 0.00103 D33 -3.13536 0.00001 0.00037 0.00407 0.00441 -3.13095 D34 3.13875 -0.00001 -0.00009 -0.00880 -0.00888 3.12987 D35 -0.00384 0.00002 0.00051 0.00123 0.00173 -0.00211 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.102980 0.001800 NO RMS Displacement 0.033942 0.001200 NO Predicted change in Energy=-4.831288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000571 0.250005 0.107423 2 8 0 0.067789 -0.455856 1.351106 3 6 0 1.154613 -0.281058 2.155527 4 6 0 2.481315 -0.521554 1.727203 5 6 0 3.520248 -0.375519 2.623427 6 6 0 3.281325 0.022644 3.944847 7 6 0 1.977307 0.263058 4.363874 8 6 0 0.924597 0.110690 3.468651 9 1 0 -0.097979 0.301177 3.767635 10 1 0 1.786540 0.579680 5.382900 11 6 0 4.398132 0.153423 4.895754 12 8 0 5.562416 -0.063482 4.635755 13 1 0 4.100420 0.463316 5.918741 14 1 0 4.541859 -0.589368 2.325731 15 8 0 2.668671 -0.941273 0.439198 16 1 0 3.612726 -1.040695 0.271843 17 1 0 -1.027345 0.164079 -0.243895 18 1 0 0.255268 1.289561 0.251897 19 1 0 0.671794 -0.193889 -0.618354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431609 0.000000 3 C 2.410097 1.363391 0.000000 4 C 3.061548 2.443537 1.414722 0.000000 5 C 4.371463 3.680317 2.413314 1.379829 0.000000 6 C 5.053796 4.157315 2.795855 2.419527 1.400631 7 C 4.693082 3.638662 2.418611 2.796725 2.411971 8 C 3.488708 2.353528 1.389485 2.419865 2.772762 9 H 3.661896 2.537753 2.122941 3.390134 3.854698 10 H 5.579339 4.503533 3.399432 3.880664 3.396004 11 C 6.501998 5.629176 4.268259 3.764239 2.492775 12 O 7.179010 6.413564 5.062371 4.261771 2.883969 13 H 7.115172 6.162003 4.836699 4.600050 3.449541 14 H 5.123352 4.580942 3.405505 2.146783 1.085377 15 O 2.940744 2.798535 2.382025 1.367561 2.411664 16 H 3.839350 3.751457 3.188673 1.915116 2.445600 17 H 1.089688 2.031666 3.273578 4.082403 5.403083 18 H 1.080009 2.071205 2.626685 3.226756 4.365404 19 H 1.083667 2.076589 2.816936 2.980498 4.319240 6 7 8 9 10 6 C 0.000000 7 C 1.390628 0.000000 8 C 2.405968 1.390265 0.000000 9 H 3.395391 2.159575 1.082284 0.000000 10 H 2.147712 1.084000 2.151104 2.497611 0.000000 11 C 1.472612 2.480990 3.755515 4.637833 2.690616 12 O 2.384984 3.610201 4.785586 5.738177 3.902450 13 H 2.182056 2.639191 4.026554 4.720181 2.377963 14 H 2.141271 3.384905 3.857581 4.939662 4.278404 15 O 3.687012 4.163109 3.650481 4.502947 5.247061 16 H 3.838160 4.595550 4.332587 5.271671 5.664228 17 H 6.010840 5.501751 4.194750 4.120060 6.304879 18 H 4.939634 4.574656 3.490738 3.669073 5.401474 19 H 5.261116 5.170663 4.106128 4.480462 6.152733 11 12 13 14 15 11 C 0.000000 12 O 1.212520 0.000000 13 H 1.109580 2.015192 0.000000 14 H 2.679070 2.579594 3.769978 0.000000 15 O 4.904109 5.172560 5.835081 2.681731 0.000000 16 H 4.839765 4.878520 5.864072 2.299008 0.963915 17 H 7.473413 8.202909 8.022568 6.179539 3.917774 18 H 6.326100 7.015323 6.897898 5.119183 3.291841 19 H 6.664204 7.179196 7.410871 4.878673 2.380025 16 17 18 19 16 H 0.000000 17 H 4.821590 0.000000 18 H 4.086933 1.776968 0.000000 19 H 3.187259 1.776353 1.769591 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 3.391776 -0.019279 0.575755 2 8 0 2.507695 0.603716 -0.362212 3 6 0 1.161364 0.463017 -0.199631 4 6 0 0.516710 -0.794657 -0.135484 5 6 0 -0.857896 -0.847376 -0.027754 6 6 0 -1.621203 0.325298 0.035228 7 6 0 -0.986362 1.561167 -0.023511 8 6 0 0.397692 1.622275 -0.139683 9 1 0 0.916018 2.571616 -0.177483 10 1 0 -1.570705 2.472416 0.033290 11 6 0 -3.089092 0.253212 0.128451 12 8 0 -3.735149 -0.772533 0.154171 13 1 0 -3.599159 1.238052 0.161471 14 1 0 -1.375474 -1.801282 -0.012908 15 8 0 1.294675 -1.915021 -0.234370 16 1 0 0.737498 -2.696955 -0.149133 17 1 0 4.377237 0.415421 0.410460 18 1 0 3.066262 0.178433 1.586384 19 1 0 3.432615 -1.088942 0.406978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6144991 0.6763548 0.5506327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3416618812 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= 345 RedAO= T EigKep= 1.64D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.004544 -0.000074 0.001144 Ang= 0.54 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 0.004575 -0.000110 0.001210 Ang= 0.54 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) = -535.481660869 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0038 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 0.000341295 -0.006810237 -0.001984991 2 8 -0.002252158 -0.002680015 0.004272070 3 6 -0.000054271 0.003734975 -0.004204128 4 6 -0.003937118 -0.002208478 0.000585829 5 6 0.002257840 0.000697007 0.002002411 6 6 0.001560738 -0.001438881 -0.001915142 7 6 -0.002706281 0.000272243 -0.000615497 8 6 0.001378192 0.000556778 0.002745474 9 1 -0.000292455 -0.000449538 -0.000119128 10 1 -0.000270231 -0.000355655 0.000147094 11 6 0.000979875 -0.000943922 0.000193122 12 8 -0.000716950 0.000642032 -0.000123857 13 1 -0.000138427 0.000441424 -0.000149160 14 1 0.000239313 0.000519820 -0.000262660 15 8 -0.000518525 0.000698404 -0.000128606 16 1 0.000515528 -0.000477204 -0.000100222 17 1 0.000378852 -0.000165077 0.002208077 18 1 0.001057764 0.008591943 0.000957923 19 1 0.002177020 -0.000625618 -0.003508607 ------------------------------------------------------------------- Cartesian Forces: Max 0.008591943 RMS 0.002185236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008648521 RMS 0.001475821 Search for a local minimum. Step number 36 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 32 31 33 35 36 34 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00378 0.00458 0.01087 0.01398 Eigenvalues --- 0.01905 0.02157 0.02208 0.02224 0.02250 Eigenvalues --- 0.02303 0.02392 0.02974 0.08024 0.09406 Eigenvalues --- 0.10785 0.13711 0.14400 0.15810 0.15991 Eigenvalues --- 0.16018 0.16190 0.16576 0.18234 0.21591 Eigenvalues --- 0.22013 0.22280 0.23269 0.23625 0.24623 Eigenvalues --- 0.24993 0.30329 0.32330 0.32638 0.34918 Eigenvalues --- 0.35268 0.35502 0.35667 0.35933 0.36786 Eigenvalues --- 0.41579 0.43238 0.44605 0.45985 0.48221 Eigenvalues --- 0.48754 0.49920 0.53085 0.54806 0.79404 Eigenvalues --- 0.98463 RFO step: Lambda=-4.37155383D-06 EMin= 2.40225219D-04 Quartic linear search produced a step of -0.99805. Iteration 1 RMS(Cart)= 0.04316070 RMS(Int)= 0.00089759 Iteration 2 RMS(Cart)= 0.00102792 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70535 0.00233 0.00913 0.00131 0.01044 2.71579 R2 2.05921 -0.00106 -0.00293 -0.00033 -0.00326 2.05595 R3 2.04092 0.00865 0.02505 -0.00398 0.02107 2.06199 R4 2.04783 0.00395 0.00864 -0.00073 0.00791 2.05574 R5 2.57644 -0.00229 -0.00436 0.00392 -0.00044 2.57599 R6 2.67344 -0.00178 -0.00500 0.00171 -0.00332 2.67011 R7 2.62575 0.00117 0.00593 -0.00128 0.00465 2.63039 R8 2.60750 0.00187 0.00623 -0.00062 0.00558 2.61308 R9 2.58432 0.00015 0.00175 -0.00091 0.00084 2.58516 R10 2.64681 -0.00134 -0.00542 0.00107 -0.00435 2.64246 R11 2.05107 0.00019 0.00040 0.00024 0.00063 2.05170 R12 2.62791 0.00233 0.00668 -0.00049 0.00622 2.63413 R13 2.78283 0.00006 0.00017 0.00065 0.00082 2.78365 R14 2.62722 -0.00145 -0.00622 0.00206 -0.00413 2.62309 R15 2.04846 0.00008 0.00018 -0.00007 0.00011 2.04857 R16 2.04522 0.00016 0.00063 -0.00022 0.00040 2.04562 R17 2.29133 -0.00078 -0.00086 -0.00047 -0.00133 2.29000 R18 2.09680 0.00002 0.00021 -0.00011 0.00010 2.09690 R19 1.82154 0.00057 0.00096 0.00035 0.00131 1.82285 A1 1.86032 -0.00356 -0.02120 0.00173 -0.01947 1.84085 A2 1.92549 0.00047 -0.00044 0.00103 0.00061 1.92610 A3 1.92920 0.00295 0.01806 -0.00510 0.01297 1.94216 A4 1.91930 -0.00044 -0.00968 -0.00079 -0.01045 1.90885 A5 1.91353 0.00068 0.01022 0.00129 0.01150 1.92502 A6 1.91537 -0.00017 0.00217 0.00180 0.00398 1.91936 A7 2.07919 -0.00430 -0.00756 -0.01256 -0.02012 2.05908 A8 2.14972 -0.00183 0.00416 -0.00706 -0.00295 2.14677 A9 2.05079 0.00167 -0.00261 0.00353 0.00085 2.05164 A10 2.08207 0.00013 -0.00316 0.00318 -0.00024 2.08184 A11 2.08456 0.00076 0.00371 -0.00107 0.00250 2.08706 A12 2.05533 -0.00054 0.00338 -0.00224 0.00122 2.05655 A13 2.14250 -0.00020 -0.00650 0.00330 -0.00312 2.13938 A14 2.11114 -0.00091 -0.00247 -0.00144 -0.00402 2.10712 A15 2.10564 0.00041 -0.00059 0.00263 0.00209 2.10773 A16 2.06614 0.00050 0.00313 -0.00119 0.00200 2.06814 A17 2.08677 0.00017 -0.00020 0.00222 0.00195 2.08873 A18 2.10028 -0.00021 0.00068 -0.00191 -0.00122 2.09906 A19 2.09581 0.00004 -0.00019 -0.00024 -0.00042 2.09539 A20 2.09101 0.00017 0.00091 -0.00033 0.00055 2.09156 A21 2.09299 0.00015 0.00016 0.00106 0.00124 2.09423 A22 2.09912 -0.00031 -0.00105 -0.00074 -0.00178 2.09734 A23 2.11074 -0.00032 0.00083 -0.00245 -0.00169 2.10905 A24 2.05681 -0.00015 -0.00418 0.00348 -0.00067 2.05614 A25 2.11560 0.00047 0.00339 -0.00103 0.00239 2.11800 A26 2.18202 -0.00009 -0.00034 -0.00032 -0.00066 2.18136 A27 2.00056 -0.00015 -0.00107 -0.00059 -0.00166 1.99890 A28 2.10052 0.00025 0.00150 0.00090 0.00241 2.10292 A29 1.90641 0.00024 -0.00018 0.00226 0.00208 1.90849 D1 -2.90232 0.00075 0.00256 -0.03649 -0.03391 -2.93623 D2 -0.81910 -0.00163 -0.02146 -0.03585 -0.05731 -0.87641 D3 1.30252 0.00043 -0.00680 -0.03628 -0.04310 1.25943 D4 -0.98950 0.00020 0.04659 -0.06726 -0.02064 -1.01014 D5 2.18957 0.00117 0.08128 -0.05641 0.02485 2.21442 D6 -3.09258 0.00017 -0.00822 -0.00576 -0.01409 -3.10667 D7 0.00729 0.00069 0.01243 -0.00566 0.00664 0.01393 D8 0.01089 -0.00079 -0.04348 -0.01680 -0.06031 -0.04942 D9 3.11076 -0.00027 -0.02283 -0.01670 -0.03958 3.07118 D10 3.10096 -0.00058 -0.01123 0.00100 -0.01040 3.09056 D11 -0.04993 -0.00028 -0.00179 0.00067 -0.00124 -0.05117 D12 -0.00465 0.00040 0.02175 0.01165 0.03340 0.02874 D13 3.12764 0.00070 0.03119 0.01132 0.04256 -3.11299 D14 -0.01365 0.00065 0.03808 0.01034 0.04835 0.03470 D15 3.10311 0.00072 0.04146 0.01042 0.05186 -3.12822 D16 -3.11134 0.00011 0.01622 0.01037 0.02648 -3.08486 D17 0.00541 0.00018 0.01960 0.01046 0.02999 0.03541 D18 3.11178 0.00006 0.05498 0.01418 0.06915 -3.10226 D19 -0.07302 0.00062 0.07650 0.01417 0.09069 0.01767 D20 0.01003 -0.00011 -0.01037 0.00156 -0.00883 0.00121 D21 3.12451 0.00011 0.00943 0.00474 0.01417 3.13868 D22 -3.10727 -0.00018 -0.01363 0.00142 -0.01226 -3.11954 D23 0.00721 0.00004 0.00616 0.00461 0.01074 0.01794 D24 -0.00357 -0.00030 -0.01189 -0.00691 -0.01878 -0.02235 D25 -3.13245 -0.00028 -0.01474 -0.00577 -0.02050 3.13023 D26 -3.11812 -0.00051 -0.03164 -0.01006 -0.04172 3.12335 D27 0.03619 -0.00049 -0.03449 -0.00892 -0.04344 -0.00725 D28 -0.00341 0.00042 0.01351 0.00174 0.01527 0.01185 D29 -3.13024 -0.00053 -0.00116 0.00296 0.00180 -3.12843 D30 3.11093 0.00064 0.03341 0.00498 0.03839 -3.13387 D31 -0.01590 -0.00031 0.01874 0.00620 0.02493 0.00903 D32 0.00103 0.00014 0.00587 0.00020 0.00606 0.00709 D33 -3.13095 -0.00016 -0.00389 0.00052 -0.00341 -3.13436 D34 3.12987 0.00013 0.00873 -0.00093 0.00781 3.13768 D35 -0.00211 -0.00018 -0.00102 -0.00061 -0.00166 -0.00377 Item Value Threshold Converged? Maximum Force 0.008649 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.219008 0.001800 NO RMS Displacement 0.043215 0.001200 NO Predicted change in Energy=-2.818534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022143 0.275805 0.104358 2 8 0 0.061099 -0.440971 1.349375 3 6 0 1.148000 -0.267245 2.153526 4 6 0 2.468961 -0.537446 1.731013 5 6 0 3.516293 -0.375636 2.619266 6 6 0 3.278351 0.012251 3.941483 7 6 0 1.971169 0.237112 4.370112 8 6 0 0.918104 0.100688 3.476131 9 1 0 -0.105730 0.275809 3.780923 10 1 0 1.780000 0.527726 5.396846 11 6 0 4.401418 0.178058 4.880148 12 8 0 5.569404 0.013917 4.602002 13 1 0 4.103566 0.475044 5.906973 14 1 0 4.539940 -0.565865 2.311481 15 8 0 2.651946 -0.977755 0.448795 16 1 0 3.588536 -1.156589 0.302895 17 1 0 -0.995685 0.163856 -0.263284 18 1 0 0.233279 1.333663 0.268615 19 1 0 0.729473 -0.137480 -0.611395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437134 0.000000 3 C 2.400322 1.363155 0.000000 4 C 3.048656 2.439826 1.412963 0.000000 5 C 4.354105 3.681747 2.416087 1.382780 0.000000 6 C 5.039432 4.156337 2.795228 2.417323 1.398331 7 C 4.690080 3.637720 2.417692 2.795099 2.414193 8 C 3.493174 2.356043 1.391945 2.420291 2.776993 9 H 3.678788 2.540478 2.124892 3.390066 3.859130 10 H 5.582468 4.502778 3.398606 3.879121 3.397900 11 C 6.480414 5.629202 4.268195 3.763427 2.490303 12 O 7.146292 6.413106 5.061907 4.261376 2.880669 13 H 7.097045 6.160545 4.834741 4.597359 3.446384 14 H 5.098068 4.582713 3.408721 2.150978 1.085713 15 O 2.933583 2.794936 2.381761 1.368006 2.412590 16 H 3.848419 3.748338 3.189355 1.917370 2.445544 17 H 1.087964 2.020712 3.259172 4.058672 5.381272 18 H 1.091157 2.084949 2.636761 3.261584 4.384683 19 H 1.087853 2.093669 2.799428 2.944939 4.273203 6 7 8 9 10 6 C 0.000000 7 C 1.393919 0.000000 8 C 2.407310 1.388078 0.000000 9 H 3.398125 2.159202 1.082498 0.000000 10 H 2.151476 1.084059 2.148109 2.496127 0.000000 11 C 1.473046 2.483895 3.756425 4.640284 2.694638 12 O 2.384368 3.612601 4.786409 5.740201 3.905811 13 H 2.181355 2.639256 4.024464 4.719953 2.379488 14 H 2.140731 3.388410 3.862435 4.944687 4.281668 15 O 3.683933 4.161260 3.651577 4.503252 5.244995 16 H 3.834283 4.593532 4.333749 5.272196 5.661806 17 H 5.997535 5.502358 4.201166 4.142482 6.314578 18 H 4.950611 4.587478 3.503908 3.683787 5.416699 19 H 5.219952 5.147576 4.098802 4.490081 6.135557 11 12 13 14 15 11 C 0.000000 12 O 1.211817 0.000000 13 H 1.109633 2.016004 0.000000 14 H 2.677809 2.577291 3.768485 0.000000 15 O 4.902392 5.171471 5.831770 2.683986 0.000000 16 H 4.836663 4.876089 5.859452 2.299684 0.964609 17 H 7.455455 8.172752 8.010697 6.148581 3.887871 18 H 6.322581 6.999586 6.892563 5.131163 3.350383 19 H 6.613606 7.115291 7.365379 4.821450 2.350737 16 17 18 19 16 H 0.000000 17 H 4.804083 0.000000 18 H 4.178550 1.778122 0.000000 19 H 3.169976 1.785540 1.784626 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 3.370532 -0.033884 0.617949 2 8 0 2.512053 0.608300 -0.339113 3 6 0 1.164909 0.468088 -0.185047 4 6 0 0.520257 -0.788927 -0.156743 5 6 0 -0.856199 -0.847622 -0.038407 6 6 0 -1.619588 0.322863 0.011888 7 6 0 -0.987013 1.562933 -0.059427 8 6 0 0.396377 1.628189 -0.152884 9 1 0 0.913323 2.577958 -0.202958 10 1 0 -1.574716 2.473433 -0.031539 11 6 0 -3.085645 0.248429 0.134366 12 8 0 -3.725234 -0.778022 0.210691 13 1 0 -3.596983 1.233056 0.152490 14 1 0 -1.370244 -1.803250 -0.002279 15 8 0 1.297834 -1.908278 -0.274509 16 1 0 0.733630 -2.690673 -0.275665 17 1 0 4.362521 0.375310 0.438551 18 1 0 3.056432 0.210800 1.633869 19 1 0 3.377031 -1.113037 0.480803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5949504 0.6779991 0.5525347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3662476341 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= 345 RedAO= T EigKep= 1.67D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.003888 0.000238 0.001011 Ang= 0.46 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000774 0.000319 -0.000142 Ang= -0.10 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) = -535.482087545 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0038 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 -0.000208842 -0.001582676 0.000328489 2 8 0.000629279 0.000699017 0.000249939 3 6 -0.000757649 -0.001244258 -0.000192447 4 6 -0.000782944 0.000162924 0.000131416 5 6 0.000106155 -0.000015852 0.000306389 6 6 0.000200654 0.000184714 -0.000183914 7 6 -0.000344057 0.000073075 -0.000352850 8 6 0.001067358 0.000307311 0.000190997 9 1 -0.000093887 0.000030429 -0.000205184 10 1 0.000124031 0.000064953 0.000030301 11 6 -0.000331403 -0.000324914 0.000140699 12 8 0.000176945 0.000049060 0.000012502 13 1 0.000094955 0.000085262 0.000047002 14 1 -0.000156622 -0.000115657 -0.000051915 15 8 -0.000126419 0.000416678 -0.000184320 16 1 -0.000149471 0.000196352 0.000152151 17 1 0.000033497 -0.000244361 -0.000183580 18 1 0.000303444 0.001293771 0.000422663 19 1 0.000214978 -0.000035829 -0.000658339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582676 RMS 0.000446815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377212 RMS 0.000324776 Search for a local minimum. Step number 37 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 32 31 33 35 36 37 34 DE= 3.26D-05 DEPred=-2.82D-06 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.19D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93953. Iteration 1 RMS(Cart)= 0.03894243 RMS(Int)= 0.00108568 Iteration 2 RMS(Cart)= 0.00131481 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71579 -0.00021 -0.00122 0.00000 -0.00122 2.71457 R2 2.05595 0.00006 0.00030 0.00000 0.00030 2.05626 R3 2.06199 0.00138 0.00379 0.00000 0.00379 2.06578 R4 2.05574 0.00059 0.00070 0.00000 0.00070 2.05645 R5 2.57599 -0.00089 -0.00369 0.00000 -0.00369 2.57230 R6 2.67011 -0.00107 -0.00159 0.00000 -0.00159 2.66852 R7 2.63039 -0.00016 0.00122 0.00000 0.00122 2.63161 R8 2.61308 0.00014 0.00062 0.00000 0.00062 2.61370 R9 2.58516 -0.00020 0.00086 0.00000 0.00086 2.58602 R10 2.64246 -0.00017 -0.00102 0.00000 -0.00102 2.64144 R11 2.05170 -0.00011 -0.00022 0.00000 -0.00022 2.05148 R12 2.63413 -0.00008 0.00044 0.00000 0.00044 2.63457 R13 2.78365 0.00006 -0.00061 0.00000 -0.00061 2.78304 R14 2.62309 -0.00028 -0.00198 0.00000 -0.00198 2.62111 R15 2.04857 0.00002 0.00007 0.00000 0.00007 2.04864 R16 2.04562 0.00004 0.00021 0.00000 0.00021 2.04583 R17 2.29000 0.00016 0.00044 0.00000 0.00044 2.29044 R18 2.09690 0.00004 0.00010 0.00000 0.00010 2.09701 R19 1.82285 -0.00020 -0.00033 0.00000 -0.00033 1.82252 A1 1.84085 -0.00003 -0.00167 0.00000 -0.00167 1.83918 A2 1.92610 -0.00039 -0.00099 0.00000 -0.00099 1.92511 A3 1.94216 0.00058 0.00482 0.00000 0.00482 1.94698 A4 1.90885 0.00019 0.00070 0.00000 0.00070 1.90955 A5 1.92502 -0.00032 -0.00118 0.00000 -0.00118 1.92384 A6 1.91936 -0.00003 -0.00170 0.00000 -0.00170 1.91766 A7 2.05908 -0.00017 0.01179 0.00000 0.01179 2.07086 A8 2.14677 -0.00081 0.00669 0.00000 0.00669 2.15346 A9 2.05164 0.00100 -0.00325 0.00000 -0.00325 2.04839 A10 2.08184 -0.00018 -0.00276 0.00000 -0.00275 2.07908 A11 2.08706 0.00027 0.00115 0.00000 0.00115 2.08821 A12 2.05655 -0.00038 0.00204 0.00000 0.00204 2.05859 A13 2.13938 0.00011 -0.00319 0.00000 -0.00319 2.13619 A14 2.10712 -0.00003 0.00145 0.00000 0.00145 2.10857 A15 2.10773 -0.00011 -0.00252 0.00000 -0.00252 2.10521 A16 2.06814 0.00015 0.00107 0.00000 0.00107 2.06921 A17 2.08873 -0.00026 -0.00202 0.00000 -0.00202 2.08670 A18 2.09906 0.00029 0.00179 0.00000 0.00179 2.10085 A19 2.09539 -0.00003 0.00022 0.00000 0.00022 2.09561 A20 2.09156 0.00001 0.00034 0.00000 0.00034 2.09190 A21 2.09423 -0.00013 -0.00101 0.00000 -0.00101 2.09322 A22 2.09734 0.00013 0.00068 0.00000 0.00068 2.09802 A23 2.10905 0.00020 0.00236 0.00000 0.00236 2.11141 A24 2.05614 -0.00032 -0.00330 0.00000 -0.00330 2.05283 A25 2.11800 0.00012 0.00094 0.00000 0.00094 2.11894 A26 2.18136 0.00003 0.00030 0.00000 0.00030 2.18166 A27 1.99890 0.00009 0.00055 0.00000 0.00055 1.99945 A28 2.10292 -0.00013 -0.00084 0.00000 -0.00084 2.10208 A29 1.90849 -0.00031 -0.00212 0.00000 -0.00212 1.90637 D1 -2.93623 -0.00017 0.03426 0.00000 0.03426 -2.90197 D2 -0.87641 -0.00016 0.03364 0.00000 0.03364 -0.84277 D3 1.25943 -0.00007 0.03409 0.00000 0.03409 1.29352 D4 -1.01014 0.00043 0.06325 0.00000 0.06325 -0.94689 D5 2.21442 0.00014 0.05317 0.00000 0.05317 2.26760 D6 -3.10667 0.00001 0.00550 0.00000 0.00550 -3.10117 D7 0.01393 0.00014 0.00546 0.00000 0.00546 0.01939 D8 -0.04942 0.00036 0.01573 0.00000 0.01573 -0.03369 D9 3.07118 0.00049 0.01570 0.00000 0.01570 3.08687 D10 3.09056 -0.00000 -0.00080 0.00000 -0.00080 3.08976 D11 -0.05117 0.00004 -0.00052 0.00000 -0.00052 -0.05169 D12 0.02874 -0.00025 -0.01090 0.00000 -0.01090 0.01784 D13 -3.11299 -0.00021 -0.01062 0.00000 -0.01062 -3.12361 D14 0.03470 -0.00020 -0.00958 0.00000 -0.00958 0.02512 D15 -3.12822 -0.00014 -0.00970 0.00000 -0.00970 -3.13791 D16 -3.08486 -0.00034 -0.00962 0.00000 -0.00962 -3.09448 D17 0.03541 -0.00028 -0.00973 0.00000 -0.00973 0.02568 D18 -3.10226 -0.00018 -0.01321 0.00000 -0.01321 -3.11547 D19 0.01767 -0.00003 -0.01319 0.00000 -0.01319 0.00448 D20 0.00121 -0.00006 -0.00147 0.00000 -0.00147 -0.00026 D21 3.13868 -0.00006 -0.00444 0.00000 -0.00444 3.13424 D22 -3.11954 -0.00011 -0.00132 0.00000 -0.00131 -3.12085 D23 0.01794 -0.00012 -0.00429 0.00000 -0.00429 0.01366 D24 -0.02235 0.00018 0.00645 0.00000 0.00645 -0.01590 D25 3.13023 0.00010 0.00539 0.00000 0.00539 3.13562 D26 3.12335 0.00018 0.00940 0.00000 0.00941 3.13276 D27 -0.00725 0.00010 0.00835 0.00000 0.00835 0.00109 D28 0.01185 0.00006 -0.00162 0.00000 -0.00162 0.01023 D29 -3.12843 -0.00007 -0.00279 0.00000 -0.00279 -3.13122 D30 -3.13387 0.00005 -0.00461 0.00000 -0.00461 -3.13848 D31 0.00903 -0.00007 -0.00578 0.00000 -0.00578 0.00325 D32 0.00709 -0.00002 -0.00017 0.00000 -0.00016 0.00693 D33 -3.13436 -0.00006 -0.00045 0.00000 -0.00045 -3.13481 D34 3.13768 0.00006 0.00089 0.00000 0.00089 3.13856 D35 -0.00377 0.00002 0.00060 0.00000 0.00060 -0.00317 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.186326 0.001800 NO RMS Displacement 0.039345 0.001200 NO Predicted change in Energy=-5.908881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022226 0.245932 0.089992 2 8 0 0.052453 -0.417654 1.363665 3 6 0 1.143900 -0.252223 2.160065 4 6 0 2.464458 -0.511297 1.732164 5 6 0 3.513318 -0.362744 2.621442 6 6 0 3.279943 0.012022 3.947681 7 6 0 1.973613 0.238991 4.378549 8 6 0 0.919854 0.110142 3.485886 9 1 0 -0.103518 0.286506 3.791904 10 1 0 1.785212 0.524488 5.407267 11 6 0 4.403281 0.158383 4.888742 12 8 0 5.570334 -0.013450 4.610318 13 1 0 4.107764 0.449001 5.918121 14 1 0 4.534990 -0.554386 2.308429 15 8 0 2.650423 -0.928820 0.442290 16 1 0 3.589481 -1.090052 0.292916 17 1 0 -1.010639 0.179068 -0.245763 18 1 0 0.300045 1.297112 0.203311 19 1 0 0.683128 -0.236080 -0.627715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436490 0.000000 3 C 2.406556 1.361204 0.000000 4 C 3.038852 2.441788 1.412122 0.000000 5 C 4.355048 3.682744 2.416449 1.383109 0.000000 6 C 5.054621 4.156736 2.797870 2.418138 1.397792 7 C 4.711653 3.634772 2.418964 2.794139 2.412510 8 C 3.515148 2.352610 1.392590 2.418166 2.774336 9 H 3.704268 2.533083 2.123483 3.387258 3.856554 10 H 5.608843 4.498978 3.399836 3.878222 3.396226 11 C 6.498408 5.629182 4.270579 3.764504 2.490835 12 O 7.161153 6.414916 5.064984 4.263576 2.882524 13 H 7.120388 6.159521 4.837270 4.598353 3.446793 14 H 5.091857 4.583057 3.407757 2.149661 1.085595 15 O 2.900271 2.803510 2.382885 1.368460 2.411168 16 H 3.814621 3.756219 3.188897 1.916265 2.440658 17 H 1.088124 2.019035 3.258229 4.057721 5.383365 18 H 1.093162 2.085221 2.634656 3.208180 4.350587 19 H 1.088224 2.096739 2.825648 2.969496 4.310805 6 7 8 9 10 6 C 0.000000 7 C 1.394153 0.000000 8 C 2.406845 1.387032 0.000000 9 H 3.398149 2.158908 1.082609 0.000000 10 H 2.151100 1.084096 2.147611 2.496665 0.000000 11 C 1.472720 2.483965 3.755609 4.640120 2.693917 12 O 2.384455 3.613011 4.786082 5.740416 3.905336 13 H 2.181483 2.639883 4.024097 4.720392 2.379268 14 H 2.140820 3.387551 3.859690 4.942019 4.281127 15 O 3.683646 4.161249 3.652093 4.503456 5.245158 16 H 3.829842 4.590183 4.331562 5.270300 5.658508 17 H 6.001831 5.503964 4.201995 4.139706 6.316079 18 H 4.954953 4.620937 3.545188 3.749958 5.466610 19 H 5.266806 5.191698 4.134927 4.519396 6.181752 11 12 13 14 15 11 C 0.000000 12 O 1.212047 0.000000 13 H 1.109689 2.015768 0.000000 14 H 2.680187 2.581325 3.770833 0.000000 15 O 4.901577 5.170709 5.831548 2.678483 0.000000 16 H 4.831405 4.870607 5.854932 2.289808 0.964436 17 H 7.461508 8.180941 8.016506 6.149460 3.886413 18 H 6.331391 6.993942 6.919325 5.078812 3.245945 19 H 6.665316 7.167379 7.419260 4.853772 2.344152 16 17 18 19 16 H 0.000000 17 H 4.802285 0.000000 18 H 4.065337 1.780332 0.000000 19 H 3.166024 1.785241 1.785507 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 3.385886 -0.058362 0.574137 2 8 0 2.507024 0.631786 -0.328526 3 6 0 1.163125 0.478092 -0.176237 4 6 0 0.523400 -0.780462 -0.146534 5 6 0 -0.853758 -0.845449 -0.036074 6 6 0 -1.623616 0.320043 0.016560 7 6 0 -0.994816 1.562925 -0.042756 8 6 0 0.387382 1.633843 -0.134161 9 1 0 0.901947 2.585452 -0.175462 10 1 0 -1.586452 2.470682 -0.008025 11 6 0 -3.090132 0.239436 0.124906 12 8 0 -3.727205 -0.789888 0.185652 13 1 0 -3.605547 1.221871 0.148941 14 1 0 -1.361598 -1.804535 -0.008341 15 8 0 1.303821 -1.899332 -0.254963 16 1 0 0.740293 -2.681924 -0.243843 17 1 0 4.363476 0.397152 0.429783 18 1 0 3.063467 0.093323 1.607598 19 1 0 3.430476 -1.122945 0.352993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6112947 0.6772151 0.5509766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3941897069 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000222 0.000014 0.000059 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003667 -0.000225 -0.000953 Ang= -0.43 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) = -535.482120279 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0038 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 0.000026618 0.000067329 0.000068303 2 8 0.000138207 -0.000005544 0.000064512 3 6 -0.000092837 -0.000087655 -0.000048445 4 6 -0.000067965 0.000003058 -0.000004456 5 6 -0.000020719 -0.000011853 0.000033751 6 6 0.000041827 0.000032565 -0.000008389 7 6 -0.000046841 -0.000003636 -0.000029564 8 6 0.000070955 0.000032546 0.000048557 9 1 -0.000002346 -0.000000912 -0.000000644 10 1 -0.000001779 0.000008585 0.000000577 11 6 -0.000008844 0.000002230 -0.000009703 12 8 0.000001649 -0.000011494 0.000002287 13 1 0.000001492 0.000003266 0.000003693 14 1 -0.000004057 -0.000008640 0.000000892 15 8 -0.000086155 0.000029946 -0.000056624 16 1 -0.000016197 0.000020809 -0.000001104 17 1 0.000028467 -0.000059270 -0.000051853 18 1 0.000012604 0.000034534 0.000004883 19 1 0.000025920 -0.000045864 -0.000016674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138207 RMS 0.000041211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309827 RMS 0.000070335 Search for a local minimum. Step number 38 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 27 31 33 35 36 34 37 38 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00381 0.00573 0.01215 0.01389 Eigenvalues --- 0.01893 0.02115 0.02166 0.02211 0.02230 Eigenvalues --- 0.02297 0.02431 0.02877 0.06957 0.09212 Eigenvalues --- 0.10846 0.13453 0.14273 0.15830 0.15961 Eigenvalues --- 0.16000 0.16155 0.17196 0.18245 0.21166 Eigenvalues --- 0.22005 0.22082 0.22863 0.23442 0.24475 Eigenvalues --- 0.25017 0.28289 0.29748 0.32612 0.33817 Eigenvalues --- 0.34961 0.35309 0.35501 0.35668 0.35980 Eigenvalues --- 0.41228 0.42579 0.43828 0.45831 0.47061 Eigenvalues --- 0.48566 0.49661 0.51025 0.54678 0.62558 Eigenvalues --- 0.98298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 RFO step: Lambda=-1.94752968D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70233 0.29767 Iteration 1 RMS(Cart)= 0.01196310 RMS(Int)= 0.00014559 Iteration 2 RMS(Cart)= 0.00015720 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71457 -0.00001 0.00036 -0.00048 -0.00012 2.71446 R2 2.05626 -0.00001 -0.00009 0.00005 -0.00004 2.05621 R3 2.06578 0.00004 -0.00113 0.00116 0.00003 2.06581 R4 2.05645 0.00005 -0.00021 0.00055 0.00035 2.05679 R5 2.57230 -0.00023 0.00110 -0.00044 0.00066 2.57297 R6 2.66852 -0.00018 0.00047 -0.00078 -0.00031 2.66821 R7 2.63161 0.00001 -0.00036 0.00006 -0.00031 2.63131 R8 2.61370 0.00000 -0.00019 0.00014 -0.00005 2.61365 R9 2.58602 0.00003 -0.00026 -0.00007 -0.00032 2.58569 R10 2.64144 0.00001 0.00030 -0.00021 0.00009 2.64154 R11 2.05148 -0.00000 0.00007 -0.00009 -0.00003 2.05145 R12 2.63457 0.00004 -0.00013 0.00006 -0.00007 2.63450 R13 2.78304 -0.00001 0.00018 -0.00007 0.00012 2.78315 R14 2.62111 -0.00003 0.00059 -0.00029 0.00030 2.62141 R15 2.04864 0.00000 -0.00002 0.00002 -0.00000 2.04864 R16 2.04583 0.00000 -0.00006 0.00012 0.00005 2.04589 R17 2.29044 0.00000 -0.00013 0.00009 -0.00004 2.29040 R18 2.09701 0.00000 -0.00003 0.00002 -0.00001 2.09700 R19 1.82252 -0.00002 0.00010 -0.00016 -0.00007 1.82245 A1 1.83918 0.00004 0.00050 -0.00089 -0.00039 1.83879 A2 1.92511 0.00002 0.00029 -0.00119 -0.00090 1.92421 A3 1.94698 -0.00006 -0.00143 0.00129 -0.00015 1.94684 A4 1.90955 0.00004 -0.00021 0.00091 0.00070 1.91025 A5 1.92384 -0.00004 0.00035 0.00015 0.00050 1.92435 A6 1.91766 0.00001 0.00051 -0.00027 0.00023 1.91789 A7 2.07086 -0.00027 -0.00351 0.00171 -0.00179 2.06907 A8 2.15346 -0.00031 -0.00199 0.00033 -0.00166 2.15180 A9 2.04839 0.00025 0.00097 0.00065 0.00162 2.05001 A10 2.07908 0.00006 0.00082 -0.00081 0.00002 2.07910 A11 2.08821 0.00001 -0.00034 0.00050 0.00016 2.08837 A12 2.05859 -0.00015 -0.00061 0.00020 -0.00041 2.05818 A13 2.13619 0.00014 0.00095 -0.00069 0.00026 2.13645 A14 2.10857 -0.00002 -0.00043 0.00032 -0.00011 2.10847 A15 2.10521 0.00001 0.00075 -0.00091 -0.00016 2.10505 A16 2.06921 0.00001 -0.00032 0.00058 0.00026 2.06947 A17 2.08670 -0.00001 0.00060 -0.00064 -0.00003 2.08667 A18 2.10085 0.00001 -0.00053 0.00057 0.00004 2.10089 A19 2.09561 0.00001 -0.00006 0.00007 0.00000 2.09561 A20 2.09190 -0.00001 -0.00010 0.00005 -0.00005 2.09186 A21 2.09322 0.00001 0.00030 -0.00033 -0.00003 2.09318 A22 2.09802 0.00000 -0.00020 0.00028 0.00008 2.09810 A23 2.11141 -0.00003 -0.00070 0.00069 -0.00001 2.11141 A24 2.05283 0.00002 0.00098 -0.00132 -0.00033 2.05250 A25 2.11894 0.00002 -0.00028 0.00062 0.00034 2.11928 A26 2.18166 -0.00000 -0.00009 0.00007 -0.00002 2.18164 A27 1.99945 0.00000 -0.00016 0.00013 -0.00004 1.99941 A28 2.10208 -0.00000 0.00025 -0.00020 0.00005 2.10213 A29 1.90637 -0.00000 0.00063 -0.00090 -0.00027 1.90610 D1 -2.90197 -0.00009 -0.01020 -0.00789 -0.01808 -2.92005 D2 -0.84277 -0.00001 -0.01001 -0.00792 -0.01793 -0.86070 D3 1.29352 -0.00003 -0.01015 -0.00822 -0.01837 1.27515 D4 -0.94689 0.00008 -0.01883 0.00286 -0.01597 -0.96287 D5 2.26760 0.00004 -0.01583 0.00013 -0.01569 2.25190 D6 -3.10117 -0.00002 -0.00164 0.00137 -0.00026 -3.10143 D7 0.01939 0.00001 -0.00163 0.00186 0.00024 0.01963 D8 -0.03369 0.00003 -0.00468 0.00420 -0.00048 -0.03417 D9 3.08687 0.00005 -0.00467 0.00469 0.00002 3.08689 D10 3.08976 0.00001 0.00024 -0.00054 -0.00029 3.08947 D11 -0.05169 0.00001 0.00016 0.00035 0.00052 -0.05117 D12 0.01784 -0.00001 0.00324 -0.00319 0.00005 0.01789 D13 -3.12361 -0.00001 0.00316 -0.00230 0.00086 -3.12275 D14 0.02512 -0.00002 0.00285 -0.00199 0.00087 0.02599 D15 -3.13791 -0.00001 0.00289 -0.00221 0.00068 -3.13723 D16 -3.09448 -0.00004 0.00286 -0.00251 0.00035 -3.09412 D17 0.02568 -0.00003 0.00290 -0.00273 0.00017 0.02584 D18 -3.11547 -0.00003 0.00393 -0.00604 -0.00210 -3.11757 D19 0.00448 -0.00001 0.00393 -0.00552 -0.00159 0.00289 D20 -0.00026 0.00001 0.00044 -0.00126 -0.00082 -0.00108 D21 3.13424 0.00000 0.00132 -0.00136 -0.00004 3.13420 D22 -3.12085 -0.00001 0.00039 -0.00103 -0.00063 -3.12148 D23 0.01366 -0.00001 0.00128 -0.00113 0.00015 0.01380 D24 -0.01590 0.00001 -0.00192 0.00231 0.00039 -0.01551 D25 3.13562 0.00000 -0.00160 0.00174 0.00014 3.13576 D26 3.13276 0.00001 -0.00280 0.00241 -0.00039 3.13237 D27 0.00109 0.00001 -0.00248 0.00184 -0.00064 0.00045 D28 0.01023 -0.00001 0.00048 -0.00274 -0.00226 0.00797 D29 -3.13122 0.00000 0.00083 -0.00149 -0.00066 -3.13188 D30 -3.13848 -0.00001 0.00137 -0.00285 -0.00148 -3.13996 D31 0.00325 -0.00000 0.00172 -0.00159 0.00013 0.00337 D32 0.00693 -0.00000 0.00005 -0.00006 -0.00001 0.00692 D33 -3.13481 -0.00001 0.00013 -0.00099 -0.00085 -3.13566 D34 3.13856 0.00000 -0.00026 0.00050 0.00024 3.13880 D35 -0.00317 -0.00000 -0.00018 -0.00043 -0.00060 -0.00378 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.056275 0.001800 NO RMS Displacement 0.011978 0.001200 NO Predicted change in Energy=-9.742249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020935 0.251940 0.093337 2 8 0 0.054738 -0.424160 1.360252 3 6 0 1.144860 -0.256237 2.158543 4 6 0 2.465267 -0.517810 1.732245 5 6 0 3.513949 -0.366914 2.621301 6 6 0 3.280218 0.011800 3.946407 7 6 0 1.973898 0.241248 4.375875 8 6 0 0.920404 0.110458 3.482933 9 1 0 -0.103202 0.287831 3.787686 10 1 0 1.785234 0.529931 5.403654 11 6 0 4.403292 0.160651 4.887489 12 8 0 5.570193 -0.014444 4.610551 13 1 0 4.107483 0.454989 5.915721 14 1 0 4.535558 -0.559918 2.308969 15 8 0 2.650997 -0.939457 0.443862 16 1 0 3.590154 -1.100219 0.294832 17 1 0 -1.006722 0.163434 -0.253151 18 1 0 0.272240 1.308118 0.221291 19 1 0 0.700770 -0.206300 -0.622533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436428 0.000000 3 C 2.405520 1.361555 0.000000 4 C 3.041924 2.440861 1.411958 0.000000 5 C 4.355999 3.682344 2.416398 1.383084 0.000000 6 C 5.052400 4.157160 2.797867 2.418087 1.397841 7 C 4.706837 3.635922 2.418958 2.793992 2.412498 8 C 3.509761 2.353927 1.392428 2.417898 2.774305 9 H 3.696608 2.534623 2.123152 3.386876 3.856543 10 H 5.602633 4.500445 3.399836 3.878073 3.396215 11 C 6.495944 5.629683 4.270635 3.764547 2.490956 12 O 7.160339 6.415026 5.065016 4.263635 2.882618 13 H 7.116267 6.160353 4.837289 4.598334 3.446884 14 H 5.094111 4.582165 3.407592 2.149531 1.085581 15 O 2.908526 2.801047 2.382303 1.368288 2.411168 16 H 3.822075 3.753843 3.188289 1.915914 2.440492 17 H 1.088101 2.018671 3.259094 4.057167 5.383327 18 H 1.093178 2.084544 2.638487 3.228988 4.367431 19 H 1.088407 2.096724 2.816751 2.958964 4.296769 6 7 8 9 10 6 C 0.000000 7 C 1.394117 0.000000 8 C 2.406920 1.387191 0.000000 9 H 3.398370 2.159278 1.082638 0.000000 10 H 2.151048 1.084095 2.147802 2.497229 0.000000 11 C 1.472782 2.483989 3.755769 4.640499 2.693887 12 O 2.384483 3.613003 4.786194 5.740722 3.905288 13 H 2.181509 2.639885 4.024255 4.720841 2.379216 14 H 2.141014 3.387634 3.859654 4.942001 4.281253 15 O 3.683562 4.160920 3.651469 4.502556 5.244825 16 H 3.829705 4.589850 4.330969 5.269496 5.658196 17 H 6.003094 5.506181 4.204159 4.142486 6.318923 18 H 4.960329 4.614587 3.534518 3.728420 5.454504 19 H 5.251317 5.177377 4.123521 4.510052 6.167092 11 12 13 14 15 11 C 0.000000 12 O 1.212028 0.000000 13 H 1.109685 2.015778 0.000000 14 H 2.680574 2.581722 3.771199 0.000000 15 O 4.901693 5.170943 5.831558 2.678478 0.000000 16 H 4.831509 4.870820 5.854971 2.289642 0.964401 17 H 7.462871 8.181873 8.018421 6.148541 3.883440 18 H 6.336850 7.005931 6.918341 5.101356 3.280185 19 H 6.648583 7.150751 7.402145 4.839870 2.340534 16 17 18 19 16 H 0.000000 17 H 4.798788 0.000000 18 H 4.100493 1.780770 0.000000 19 H 3.160567 1.785686 1.785816 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 3.383818 -0.051904 0.582115 2 8 0 2.508217 0.625199 -0.333407 3 6 0 1.163735 0.475398 -0.179271 4 6 0 0.522602 -0.782223 -0.148212 5 6 0 -0.854439 -0.845720 -0.035753 6 6 0 -1.622981 0.320713 0.016551 7 6 0 -0.992809 1.562791 -0.044153 8 6 0 0.389537 1.631985 -0.137068 9 1 0 0.905496 2.582787 -0.180274 10 1 0 -1.583392 2.471238 -0.009555 11 6 0 -3.089499 0.241884 0.126993 12 8 0 -3.727786 -0.786673 0.187588 13 1 0 -3.603687 1.224952 0.151221 14 1 0 -1.363038 -1.804339 -0.006350 15 8 0 1.301930 -1.901630 -0.256800 16 1 0 0.737758 -2.683667 -0.242777 17 1 0 4.366271 0.386311 0.418657 18 1 0 3.069741 0.132861 1.612773 19 1 0 3.412188 -1.122855 0.390053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6094914 0.6771982 0.5511964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3900400487 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001057 0.000010 0.000281 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482121617 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0038 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 0.000133670 -0.000013668 0.000125528 2 8 0.000181574 -0.000078978 0.000256110 3 6 -0.000135075 -0.000062686 -0.000096885 4 6 -0.000055727 0.000040909 -0.000036604 5 6 0.000021381 -0.000080204 0.000053324 6 6 0.000014686 0.000150225 -0.000116867 7 6 -0.000084413 -0.000008358 -0.000026316 8 6 -0.000017384 -0.000006309 0.000051465 9 1 0.000026091 0.000034681 0.000043537 10 1 -0.000009090 0.000009752 -0.000001067 11 6 -0.000009803 -0.000191615 0.000050505 12 8 -0.000015467 0.000065308 -0.000015895 13 1 0.000010459 0.000055931 -0.000009032 14 1 0.000013203 -0.000017020 0.000030365 15 8 -0.000065643 0.000062661 -0.000082998 16 1 0.000018708 -0.000022014 -0.000048440 17 1 0.000076385 -0.000011239 -0.000128984 18 1 -0.000034419 0.000090783 -0.000035376 19 1 -0.000069138 -0.000018160 -0.000012369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256110 RMS 0.000077570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367210 RMS 0.000085214 Search for a local minimum. Step number 39 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 28 27 31 33 35 36 34 37 38 39 DE= -1.34D-06 DEPred=-9.74D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4090D-02 1.1697D-01 Trust test= 1.37D+00 RLast= 3.90D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00008 0.00380 0.00744 0.01213 0.01432 Eigenvalues --- 0.01892 0.02150 0.02187 0.02211 0.02231 Eigenvalues --- 0.02295 0.02485 0.02779 0.08078 0.09100 Eigenvalues --- 0.10699 0.14038 0.14545 0.15945 0.15980 Eigenvalues --- 0.16020 0.16359 0.17739 0.19159 0.21950 Eigenvalues --- 0.21975 0.22054 0.23378 0.24257 0.24489 Eigenvalues --- 0.25079 0.30293 0.32591 0.33150 0.34950 Eigenvalues --- 0.35287 0.35502 0.35660 0.35881 0.37828 Eigenvalues --- 0.40958 0.42303 0.44311 0.46260 0.47175 Eigenvalues --- 0.48635 0.50029 0.51345 0.54682 0.82173 Eigenvalues --- 0.98696 Eigenvalue 1 is 8.34D-05 Eigenvector: D2 D3 D1 D4 D5 1 0.45876 0.45591 0.45265 0.43613 0.41935 A7 A8 A9 D7 D10 1 0.05170 0.04028 -0.03372 -0.03074 0.02470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 RFO step: Lambda=-1.42462368D-05. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: -1.88872 0.00000 2.88872 Iteration 1 RMS(Cart)= 0.08410218 RMS(Int)= 0.00733169 Iteration 2 RMS(Cart)= 0.00949596 RMS(Int)= 0.00006738 Iteration 3 RMS(Cart)= 0.00010437 RMS(Int)= 0.00001944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71446 0.00007 0.00385 -0.00481 -0.00096 2.71349 R2 2.05621 -0.00003 -0.00075 0.00066 -0.00009 2.05613 R3 2.06581 0.00008 -0.01104 0.01316 0.00212 2.06793 R4 2.05679 -0.00003 -0.00303 0.00580 0.00278 2.05957 R5 2.57297 -0.00035 0.00874 -0.00196 0.00678 2.57974 R6 2.66821 -0.00008 0.00548 -0.00474 0.00075 2.66896 R7 2.63131 0.00003 -0.00264 -0.00099 -0.00363 2.62768 R8 2.61365 0.00003 -0.00166 0.00126 -0.00039 2.61326 R9 2.58569 0.00010 -0.00154 -0.00138 -0.00292 2.58277 R10 2.64154 -0.00000 0.00267 -0.00157 0.00110 2.64263 R11 2.05145 0.00001 0.00072 -0.00093 -0.00021 2.05124 R12 2.63450 0.00005 -0.00108 -0.00060 -0.00169 2.63281 R13 2.78315 -0.00000 0.00144 0.00028 0.00172 2.78487 R14 2.62141 -0.00010 0.00484 -0.00182 0.00301 2.62443 R15 2.04864 0.00000 -0.00020 0.00013 -0.00006 2.04858 R16 2.04589 -0.00001 -0.00076 0.00086 0.00009 2.04598 R17 2.29040 -0.00002 -0.00115 0.00067 -0.00048 2.28992 R18 2.09700 0.00000 -0.00028 0.00016 -0.00012 2.09688 R19 1.82245 0.00003 0.00113 -0.00111 0.00003 1.82248 A1 1.83879 0.00015 0.00595 -0.00608 -0.00012 1.83866 A2 1.92421 0.00008 0.00546 -0.00771 -0.00226 1.92196 A3 1.94684 -0.00003 -0.01350 0.01405 0.00055 1.94739 A4 1.91025 -0.00006 -0.00406 0.00282 -0.00123 1.90902 A5 1.92435 -0.00014 0.00196 -0.00250 -0.00055 1.92380 A6 1.91789 0.00000 0.00425 -0.00087 0.00337 1.92126 A7 2.06907 -0.00037 -0.02886 0.01311 -0.01575 2.05331 A8 2.15180 -0.00029 -0.01454 0.00303 -0.01150 2.14031 A9 2.05001 0.00017 0.00472 0.00395 0.00868 2.05869 A10 2.07910 0.00012 0.00790 -0.00558 0.00241 2.08152 A11 2.08837 -0.00004 -0.00378 0.00344 -0.00029 2.08808 A12 2.05818 -0.00011 -0.00470 0.00291 -0.00182 2.05636 A13 2.13645 0.00016 0.00845 -0.00628 0.00214 2.13859 A14 2.10847 -0.00005 -0.00389 0.00182 -0.00203 2.10644 A15 2.10505 0.00006 0.00775 -0.00611 0.00162 2.10667 A16 2.06947 -0.00000 -0.00384 0.00431 0.00044 2.06991 A17 2.08667 0.00006 0.00594 -0.00368 0.00228 2.08895 A18 2.10089 -0.00002 -0.00528 0.00450 -0.00080 2.10009 A19 2.09561 -0.00003 -0.00063 -0.00084 -0.00148 2.09413 A20 2.09186 -0.00000 -0.00085 -0.00006 -0.00089 2.09097 A21 2.09318 0.00001 0.00302 -0.00290 0.00010 2.09328 A22 2.09810 -0.00001 -0.00220 0.00302 0.00081 2.09891 A23 2.11141 -0.00008 -0.00681 0.00540 -0.00137 2.11004 A24 2.05250 0.00010 0.01051 -0.00893 0.00156 2.05406 A25 2.11928 -0.00002 -0.00370 0.00352 -0.00020 2.11908 A26 2.18164 -0.00001 -0.00081 0.00036 -0.00045 2.18119 A27 1.99941 0.00001 -0.00147 0.00163 0.00015 1.99957 A28 2.10213 -0.00000 0.00229 -0.00199 0.00030 2.10243 A29 1.90610 0.00009 0.00690 -0.00594 0.00095 1.90706 D1 -2.92005 -0.00010 -0.04674 -0.08116 -0.12789 -3.04794 D2 -0.86070 -0.00004 -0.04538 -0.08516 -0.13055 -0.99125 D3 1.27515 0.00000 -0.04542 -0.08203 -0.12745 1.14770 D4 -0.96287 0.00008 -0.13658 0.01123 -0.12537 -1.08823 D5 2.25190 0.00005 -0.10828 -0.01111 -0.11936 2.13254 D6 -3.10143 0.00001 -0.01514 0.02525 0.01014 -3.09129 D7 0.01963 0.00002 -0.01648 0.02874 0.01228 0.03192 D8 -0.03417 0.00004 -0.04405 0.04832 0.00430 -0.02987 D9 3.08689 0.00005 -0.04540 0.05181 0.00644 3.09334 D10 3.08947 0.00000 0.00316 -0.01241 -0.00922 3.08025 D11 -0.05117 -0.00001 0.00002 -0.00559 -0.00554 -0.05671 D12 0.01789 -0.00001 0.03134 -0.03414 -0.00280 0.01509 D13 -3.12275 -0.00002 0.02820 -0.02731 0.00088 -3.12187 D14 0.02599 -0.00005 0.02517 -0.02775 -0.00254 0.02345 D15 -3.13723 -0.00002 0.02604 -0.02683 -0.00076 -3.13799 D16 -3.09412 -0.00006 0.02675 -0.03152 -0.00473 -3.09885 D17 0.02584 -0.00003 0.02762 -0.03060 -0.00296 0.02289 D18 -3.11757 -0.00000 0.04425 -0.04021 0.00404 -3.11353 D19 0.00289 0.00001 0.04270 -0.03649 0.00622 0.00911 D20 -0.00108 0.00003 0.00662 -0.00751 -0.00087 -0.00196 D21 3.13420 0.00001 0.01295 -0.01259 0.00036 3.13457 D22 -3.12148 0.00000 0.00562 -0.00828 -0.00263 -3.12411 D23 0.01380 -0.00002 0.01195 -0.01336 -0.00139 0.01241 D24 -0.01551 0.00000 -0.01974 0.02217 0.00243 -0.01309 D25 3.13576 -0.00000 -0.01597 0.01568 -0.00029 3.13547 D26 3.13237 0.00002 -0.02604 0.02722 0.00119 3.13356 D27 0.00045 0.00002 -0.02227 0.02073 -0.00152 -0.00107 D28 0.00797 0.00007 0.01122 -0.00730 0.00391 0.01188 D29 -3.13188 -0.00004 0.00995 -0.00777 0.00219 -3.12969 D30 -3.13996 0.00005 0.01759 -0.01243 0.00517 -3.13479 D31 0.00337 -0.00006 0.01633 -0.01289 0.00344 0.00681 D32 0.00692 -0.00001 0.00050 -0.00106 -0.00057 0.00635 D33 -3.13566 0.00000 0.00376 -0.00815 -0.00438 -3.14005 D34 3.13880 -0.00000 -0.00325 0.00542 0.00216 3.14096 D35 -0.00378 0.00001 0.00001 -0.00168 -0.00166 -0.00544 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.432232 0.001800 NO RMS Displacement 0.088602 0.001200 NO Predicted change in Energy=-4.125135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004619 0.292810 0.122637 2 8 0 0.074969 -0.474564 1.334269 3 6 0 1.156917 -0.281940 2.144144 4 6 0 2.477828 -0.561547 1.729703 5 6 0 3.522822 -0.400149 2.620930 6 6 0 3.282396 0.010074 3.936033 7 6 0 1.976897 0.261216 4.352777 8 6 0 0.926323 0.117649 3.455887 9 1 0 -0.097846 0.307338 3.751364 10 1 0 1.785368 0.573909 5.372937 11 6 0 4.401204 0.170988 4.881623 12 8 0 5.568391 -0.015916 4.614912 13 1 0 4.101111 0.488386 5.901655 14 1 0 4.544998 -0.606834 2.319798 15 8 0 2.664370 -1.007325 0.451238 16 1 0 3.602033 -1.182304 0.308873 17 1 0 -0.965644 0.058736 -0.310567 18 1 0 0.051936 1.361988 0.350935 19 1 0 0.801576 0.022427 -0.569883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435919 0.000000 3 C 2.396793 1.365142 0.000000 4 C 3.070725 2.436732 1.412355 0.000000 5 C 4.370288 3.680859 2.416362 1.382877 0.000000 6 C 5.036442 4.158321 2.795317 2.417018 1.398422 7 C 4.667436 3.642814 2.417735 2.794349 2.413831 8 C 3.462770 2.361521 1.390508 2.418302 2.776162 9 H 3.630202 2.546289 2.122459 3.387650 3.858453 10 H 5.551192 4.509501 3.398902 3.878391 3.397217 11 C 6.480181 5.631764 4.268997 3.764384 2.491683 12 O 7.157612 6.414878 5.063257 4.263066 2.882352 13 H 7.086363 6.164260 4.835345 4.598107 3.447762 14 H 5.123663 4.579292 3.408152 2.150222 1.085468 15 O 2.978692 2.787216 2.380028 1.366744 2.411051 16 H 3.892562 3.740657 3.187079 1.915185 2.442058 17 H 1.088056 2.018111 3.262964 4.050303 5.380574 18 H 1.094303 2.083362 2.671906 3.389091 4.506113 19 H 1.089877 2.097797 2.754060 2.904985 4.214859 6 7 8 9 10 6 C 0.000000 7 C 1.393224 0.000000 8 C 2.406904 1.388787 0.000000 9 H 3.398309 2.160644 1.082687 0.000000 10 H 2.150278 1.084061 2.149700 2.499410 0.000000 11 C 1.473691 2.482959 3.756377 4.640854 2.691902 12 O 2.384812 3.611696 4.786436 5.740771 3.903045 13 H 2.182371 2.638733 4.024736 4.720992 2.376873 14 H 2.141718 3.388459 3.861396 4.943793 4.281515 15 O 3.682506 4.159786 3.648875 4.499890 5.243669 16 H 3.831478 4.591076 4.330473 5.268670 5.659444 17 H 6.006815 5.517819 4.215352 4.161029 6.335274 18 H 5.011634 4.575141 3.457407 3.563375 5.370881 19 H 5.143724 5.066653 4.028827 4.423043 6.048891 11 12 13 14 15 11 C 0.000000 12 O 1.211773 0.000000 13 H 1.109623 2.015673 0.000000 14 H 2.681162 2.581485 3.771769 0.000000 15 O 4.902379 5.172273 5.831674 2.681169 0.000000 16 H 4.835299 4.875346 5.858284 2.294378 0.964415 17 H 7.468233 8.182881 8.027970 6.142392 3.859253 18 H 6.392320 7.107137 6.926001 5.285857 3.528245 19 H 6.534394 7.043159 7.279069 4.770684 2.360737 16 17 18 19 16 H 0.000000 17 H 4.773632 0.000000 18 H 4.367880 1.780876 0.000000 19 H 3.172719 1.786514 1.790052 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 3.371276 0.005385 0.631755 2 8 0 2.516012 0.572704 -0.372505 3 6 0 1.167478 0.451387 -0.198291 4 6 0 0.514651 -0.800309 -0.155584 5 6 0 -0.862168 -0.849785 -0.036121 6 6 0 -1.616907 0.326382 0.014714 7 6 0 -0.975527 1.561322 -0.053318 8 6 0 0.408445 1.615660 -0.155280 9 1 0 0.933701 2.560908 -0.208425 10 1 0 -1.557135 2.475549 -0.020006 11 6 0 -3.084512 0.264218 0.133197 12 8 0 -3.732858 -0.756951 0.205684 13 1 0 -3.588003 1.252830 0.153358 14 1 0 -1.381326 -1.802300 0.001701 15 8 0 1.284436 -1.925021 -0.257762 16 1 0 0.714931 -2.703124 -0.239939 17 1 0 4.380526 0.297552 0.349056 18 1 0 3.132148 0.428054 1.612401 19 1 0 3.288028 -1.080885 0.662090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5943183 0.6771218 0.5525340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.2330832008 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= 345 RedAO= T EigKep= 1.67D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999957 0.009010 0.000023 0.002404 Ang= 1.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482113559 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0038 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 0.000191242 0.000245941 0.000321332 2 8 0.001436739 0.000076987 0.000805699 3 6 -0.000750602 -0.000496769 -0.000942326 4 6 -0.000454254 0.000185033 0.000107338 5 6 -0.000058442 0.000049332 0.000392700 6 6 0.000464688 0.000081408 -0.000214744 7 6 -0.000695560 -0.000033068 -0.000283374 8 6 0.000283074 0.000185650 0.000802668 9 1 0.000034727 0.000009870 0.000068819 10 1 -0.000038451 0.000024889 -0.000001929 11 6 -0.000034367 -0.000023299 -0.000106184 12 8 -0.000027893 -0.000027754 0.000015547 13 1 -0.000003567 0.000020697 0.000010779 14 1 0.000040673 -0.000034812 0.000030941 15 8 -0.000410945 0.000106225 -0.000539861 16 1 -0.000014253 -0.000030417 -0.000079112 17 1 0.000285383 0.000015202 -0.000497064 18 1 0.000114792 -0.000333505 -0.000134130 19 1 -0.000362985 -0.000021611 0.000242900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436739 RMS 0.000369717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756436 RMS 0.000389713 Search for a local minimum. Step number 40 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 13 14 15 16 19 17 20 25 24 26 27 31 33 35 36 34 37 38 39 40 DE= 8.06D-06 DEPred=-4.13D-06 R=-1.95D+00 Trust test=-1.95D+00 RLast= 2.84D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00408 0.00672 0.01206 0.01296 Eigenvalues --- 0.01858 0.02151 0.02169 0.02198 0.02231 Eigenvalues --- 0.02277 0.02305 0.02686 0.07057 0.08344 Eigenvalues --- 0.09663 0.11631 0.12858 0.14625 0.15887 Eigenvalues --- 0.15984 0.16024 0.16122 0.18200 0.19947 Eigenvalues --- 0.22003 0.22069 0.22942 0.23491 0.24132 Eigenvalues --- 0.25027 0.26173 0.31265 0.32612 0.34896 Eigenvalues --- 0.35189 0.35497 0.35529 0.35754 0.35901 Eigenvalues --- 0.38965 0.41627 0.43382 0.45391 0.46383 Eigenvalues --- 0.48726 0.49477 0.51560 0.54567 0.89893 Eigenvalues --- 0.98370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 RFO step: Lambda=-4.74314881D-05. EnCoef did 10 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42447 0.00074 0.41824 0.15655 Iteration 1 RMS(Cart)= 0.06437685 RMS(Int)= 0.00407824 Iteration 2 RMS(Cart)= 0.00479907 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71349 -0.00000 0.00081 -0.00027 0.00054 2.71403 R2 2.05613 -0.00006 0.00003 0.00012 0.00015 2.05628 R3 2.06793 -0.00035 -0.00183 0.00069 -0.00114 2.06679 R4 2.05957 -0.00041 -0.00191 0.00025 -0.00165 2.05792 R5 2.57974 -0.00176 -0.00370 -0.00135 -0.00506 2.57469 R6 2.66896 -0.00087 -0.00001 -0.00041 -0.00042 2.66855 R7 2.62768 0.00044 0.00207 0.00037 0.00245 2.63013 R8 2.61326 0.00017 0.00015 0.00005 0.00021 2.61347 R9 2.58277 0.00050 0.00173 0.00032 0.00206 2.58483 R10 2.64263 -0.00010 -0.00053 -0.00016 -0.00069 2.64194 R11 2.05124 0.00004 0.00017 -0.00003 0.00014 2.05138 R12 2.63281 0.00045 0.00094 0.00016 0.00110 2.63391 R13 2.78487 -0.00010 -0.00096 -0.00027 -0.00123 2.78364 R14 2.62443 -0.00053 -0.00160 -0.00053 -0.00213 2.62230 R15 2.04858 0.00001 0.00003 0.00002 0.00005 2.04862 R16 2.04598 -0.00001 -0.00012 0.00004 -0.00008 2.04590 R17 2.28992 -0.00003 0.00023 0.00013 0.00036 2.29028 R18 2.09688 0.00002 0.00006 0.00005 0.00010 2.09699 R19 1.82248 0.00000 0.00007 -0.00009 -0.00002 1.82246 A1 1.83866 0.00072 0.00056 -0.00045 0.00011 1.83878 A2 1.92196 0.00009 0.00197 0.00084 0.00281 1.92476 A3 1.94739 -0.00033 -0.00099 0.00051 -0.00048 1.94691 A4 1.90902 0.00004 0.00019 0.00090 0.00109 1.91011 A5 1.92380 -0.00043 0.00021 -0.00130 -0.00109 1.92271 A6 1.92126 -0.00006 -0.00181 -0.00047 -0.00228 1.91898 A7 2.05331 -0.00126 0.00825 0.00380 0.01205 2.06537 A8 2.14031 -0.00139 0.00652 0.00165 0.00817 2.14848 A9 2.05869 0.00102 -0.00542 -0.00096 -0.00639 2.05230 A10 2.08152 0.00038 -0.00097 -0.00044 -0.00140 2.08011 A11 2.08808 -0.00006 -0.00011 0.00004 -0.00006 2.08802 A12 2.05636 -0.00073 0.00096 0.00036 0.00132 2.05768 A13 2.13859 0.00079 -0.00088 -0.00041 -0.00130 2.13729 A14 2.10644 -0.00008 0.00100 0.00051 0.00151 2.10795 A15 2.10667 0.00007 -0.00044 -0.00053 -0.00097 2.10569 A16 2.06991 0.00001 -0.00057 0.00002 -0.00055 2.06936 A17 2.08895 0.00001 -0.00098 -0.00060 -0.00158 2.08737 A18 2.10009 -0.00004 0.00016 0.00032 0.00047 2.10056 A19 2.09413 0.00002 0.00082 0.00028 0.00110 2.09523 A20 2.09097 -0.00000 0.00049 0.00017 0.00066 2.09163 A21 2.09328 0.00004 0.00012 -0.00003 0.00009 2.09337 A22 2.09891 -0.00004 -0.00062 -0.00015 -0.00077 2.09815 A23 2.11004 -0.00025 0.00042 0.00037 0.00080 2.11084 A24 2.05406 0.00020 -0.00019 -0.00043 -0.00062 2.05343 A25 2.11908 0.00005 -0.00023 0.00006 -0.00017 2.11891 A26 2.18119 0.00000 0.00022 0.00012 0.00035 2.18153 A27 1.99957 -0.00000 -0.00015 0.00004 -0.00011 1.99946 A28 2.10243 -0.00000 -0.00007 -0.00017 -0.00024 2.10219 A29 1.90706 0.00016 -0.00006 -0.00055 -0.00062 1.90644 D1 -3.04794 -0.00032 0.07863 0.00811 0.08674 -2.96120 D2 -0.99125 0.00018 0.08018 0.00933 0.08951 -0.90174 D3 1.14770 -0.00006 0.07857 0.00967 0.08824 1.23594 D4 -1.08823 0.00054 0.07143 0.02729 0.09872 -0.98951 D5 2.13254 0.00037 0.06939 0.02360 0.09299 2.22553 D6 -3.09129 -0.00012 -0.00655 -0.00129 -0.00784 -3.09913 D7 0.03192 -0.00002 -0.00806 -0.00160 -0.00967 0.02225 D8 -0.02987 0.00008 -0.00466 0.00243 -0.00224 -0.03211 D9 3.09334 0.00018 -0.00618 0.00211 -0.00406 3.08927 D10 3.08025 0.00005 0.00560 0.00239 0.00798 3.08823 D11 -0.05671 0.00004 0.00297 0.00181 0.00477 -0.05194 D12 0.01509 -0.00003 0.00329 -0.00127 0.00202 0.01711 D13 -3.12187 -0.00004 0.00066 -0.00185 -0.00119 -3.12306 D14 0.02345 -0.00009 0.00246 -0.00209 0.00037 0.02382 D15 -3.13799 -0.00002 0.00156 -0.00203 -0.00046 -3.13846 D16 -3.09885 -0.00018 0.00403 -0.00177 0.00226 -3.09660 D17 0.02289 -0.00011 0.00313 -0.00171 0.00142 0.02431 D18 -3.11353 -0.00004 0.00095 -0.00619 -0.00524 -3.11877 D19 0.00911 0.00005 -0.00060 -0.00651 -0.00711 0.00200 D20 -0.00196 0.00004 0.00120 0.00059 0.00179 -0.00016 D21 3.13457 0.00003 0.00051 -0.00060 -0.00008 3.13448 D22 -3.12411 -0.00003 0.00208 0.00054 0.00262 -3.12149 D23 0.01241 -0.00004 0.00139 -0.00065 0.00074 0.01315 D24 -0.01309 0.00001 -0.00263 0.00059 -0.00204 -0.01513 D25 3.13547 0.00001 -0.00076 0.00086 0.00010 3.13557 D26 3.13356 0.00002 -0.00193 0.00177 -0.00017 3.13339 D27 -0.00107 0.00002 -0.00006 0.00204 0.00198 0.00091 D28 0.01188 -0.00002 -0.00070 -0.00193 -0.00263 0.00925 D29 -3.12969 -0.00001 -0.00044 -0.00080 -0.00124 -3.13094 D30 -3.13479 -0.00004 -0.00140 -0.00312 -0.00453 -3.13932 D31 0.00681 -0.00002 -0.00115 -0.00199 -0.00314 0.00368 D32 0.00635 -0.00001 0.00036 -0.00022 0.00013 0.00648 D33 -3.14005 -0.00001 0.00308 0.00037 0.00345 -3.13659 D34 3.14096 -0.00001 -0.00152 -0.00050 -0.00202 3.13894 D35 -0.00544 -0.00000 0.00121 0.00010 0.00131 -0.00413 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.327384 0.001800 NO RMS Displacement 0.065889 0.001200 NO Predicted change in Energy=-2.453596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018592 0.261550 0.100011 2 8 0 0.058340 -0.434762 1.355499 3 6 0 1.146728 -0.261968 2.156662 4 6 0 2.466933 -0.528074 1.731957 5 6 0 3.515161 -0.375710 2.621145 6 6 0 3.280658 0.011415 3.943909 7 6 0 1.974985 0.246685 4.371175 8 6 0 0.921470 0.112849 3.477982 9 1 0 -0.101890 0.293834 3.781457 10 1 0 1.786269 0.541672 5.397143 11 6 0 4.403342 0.162223 4.885546 12 8 0 5.570018 -0.016864 4.610495 13 1 0 4.107275 0.462460 5.911989 14 1 0 4.536695 -0.572959 2.311357 15 8 0 2.651645 -0.954742 0.445567 16 1 0 3.590493 -1.117321 0.296533 17 1 0 -0.995551 0.128490 -0.271271 18 1 0 0.214094 1.326981 0.251056 19 1 0 0.735012 -0.150817 -0.608947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436203 0.000000 3 C 2.403451 1.362465 0.000000 4 C 3.046495 2.439620 1.412135 0.000000 5 C 4.357546 3.681705 2.416227 1.382986 0.000000 6 C 5.047693 4.157196 2.796899 2.417836 1.398057 7 C 4.697929 3.637609 2.418430 2.794233 2.412908 8 C 3.499713 2.355803 1.391802 2.418230 2.774903 9 H 3.683559 2.538071 2.123187 3.387453 3.857158 10 H 5.591311 4.502671 3.399347 3.878304 3.396589 11 C 6.491321 5.629979 4.269927 3.764481 2.491134 12 O 7.158234 6.414689 5.064273 4.263385 2.882486 13 H 7.108922 6.161207 4.836538 4.598319 3.447141 14 H 5.098991 4.581312 3.407714 2.149799 1.085545 15 O 2.920915 2.797067 2.381713 1.367832 2.411239 16 H 3.833847 3.750119 3.188055 1.915735 2.441205 17 H 1.088136 2.018494 3.261392 4.053738 5.382082 18 H 1.093699 2.085136 2.650641 3.272549 4.406077 19 H 1.089002 2.097035 2.798296 2.936274 4.267704 6 7 8 9 10 6 C 0.000000 7 C 1.393805 0.000000 8 C 2.406895 1.387660 0.000000 9 H 3.398203 2.159491 1.082645 0.000000 10 H 2.150874 1.084085 2.148242 2.497400 0.000000 11 C 1.473038 2.483673 3.755943 4.640415 2.693471 12 O 2.384597 3.612616 4.786273 5.740590 3.904809 13 H 2.181759 2.639569 4.024421 4.720664 2.378741 14 H 2.141109 3.387776 3.860207 4.942570 4.281275 15 O 3.683411 4.160733 3.650862 4.502118 5.244638 16 H 3.830587 4.590543 4.331122 5.269701 5.658948 17 H 6.005615 5.512745 4.210952 4.153381 6.327729 18 H 4.977117 4.609030 3.519595 3.692015 5.437890 19 H 5.218730 5.147539 4.099668 4.491522 6.136595 11 12 13 14 15 11 C 0.000000 12 O 1.211964 0.000000 13 H 1.109677 2.015751 0.000000 14 H 2.680433 2.581285 3.771079 0.000000 15 O 4.901986 5.171377 5.831731 2.679616 0.000000 16 H 4.832908 4.872350 5.856288 2.291538 0.964405 17 H 7.466053 8.182876 8.023906 6.145546 3.871600 18 H 6.354916 7.035378 6.924623 5.151649 3.344510 19 H 6.613932 7.116025 7.366877 4.812398 2.330618 16 17 18 19 16 H 0.000000 17 H 4.786046 0.000000 18 H 4.168542 1.781136 0.000000 19 H 3.147665 1.785184 1.787413 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 3.379942 -0.040578 0.593714 2 8 0 2.509758 0.614484 -0.342424 3 6 0 1.164141 0.471118 -0.184086 4 6 0 0.521222 -0.785720 -0.150337 5 6 0 -0.855742 -0.846648 -0.036718 6 6 0 -1.621546 0.321795 0.016649 7 6 0 -0.989537 1.562533 -0.045212 8 6 0 0.393219 1.629102 -0.140889 9 1 0 0.910514 2.579101 -0.185908 10 1 0 -1.578379 2.472072 -0.009940 11 6 0 -3.088358 0.245970 0.128702 12 8 0 -3.728472 -0.781271 0.191042 13 1 0 -3.600590 1.230055 0.152750 14 1 0 -1.366653 -1.803963 -0.006307 15 8 0 1.299254 -1.905635 -0.257196 16 1 0 0.734753 -2.687386 -0.240411 17 1 0 4.372196 0.358078 0.392356 18 1 0 3.089304 0.206877 1.618640 19 1 0 3.374485 -1.120888 0.456506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6063358 0.6772953 0.5515835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3849795898 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= 345 RedAO= T EigKep= 1.65D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999973 -0.007145 -0.000027 -0.001944 Ang= -0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482126055 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0038 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 0.000167131 -0.000061147 -0.000253828 2 8 0.000446269 0.000011386 0.000474367 3 6 -0.000300653 -0.000083149 -0.000609733 4 6 -0.000184490 0.000106386 0.000211713 5 6 0.000020608 0.000017467 0.000135035 6 6 0.000195878 0.000037449 -0.000117195 7 6 -0.000308386 -0.000018675 -0.000117599 8 6 0.000114957 0.000053085 0.000364188 9 1 0.000017419 0.000019650 0.000000725 10 1 -0.000000584 0.000009999 0.000002894 11 6 -0.000033649 -0.000140365 0.000002702 12 8 -0.000014581 0.000041910 -0.000010356 13 1 0.000006396 0.000050249 -0.000010289 14 1 0.000023541 -0.000009137 0.000005927 15 8 -0.000003315 -0.000034136 -0.000197504 16 1 0.000025554 -0.000046462 -0.000040865 17 1 0.000098143 0.000057570 -0.000096659 18 1 -0.000029132 -0.000178229 0.000054601 19 1 -0.000241108 0.000166150 0.000201876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609733 RMS 0.000170972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576324 RMS 0.000104842 Search for a local minimum. Step number 41 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 6 7 8 9 10 11 12 13 14 15 16 17 20 25 24 26 29 28 27 31 33 35 36 34 37 38 39 40 41 DE= -1.25D-05 DEPred=-2.45D-05 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4090D-02 6.1830D-01 Trust test= 5.09D-01 RLast= 2.06D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00001 0.00411 0.00618 0.01122 0.01440 Eigenvalues --- 0.01833 0.02142 0.02190 0.02191 0.02229 Eigenvalues --- 0.02269 0.02375 0.02754 0.07044 0.08694 Eigenvalues --- 0.09534 0.12816 0.14055 0.15823 0.15945 Eigenvalues --- 0.15994 0.16078 0.17655 0.18109 0.20865 Eigenvalues --- 0.21919 0.22048 0.23143 0.23461 0.24116 Eigenvalues --- 0.25025 0.26716 0.31262 0.32604 0.34290 Eigenvalues --- 0.34965 0.35343 0.35501 0.35685 0.35885 Eigenvalues --- 0.41779 0.42258 0.43948 0.45842 0.46415 Eigenvalues --- 0.48737 0.49534 0.52173 0.54625 0.93902 Eigenvalues --- 0.98407 Eigenvalue 1 is 9.28D-06 Eigenvector: D1 D2 D3 D5 D4 1 -0.55844 -0.53242 -0.52286 -0.23865 -0.22583 D19 D18 A8 A7 A9 1 -0.07077 -0.06995 -0.04201 -0.03975 0.03176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 RFO step: Lambda=-1.57948907D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83791 0.27044 -0.45790 -0.76977 0.11931 Iteration 1 RMS(Cart)= 0.05411619 RMS(Int)= 0.00302047 Iteration 2 RMS(Cart)= 0.00347964 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71403 0.00008 -0.00055 0.00032 -0.00023 2.71381 R2 2.05628 -0.00007 -0.00003 -0.00025 -0.00028 2.05600 R3 2.06679 -0.00017 0.00097 -0.00089 0.00008 2.06687 R4 2.05792 -0.00035 0.00184 -0.00123 0.00061 2.05852 R5 2.57469 -0.00058 0.00414 -0.00181 0.00234 2.57702 R6 2.66855 -0.00012 0.00047 -0.00061 -0.00014 2.66841 R7 2.63013 0.00021 -0.00232 0.00122 -0.00110 2.62903 R8 2.61347 0.00007 -0.00037 0.00026 -0.00011 2.61336 R9 2.58483 0.00025 -0.00183 0.00084 -0.00098 2.58384 R10 2.64194 -0.00009 0.00082 -0.00049 0.00033 2.64228 R11 2.05138 0.00002 -0.00011 0.00007 -0.00003 2.05135 R12 2.63391 0.00015 -0.00105 0.00077 -0.00028 2.63363 R13 2.78364 -0.00005 0.00102 -0.00034 0.00068 2.78432 R14 2.62230 -0.00023 0.00199 -0.00095 0.00104 2.62334 R15 2.04862 0.00001 -0.00004 0.00002 -0.00002 2.04860 R16 2.04590 -0.00001 0.00005 0.00002 0.00007 2.04597 R17 2.29028 -0.00002 -0.00031 0.00003 -0.00028 2.29000 R18 2.09699 0.00000 -0.00006 0.00003 -0.00003 2.09695 R19 1.82246 0.00004 0.00001 -0.00001 0.00000 1.82246 A1 1.83878 0.00022 -0.00010 0.00053 0.00042 1.83920 A2 1.92476 -0.00017 -0.00062 -0.00124 -0.00185 1.92291 A3 1.94691 0.00006 -0.00046 0.00033 -0.00013 1.94678 A4 1.91011 -0.00002 -0.00008 0.00019 0.00011 1.91022 A5 1.92271 -0.00008 -0.00105 0.00047 -0.00058 1.92213 A6 1.91898 0.00000 0.00218 -0.00025 0.00193 1.92091 A7 2.06537 -0.00026 -0.00994 0.00046 -0.00947 2.05590 A8 2.14848 -0.00007 -0.00777 0.00089 -0.00688 2.14159 A9 2.05230 0.00006 0.00571 -0.00015 0.00556 2.05786 A10 2.08011 0.00001 0.00184 -0.00076 0.00108 2.08120 A11 2.08802 0.00000 -0.00040 0.00049 0.00010 2.08812 A12 2.05768 -0.00006 -0.00141 -0.00005 -0.00147 2.05622 A13 2.13729 0.00005 0.00183 -0.00044 0.00139 2.13868 A14 2.10795 -0.00001 -0.00122 0.00018 -0.00104 2.10691 A15 2.10569 0.00002 0.00117 -0.00027 0.00091 2.10660 A16 2.06936 -0.00000 0.00007 0.00008 0.00015 2.06951 A17 2.08737 0.00001 0.00143 -0.00045 0.00098 2.08835 A18 2.10056 -0.00001 -0.00068 0.00017 -0.00051 2.10006 A19 2.09523 0.00000 -0.00074 0.00028 -0.00047 2.09476 A20 2.09163 0.00002 -0.00050 0.00020 -0.00030 2.09133 A21 2.09337 -0.00001 0.00029 -0.00020 0.00008 2.09345 A22 2.09815 -0.00001 0.00023 0.00000 0.00023 2.09838 A23 2.11084 -0.00002 -0.00113 0.00033 -0.00080 2.11003 A24 2.05343 0.00002 0.00138 -0.00063 0.00075 2.05418 A25 2.11891 -0.00000 -0.00025 0.00030 0.00005 2.11896 A26 2.18153 -0.00001 -0.00026 0.00003 -0.00023 2.18131 A27 1.99946 0.00001 -0.00001 0.00002 0.00000 1.99946 A28 2.10219 0.00000 0.00027 -0.00004 0.00023 2.10242 A29 1.90644 0.00008 0.00062 -0.00018 0.00044 1.90688 D1 -2.96120 -0.00000 -0.08491 0.00001 -0.08490 -3.04610 D2 -0.90174 0.00001 -0.08537 -0.00010 -0.08547 -0.98721 D3 1.23594 -0.00008 -0.08334 -0.00106 -0.08440 1.15154 D4 -0.98951 -0.00003 -0.07417 0.00022 -0.07395 -1.06347 D5 2.22553 -0.00003 -0.07093 0.00066 -0.07027 2.15526 D6 -3.09913 0.00001 0.00385 0.00019 0.00403 -3.09511 D7 0.02225 -0.00000 0.00502 0.00014 0.00515 0.02740 D8 -0.03211 0.00000 0.00071 -0.00024 0.00046 -0.03164 D9 3.08927 -0.00001 0.00188 -0.00029 0.00159 3.09086 D10 3.08823 -0.00000 -0.00363 -0.00047 -0.00411 3.08412 D11 -0.05194 -0.00002 -0.00174 -0.00007 -0.00181 -0.05375 D12 0.01711 0.00001 -0.00008 -0.00011 -0.00020 0.01691 D13 -3.12306 -0.00001 0.00181 0.00029 0.00210 -3.12096 D14 0.02382 -0.00001 -0.00079 0.00067 -0.00012 0.02370 D15 -3.13846 -0.00001 0.00037 0.00054 0.00091 -3.13754 D16 -3.09660 -0.00000 -0.00198 0.00071 -0.00126 -3.09786 D17 0.02431 0.00000 -0.00082 0.00058 -0.00023 0.02408 D18 -3.11877 0.00003 0.00030 0.00034 0.00064 -3.11814 D19 0.00200 0.00002 0.00147 0.00030 0.00178 0.00378 D20 -0.00016 0.00001 0.00018 -0.00072 -0.00054 -0.00070 D21 3.13448 0.00000 0.00084 0.00011 0.00094 3.13543 D22 -3.12149 0.00001 -0.00097 -0.00059 -0.00156 -3.12305 D23 0.01315 -0.00000 -0.00032 0.00024 -0.00008 0.01308 D24 -0.01513 -0.00000 0.00046 0.00036 0.00082 -0.01430 D25 3.13557 -0.00000 -0.00079 -0.00010 -0.00089 3.13468 D26 3.13339 0.00001 -0.00019 -0.00046 -0.00066 3.13274 D27 0.00091 0.00001 -0.00144 -0.00093 -0.00237 -0.00146 D28 0.00925 0.00004 0.00086 0.00103 0.00188 0.01114 D29 -3.13094 -0.00004 0.00129 -0.00012 0.00116 -3.12977 D30 -3.13932 0.00003 0.00152 0.00186 0.00338 -3.13594 D31 0.00368 -0.00005 0.00196 0.00071 0.00266 0.00634 D32 0.00648 -0.00001 -0.00050 0.00005 -0.00046 0.00603 D33 -3.13659 0.00001 -0.00246 -0.00037 -0.00284 -3.13943 D34 3.13894 -0.00001 0.00075 0.00051 0.00126 3.14020 D35 -0.00413 0.00001 -0.00121 0.00009 -0.00112 -0.00525 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.271106 0.001800 NO RMS Displacement 0.055195 0.001200 NO Predicted change in Energy=-1.593853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010331 0.287590 0.117653 2 8 0 0.070276 -0.463297 1.340320 3 6 0 1.153013 -0.277407 2.148283 4 6 0 2.473064 -0.555278 1.730945 5 6 0 3.519556 -0.395997 2.620876 6 6 0 3.281876 0.010053 3.937571 7 6 0 1.976365 0.257824 4.357722 8 6 0 0.924520 0.116514 3.462860 9 1 0 -0.099163 0.304284 3.761207 10 1 0 1.786060 0.566644 5.379305 11 6 0 4.402601 0.169531 4.880672 12 8 0 5.569359 -0.015874 4.610863 13 1 0 4.104532 0.483682 5.902340 14 1 0 4.541369 -0.601080 2.317214 15 8 0 2.657445 -0.998358 0.450623 16 1 0 3.595474 -1.168511 0.304928 17 1 0 -0.964122 0.063369 -0.311163 18 1 0 0.077449 1.358606 0.329059 19 1 0 0.800264 -0.007354 -0.572014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436084 0.000000 3 C 2.397582 1.363701 0.000000 4 C 3.062383 2.436071 1.412062 0.000000 5 C 4.364410 3.679931 2.416182 1.382929 0.000000 6 C 5.037043 4.157421 2.795754 2.417224 1.398232 7 C 4.673795 3.641141 2.417851 2.794244 2.413618 8 C 3.472091 2.360316 1.391221 2.418434 2.775936 9 H 3.645237 2.545307 2.123166 3.387796 3.858222 10 H 5.560221 4.507559 3.398922 3.878300 3.397148 11 C 6.480148 5.630595 4.269136 3.764204 2.491238 12 O 7.154286 6.413778 5.063280 4.262854 2.882053 13 H 7.089678 6.163118 4.835666 4.598006 3.447323 14 H 5.114499 4.578644 3.407970 2.150277 1.085528 15 O 2.961712 2.787704 2.380154 1.367311 2.411653 16 H 3.874087 3.741174 3.187105 1.915564 2.442572 17 H 1.087989 2.018602 3.263015 4.045638 5.376918 18 H 1.093743 2.083753 2.672630 3.371529 4.492122 19 H 1.089323 2.097090 2.756334 2.898639 4.211905 6 7 8 9 10 6 C 0.000000 7 C 1.393655 0.000000 8 C 2.407034 1.388209 0.000000 9 H 3.398397 2.160048 1.082679 0.000000 10 H 2.150780 1.084074 2.148867 2.498227 0.000000 11 C 1.473396 2.483524 3.756334 4.640823 2.693069 12 O 2.384653 3.612284 4.786436 5.740780 3.904251 13 H 2.182065 2.639309 4.024718 4.720984 2.378185 14 H 2.141347 3.388309 3.861223 4.943616 4.281555 15 O 3.683152 4.160202 3.649594 4.500636 5.244086 16 H 3.831899 4.591414 4.331030 5.269282 5.659863 17 H 6.006920 5.521120 4.220551 4.170179 6.340206 18 H 5.010818 4.587780 3.475777 3.594777 5.389947 19 H 5.147335 5.075021 4.038687 4.436540 6.059659 11 12 13 14 15 11 C 0.000000 12 O 1.211815 0.000000 13 H 1.109659 2.015734 0.000000 14 H 2.680376 2.580709 3.771030 0.000000 15 O 4.902536 5.172244 5.831957 2.681633 0.000000 16 H 4.835209 4.875026 5.858320 2.294774 0.964406 17 H 7.467807 8.180404 8.029667 6.136798 3.850108 18 H 6.390462 7.098176 6.931403 5.264951 3.496632 19 H 6.537576 7.043192 7.285367 4.764034 2.340299 16 17 18 19 16 H 0.000000 17 H 4.763089 0.000000 18 H 4.331675 1.781122 0.000000 19 H 3.151272 1.784966 1.788922 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 3.370844 -0.007149 0.625738 2 8 0 2.514077 0.583314 -0.364031 3 6 0 1.166710 0.457156 -0.195612 4 6 0 0.516823 -0.795831 -0.155762 5 6 0 -0.860013 -0.848709 -0.037365 6 6 0 -1.617976 0.325093 0.014922 7 6 0 -0.979197 1.561919 -0.052146 8 6 0 0.404124 1.619974 -0.153020 9 1 0 0.926822 2.566707 -0.204788 10 1 0 -1.562758 2.474904 -0.018500 11 6 0 -3.085101 0.258592 0.133320 12 8 0 -3.730722 -0.764491 0.203822 13 1 0 -3.591326 1.245819 0.154778 14 1 0 -1.376927 -1.802581 -0.001316 15 8 0 1.289620 -1.918937 -0.260440 16 1 0 0.722185 -2.698481 -0.240225 17 1 0 4.379426 0.295069 0.351611 18 1 0 3.129400 0.386829 1.617080 19 1 0 3.292092 -1.093622 0.626103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5963128 0.6774312 0.5525540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.3334625472 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.005354 0.000031 0.001397 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482130960 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0038 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 0.000146223 -0.000150800 0.000062116 2 8 0.000682963 -0.000009240 0.000460432 3 6 -0.000438406 -0.000170544 -0.000440271 4 6 -0.000253594 0.000101870 0.000061241 5 6 0.000041930 0.000027776 0.000213313 6 6 0.000177510 0.000103005 -0.000186533 7 6 -0.000342711 -0.000057300 -0.000119830 8 6 0.000192637 0.000056220 0.000360334 9 1 0.000027452 0.000038374 0.000011737 10 1 0.000012818 0.000031171 0.000005496 11 6 -0.000071596 -0.000086372 0.000017046 12 8 0.000004039 0.000001773 -0.000000091 13 1 0.000015788 0.000040094 -0.000003170 14 1 0.000009146 -0.000033834 0.000013713 15 8 -0.000186160 0.000125256 -0.000268713 16 1 0.000012339 -0.000066065 -0.000054453 17 1 0.000130090 0.000078405 -0.000287541 18 1 0.000046268 -0.000058214 0.000049018 19 1 -0.000206737 0.000028425 0.000106157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682963 RMS 0.000185834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851027 RMS 0.000196760 Search for a local minimum. Step number 42 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 12 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 DE= -4.91D-06 DEPred=-1.59D-06 R= 3.08D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4142D-01 5.3968D-01 Trust test= 3.08D+00 RLast= 1.80D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00016 0.00227 0.00586 0.00817 0.01129 Eigenvalues --- 0.01800 0.02038 0.02146 0.02194 0.02222 Eigenvalues --- 0.02247 0.02332 0.02650 0.04670 0.07454 Eigenvalues --- 0.08651 0.10319 0.13023 0.14321 0.15812 Eigenvalues --- 0.15972 0.16020 0.16086 0.18927 0.19235 Eigenvalues --- 0.21627 0.22001 0.22939 0.23645 0.23705 Eigenvalues --- 0.24886 0.25049 0.29461 0.32321 0.32657 Eigenvalues --- 0.34958 0.35296 0.35501 0.35641 0.35882 Eigenvalues --- 0.37226 0.41794 0.43427 0.45227 0.45823 Eigenvalues --- 0.46712 0.49134 0.49810 0.51913 0.54685 Eigenvalues --- 0.98271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 RFO step: Lambda=-1.74651284D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04938 0.03205 -0.19158 -0.68268 0.84875 RFO-DIIS coefs: -0.05593 Iteration 1 RMS(Cart)= 0.02374621 RMS(Int)= 0.00053780 Iteration 2 RMS(Cart)= 0.00058460 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71381 0.00000 0.00016 -0.00035 -0.00018 2.71362 R2 2.05600 -0.00002 0.00006 -0.00020 -0.00015 2.05585 R3 2.06687 -0.00004 -0.00014 -0.00049 -0.00062 2.06625 R4 2.05852 -0.00023 -0.00065 -0.00126 -0.00190 2.05662 R5 2.57702 -0.00085 -0.00177 -0.00154 -0.00332 2.57370 R6 2.66841 -0.00038 0.00003 -0.00081 -0.00078 2.66763 R7 2.62903 0.00017 0.00086 0.00023 0.00108 2.63011 R8 2.61336 0.00011 0.00013 0.00013 0.00025 2.61361 R9 2.58384 0.00026 0.00075 0.00043 0.00118 2.58502 R10 2.64228 -0.00006 -0.00029 -0.00018 -0.00047 2.64181 R11 2.05135 0.00001 0.00004 0.00005 0.00009 2.05144 R12 2.63363 0.00017 0.00034 0.00035 0.00069 2.63432 R13 2.78432 -0.00004 -0.00038 -0.00020 -0.00058 2.78374 R14 2.62334 -0.00027 -0.00080 -0.00050 -0.00131 2.62203 R15 2.04860 0.00001 0.00001 0.00002 0.00004 2.04864 R16 2.04597 -0.00002 -0.00004 -0.00002 -0.00006 2.04591 R17 2.29000 0.00000 0.00012 0.00001 0.00013 2.29013 R18 2.09695 0.00000 0.00003 -0.00001 0.00002 2.09698 R19 1.82246 0.00003 0.00003 0.00002 0.00005 1.82252 A1 1.83920 0.00049 0.00026 0.00089 0.00115 1.84035 A2 1.92291 -0.00014 0.00104 -0.00081 0.00023 1.92314 A3 1.94678 -0.00007 0.00028 0.00011 0.00039 1.94717 A4 1.91022 -0.00002 -0.00029 0.00048 0.00019 1.91042 A5 1.92213 -0.00023 -0.00052 -0.00057 -0.00109 1.92104 A6 1.92091 -0.00001 -0.00074 -0.00006 -0.00080 1.92011 A7 2.05590 -0.00076 0.00433 -0.00104 0.00329 2.05919 A8 2.14159 -0.00067 0.00328 -0.00136 0.00191 2.14351 A9 2.05786 0.00051 -0.00267 0.00123 -0.00143 2.05643 A10 2.08120 0.00016 -0.00050 0.00016 -0.00033 2.08086 A11 2.08812 -0.00002 -0.00003 0.00005 0.00002 2.08814 A12 2.05622 -0.00034 0.00067 -0.00070 -0.00003 2.05619 A13 2.13868 0.00037 -0.00066 0.00065 -0.00000 2.13868 A14 2.10691 -0.00007 0.00046 -0.00004 0.00041 2.10733 A15 2.10660 0.00004 -0.00023 -0.00009 -0.00032 2.10628 A16 2.06951 0.00003 -0.00023 0.00014 -0.00010 2.06942 A17 2.08835 0.00003 -0.00042 -0.00012 -0.00053 2.08782 A18 2.10006 0.00001 0.00017 0.00004 0.00021 2.10027 A19 2.09476 -0.00005 0.00024 0.00007 0.00031 2.09508 A20 2.09133 -0.00000 0.00019 0.00005 0.00024 2.09157 A21 2.09345 -0.00001 -0.00003 -0.00003 -0.00006 2.09339 A22 2.09838 0.00001 -0.00017 -0.00002 -0.00019 2.09819 A23 2.11003 -0.00010 0.00031 -0.00011 0.00020 2.11023 A24 2.05418 0.00008 -0.00011 -0.00011 -0.00021 2.05397 A25 2.11896 0.00002 -0.00021 0.00022 0.00002 2.11898 A26 2.18131 -0.00001 0.00010 -0.00009 0.00000 2.18131 A27 1.99946 0.00002 0.00003 -0.00003 0.00000 1.99946 A28 2.10242 -0.00001 -0.00013 0.00012 -0.00001 2.10241 A29 1.90688 0.00012 -0.00004 0.00036 0.00032 1.90720 D1 -3.04610 -0.00009 0.03321 -0.00054 0.03267 -3.01343 D2 -0.98721 0.00009 0.03355 0.00011 0.03366 -0.95355 D3 1.15154 -0.00007 0.03353 -0.00045 0.03308 1.18462 D4 -1.06347 0.00023 0.03440 0.00069 0.03509 -1.02838 D5 2.15526 0.00015 0.03267 0.00019 0.03286 2.18812 D6 -3.09511 -0.00003 -0.00105 -0.00072 -0.00176 -3.09687 D7 0.02740 0.00001 -0.00177 -0.00040 -0.00216 0.02523 D8 -0.03164 0.00006 0.00063 -0.00017 0.00046 -0.03119 D9 3.09086 0.00010 -0.00010 0.00015 0.00005 3.09091 D10 3.08412 0.00000 0.00165 0.00078 0.00243 3.08655 D11 -0.05375 -0.00001 0.00047 0.00008 0.00056 -0.05319 D12 0.01691 -0.00003 -0.00019 0.00037 0.00018 0.01709 D13 -3.12096 -0.00004 -0.00137 -0.00033 -0.00169 -3.12265 D14 0.02370 -0.00006 -0.00092 -0.00037 -0.00129 0.02241 D15 -3.13754 -0.00003 -0.00099 -0.00016 -0.00115 -3.13870 D16 -3.09786 -0.00009 -0.00018 -0.00069 -0.00087 -3.09873 D17 0.02408 -0.00006 -0.00025 -0.00048 -0.00073 0.02335 D18 -3.11814 0.00002 0.00009 0.00247 0.00256 -3.11558 D19 0.00378 0.00005 -0.00065 0.00279 0.00214 0.00592 D20 -0.00070 0.00002 0.00078 0.00072 0.00150 0.00080 D21 3.13543 0.00001 -0.00022 -0.00010 -0.00031 3.13511 D22 -3.12305 -0.00001 0.00085 0.00051 0.00137 -3.12168 D23 0.01308 -0.00003 -0.00015 -0.00030 -0.00044 0.01263 D24 -0.01430 0.00001 -0.00034 -0.00052 -0.00086 -0.01516 D25 3.13468 0.00001 0.00019 0.00026 0.00045 3.13513 D26 3.13274 0.00003 0.00066 0.00029 0.00095 3.13369 D27 -0.00146 0.00003 0.00118 0.00107 0.00226 0.00079 D28 0.01114 0.00001 0.00115 -0.00291 -0.00176 0.00937 D29 -3.12977 -0.00003 0.00008 -0.00072 -0.00064 -3.13041 D30 -3.13594 -0.00001 0.00014 -0.00373 -0.00359 -3.13953 D31 0.00634 -0.00005 -0.00093 -0.00154 -0.00247 0.00387 D32 0.00603 -0.00001 0.00005 -0.00002 0.00003 0.00605 D33 -3.13943 0.00001 0.00127 0.00070 0.00197 -3.13746 D34 3.14020 -0.00001 -0.00048 -0.00080 -0.00128 3.13893 D35 -0.00525 0.00000 0.00075 -0.00008 0.00067 -0.00458 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.118841 0.001800 NO RMS Displacement 0.023776 0.001200 NO Predicted change in Energy=-5.035897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017092 0.275433 0.110330 2 8 0 0.065068 -0.450678 1.348281 3 6 0 1.148893 -0.270628 2.153143 4 6 0 2.468414 -0.542468 1.731569 5 6 0 3.516341 -0.386707 2.620641 6 6 0 3.280990 0.011278 3.939951 7 6 0 1.975290 0.252901 4.364285 8 6 0 0.922400 0.114531 3.471265 9 1 0 -0.100926 0.299426 3.772500 10 1 0 1.786308 0.555929 5.387866 11 6 0 4.403060 0.166535 4.881676 12 8 0 5.569437 -0.017599 4.609060 13 1 0 4.106597 0.474986 5.905560 14 1 0 4.537873 -0.588437 2.313630 15 8 0 2.651399 -0.977120 0.447499 16 1 0 3.589236 -1.146303 0.299264 17 1 0 -0.973988 0.087940 -0.297293 18 1 0 0.138014 1.346164 0.295975 19 1 0 0.778770 -0.070241 -0.585939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435987 0.000000 3 C 2.398382 1.361946 0.000000 4 C 3.050632 2.435447 1.411650 0.000000 5 C 4.357159 3.678896 2.415955 1.383062 0.000000 6 C 5.038730 4.155997 2.796067 2.417409 1.397985 7 C 4.683073 3.638716 2.417884 2.794097 2.413344 8 C 3.484444 2.358292 1.391794 2.418335 2.775487 9 H 3.664150 2.543040 2.123518 3.387579 3.857742 10 H 5.573257 4.504906 3.398960 3.878177 3.396927 11 C 6.481845 5.628855 4.269146 3.764135 2.490908 12 O 7.152130 6.412356 5.063276 4.262838 2.881884 13 H 7.095671 6.161136 4.835761 4.597940 3.446971 14 H 5.102770 4.577866 3.407630 2.150249 1.085578 15 O 2.936349 2.788845 2.380310 1.367933 2.412314 16 H 3.849316 3.742203 3.187310 1.916339 2.443582 17 H 1.087911 2.019322 3.261875 4.045223 5.376122 18 H 1.093413 2.083581 2.661759 3.325451 4.451967 19 H 1.088317 2.096499 2.771229 2.906671 4.228073 6 7 8 9 10 6 C 0.000000 7 C 1.394021 0.000000 8 C 2.406922 1.387519 0.000000 9 H 3.398297 2.159408 1.082647 0.000000 10 H 2.151087 1.084094 2.148146 2.497369 0.000000 11 C 1.473089 2.483792 3.755923 4.640455 2.693557 12 O 2.384435 3.612614 4.786125 5.740501 3.904809 13 H 2.181804 2.639568 4.024280 4.720594 2.378718 14 H 2.141106 3.388196 3.860819 4.943183 4.281543 15 O 3.683821 4.160683 3.650246 4.501166 5.244602 16 H 3.832703 4.592057 4.331663 5.269800 5.660567 17 H 6.005410 5.518674 4.218889 4.167755 6.337136 18 H 4.993874 4.595862 3.494946 3.638541 5.410056 19 H 5.172178 5.103018 4.063947 4.461671 6.090449 11 12 13 14 15 11 C 0.000000 12 O 1.211883 0.000000 13 H 1.109672 2.015801 0.000000 14 H 2.680115 2.580500 3.770786 0.000000 15 O 4.902875 5.172448 5.832378 2.681847 0.000000 16 H 4.835737 4.875399 5.858907 2.295386 0.964435 17 H 7.465959 8.179233 8.027299 6.136369 3.851299 18 H 6.372660 7.068445 6.926474 5.212712 3.426034 19 H 6.564019 7.066914 7.315139 4.775655 2.323179 16 17 18 19 16 H 0.000000 17 H 4.764688 0.000000 18 H 4.257151 1.780911 0.000000 19 H 3.136911 1.783396 1.787329 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 3.371975 -0.024237 0.611517 2 8 0 2.510831 0.598255 -0.354400 3 6 0 1.165336 0.464989 -0.190753 4 6 0 0.519807 -0.789867 -0.153533 5 6 0 -0.857173 -0.847572 -0.037525 6 6 0 -1.619428 0.323074 0.016477 7 6 0 -0.984451 1.562389 -0.048290 8 6 0 0.398085 1.625396 -0.147455 9 1 0 0.917648 2.574007 -0.195578 10 1 0 -1.571000 2.473415 -0.012919 11 6 0 -3.086229 0.251172 0.131873 12 8 0 -3.728595 -0.774415 0.196655 13 1 0 -3.595883 1.236594 0.155662 14 1 0 -1.370715 -1.803433 -0.004607 15 8 0 1.296902 -1.910708 -0.258796 16 1 0 0.732131 -2.692315 -0.242776 17 1 0 4.375736 0.316747 0.367088 18 1 0 3.110014 0.307600 1.619888 19 1 0 3.321425 -1.109733 0.551703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6015780 0.6777934 0.5524220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4857024338 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002677 0.000026 -0.000827 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482133697 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0038 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 -0.000212670 -0.000001730 -0.000088090 2 8 -0.000171881 -0.000079428 0.000111372 3 6 -0.000003106 -0.000026389 -0.000022014 4 6 0.000134988 0.000024906 0.000043769 5 6 0.000084021 0.000022295 -0.000057096 6 6 -0.000034623 0.000017951 -0.000037138 7 6 0.000016626 0.000023712 0.000014107 8 6 -0.000016902 0.000013573 0.000039911 9 1 -0.000000148 0.000001717 0.000000860 10 1 0.000026962 0.000007456 0.000006468 11 6 -0.000058045 -0.000177495 0.000054861 12 8 0.000036786 0.000058556 0.000003244 13 1 0.000026016 0.000068699 -0.000011037 14 1 -0.000009479 -0.000003161 0.000011618 15 8 0.000076420 -0.000023196 0.000020274 16 1 0.000008300 -0.000022700 0.000017312 17 1 -0.000051450 0.000047403 -0.000054165 18 1 -0.000004443 0.000097720 0.000068040 19 1 0.000152626 -0.000049888 -0.000122295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212670 RMS 0.000067500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276746 RMS 0.000077123 Search for a local minimum. Step number 43 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 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 DE= -2.74D-06 DEPred=-5.04D-06 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.3784D-01 2.2689D-01 Trust test= 5.44D-01 RLast= 7.56D-02 DXMaxT set to 2.27D-01 ITU= 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00000 0.00104 0.00529 0.00865 0.01159 Eigenvalues --- 0.01403 0.01995 0.02141 0.02182 0.02225 Eigenvalues --- 0.02231 0.02307 0.02732 0.05737 0.06931 Eigenvalues --- 0.08285 0.11167 0.13471 0.15311 0.15771 Eigenvalues --- 0.15999 0.16039 0.16092 0.17029 0.20481 Eigenvalues --- 0.21681 0.22054 0.22708 0.23573 0.24139 Eigenvalues --- 0.25072 0.27018 0.29877 0.32007 0.32276 Eigenvalues --- 0.32723 0.34922 0.35299 0.35500 0.35662 Eigenvalues --- 0.35886 0.42058 0.43392 0.44143 0.45524 Eigenvalues --- 0.46548 0.48933 0.49383 0.54513 0.55194 Eigenvalues --- 0.98241 Eigenvalue 1 is 4.58D-08 Eigenvector: D1 D2 D3 D19 D5 1 0.56879 0.51002 0.47962 0.18468 0.15079 D18 D4 D7 D9 D10 1 0.13412 0.13240 0.12428 0.10591 -0.08820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 RFO step: Lambda=-1.13601796D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.43379 0.82890 -0.99697 -0.14087 0.30711 RFO-DIIS coefs: -0.43197 0.00000 Iteration 1 RMS(Cart)= 0.05705379 RMS(Int)= 0.00340351 Iteration 2 RMS(Cart)= 0.00395970 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71362 0.00022 -0.00039 0.00087 0.00048 2.71410 R2 2.05585 0.00006 -0.00040 0.00060 0.00020 2.05605 R3 2.06625 0.00011 -0.00019 0.00135 0.00116 2.06741 R4 2.05662 0.00020 -0.00000 0.00201 0.00201 2.05863 R5 2.57370 0.00028 0.00130 0.00125 0.00255 2.57625 R6 2.66763 0.00027 -0.00066 0.00091 0.00025 2.66788 R7 2.63011 0.00008 -0.00085 -0.00077 -0.00162 2.62849 R8 2.61361 0.00002 -0.00004 -0.00006 -0.00010 2.61351 R9 2.58502 -0.00001 -0.00069 -0.00067 -0.00136 2.58366 R10 2.64181 -0.00001 0.00021 0.00018 0.00039 2.64220 R11 2.05144 -0.00001 0.00000 -0.00016 -0.00016 2.05129 R12 2.63432 -0.00003 -0.00001 -0.00066 -0.00066 2.63365 R13 2.78374 0.00003 0.00054 0.00032 0.00086 2.78459 R14 2.62203 0.00004 0.00069 0.00042 0.00111 2.62314 R15 2.04864 0.00000 -0.00001 0.00001 0.00000 2.04864 R16 2.04591 0.00000 0.00007 0.00001 0.00009 2.04599 R17 2.29013 0.00003 -0.00028 0.00005 -0.00023 2.28990 R18 2.09698 0.00000 -0.00002 0.00000 -0.00002 2.09696 R19 1.82252 0.00001 -0.00001 -0.00001 -0.00001 1.82250 A1 1.84035 0.00011 0.00088 0.00194 0.00282 1.84317 A2 1.92314 -0.00011 -0.00217 0.00012 -0.00205 1.92109 A3 1.94717 0.00001 -0.00012 -0.00068 -0.00080 1.94637 A4 1.91042 -0.00003 0.00066 0.00001 0.00067 1.91109 A5 1.92104 0.00000 -0.00135 -0.00110 -0.00244 1.91860 A6 1.92011 0.00002 0.00201 -0.00020 0.00181 1.92192 A7 2.05919 0.00010 -0.01007 -0.00030 -0.01037 2.04882 A8 2.14351 0.00027 -0.00784 -0.00004 -0.00788 2.13562 A9 2.05643 -0.00014 0.00648 0.00014 0.00662 2.06305 A10 2.08086 -0.00013 0.00116 0.00001 0.00117 2.08203 A11 2.08814 0.00004 0.00015 0.00007 0.00022 2.08837 A12 2.05619 0.00011 -0.00192 0.00008 -0.00184 2.05435 A13 2.13868 -0.00015 0.00179 -0.00017 0.00162 2.14030 A14 2.10733 -0.00001 -0.00103 -0.00043 -0.00146 2.10587 A15 2.10628 0.00001 0.00088 0.00032 0.00120 2.10748 A16 2.06942 -0.00000 0.00017 0.00010 0.00027 2.06969 A17 2.08782 0.00003 0.00086 0.00039 0.00125 2.08906 A18 2.10027 0.00002 -0.00050 0.00022 -0.00028 2.09998 A19 2.09508 -0.00005 -0.00035 -0.00061 -0.00095 2.09412 A20 2.09157 0.00003 -0.00023 0.00006 -0.00016 2.09141 A21 2.09339 -0.00004 0.00010 -0.00039 -0.00029 2.09310 A22 2.09819 0.00001 0.00014 0.00033 0.00046 2.09865 A23 2.11023 0.00004 -0.00089 -0.00008 -0.00097 2.10926 A24 2.05397 -0.00002 0.00074 0.00031 0.00105 2.05502 A25 2.11898 -0.00002 0.00015 -0.00024 -0.00009 2.11890 A26 2.18131 0.00003 -0.00026 0.00014 -0.00012 2.18119 A27 1.99946 0.00001 -0.00002 0.00020 0.00018 1.99964 A28 2.10241 -0.00003 0.00028 -0.00033 -0.00005 2.10236 A29 1.90720 -0.00002 0.00053 -0.00020 0.00033 1.90753 D1 -3.01343 0.00003 -0.09376 -0.00038 -0.09414 -3.10757 D2 -0.95355 -0.00000 -0.09358 0.00078 -0.09281 -1.04636 D3 1.18462 -0.00005 -0.09262 0.00013 -0.09249 1.09213 D4 -1.02838 -0.00010 -0.07448 0.00048 -0.07400 -1.10238 D5 2.18812 -0.00009 -0.07144 -0.00124 -0.07268 2.11544 D6 -3.09687 0.00001 0.00339 -0.00067 0.00271 -3.09416 D7 0.02523 -0.00002 0.00463 -0.00149 0.00313 0.02836 D8 -0.03119 0.00000 0.00052 0.00108 0.00160 -0.02959 D9 3.09091 -0.00003 0.00176 0.00025 0.00202 3.09293 D10 3.08655 0.00001 -0.00329 0.00085 -0.00245 3.08410 D11 -0.05319 0.00001 -0.00125 0.00064 -0.00061 -0.05380 D12 0.01709 -0.00000 0.00004 -0.00081 -0.00077 0.01633 D13 -3.12265 -0.00001 0.00208 -0.00101 0.00108 -3.12158 D14 0.02241 0.00001 -0.00055 -0.00032 -0.00087 0.02154 D15 -3.13870 -0.00001 0.00073 -0.00107 -0.00034 -3.13904 D16 -3.09873 0.00003 -0.00181 0.00054 -0.00127 -3.10000 D17 0.02335 0.00001 -0.00053 -0.00021 -0.00074 0.02261 D18 -3.11558 0.00003 0.00012 0.00122 0.00134 -3.11424 D19 0.00592 0.00001 0.00137 0.00038 0.00175 0.00767 D20 0.00080 -0.00001 -0.00002 -0.00073 -0.00075 0.00004 D21 3.13511 -0.00001 0.00106 -0.00053 0.00053 3.13564 D22 -3.12168 0.00001 -0.00128 0.00000 -0.00128 -3.12297 D23 0.01263 0.00000 -0.00020 0.00020 0.00000 0.01263 D24 -0.01516 0.00001 0.00060 0.00101 0.00161 -0.01355 D25 3.13513 0.00001 -0.00088 0.00062 -0.00026 3.13487 D26 3.13369 0.00001 -0.00048 0.00081 0.00033 3.13402 D27 0.00079 0.00001 -0.00196 0.00042 -0.00154 -0.00075 D28 0.00937 0.00006 0.00042 0.00062 0.00104 0.01042 D29 -3.13041 -0.00007 0.00085 -0.00172 -0.00086 -3.13128 D30 -3.13953 0.00005 0.00152 0.00082 0.00234 -3.13719 D31 0.00387 -0.00007 0.00194 -0.00151 0.00043 0.00430 D32 0.00605 -0.00001 -0.00060 -0.00024 -0.00085 0.00521 D33 -3.13746 -0.00000 -0.00272 -0.00003 -0.00276 -3.14021 D34 3.13893 -0.00000 0.00088 0.00015 0.00102 3.13995 D35 -0.00458 0.00000 -0.00124 0.00036 -0.00089 -0.00547 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.290647 0.001800 NO RMS Displacement 0.058369 0.001200 NO Predicted change in Energy=-2.279835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008661 0.302064 0.129714 2 8 0 0.077075 -0.479715 1.332596 3 6 0 1.154624 -0.287198 2.145241 4 6 0 2.474076 -0.570319 1.730487 5 6 0 3.520693 -0.407529 2.619758 6 6 0 3.282284 0.009924 3.932706 7 6 0 1.977156 0.264598 4.349955 8 6 0 0.925432 0.117961 3.455973 9 1 0 -0.097976 0.310213 3.752449 10 1 0 1.787406 0.582419 5.368898 11 6 0 4.402263 0.173748 4.876178 12 8 0 5.568686 -0.018032 4.609636 13 1 0 4.104027 0.498545 5.894466 14 1 0 4.542296 -0.617736 2.319025 15 8 0 2.655722 -1.021768 0.452803 16 1 0 3.592574 -1.198776 0.307553 17 1 0 -0.929498 0.024901 -0.346540 18 1 0 -0.007410 1.368079 0.375177 19 1 0 0.842177 0.083562 -0.536810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436240 0.000000 3 C 2.392239 1.363293 0.000000 4 C 3.066235 2.431489 1.411783 0.000000 5 C 4.363280 3.677024 2.416181 1.383009 0.000000 6 C 5.026400 4.156162 2.794682 2.416537 1.398191 7 C 4.656910 3.642632 2.416982 2.793856 2.414092 8 C 3.455194 2.363400 1.390936 2.418539 2.776829 9 H 3.624313 2.551533 2.123447 3.388085 3.859134 10 H 5.539998 4.510554 3.398325 3.877932 3.397360 11 C 6.469090 5.629498 4.268214 3.763897 2.491281 12 O 7.147450 6.411703 5.062572 4.262762 2.881943 13 H 7.074107 6.163116 4.834569 4.597601 3.447456 14 H 5.117906 4.574964 3.408193 2.150851 1.085495 15 O 2.977222 2.777999 2.378494 1.367215 2.412708 16 H 3.889547 3.731822 3.186168 1.915917 2.444900 17 H 1.088017 2.021713 3.263425 4.031456 5.365643 18 H 1.094028 2.082819 2.687637 3.428122 4.542955 19 H 1.089379 2.096984 2.725524 2.869022 4.168878 6 7 8 9 10 6 C 0.000000 7 C 1.393669 0.000000 8 C 2.407010 1.388103 0.000000 9 H 3.398356 2.159924 1.082692 0.000000 10 H 2.150595 1.084094 2.148954 2.498333 0.000000 11 C 1.473544 2.483205 3.756122 4.640425 2.692074 12 O 2.384670 3.611980 4.786360 5.740521 3.903217 13 H 2.182318 2.638906 4.024246 4.720226 2.376971 14 H 2.141391 3.388677 3.862073 4.944484 4.281532 15 O 3.683299 4.159686 3.648550 4.499410 5.243604 16 H 3.833924 4.592609 4.331281 5.269205 5.661140 17 H 6.004271 5.528396 4.231847 4.192200 6.352844 18 H 5.032165 4.577667 3.453157 3.540233 5.364315 19 H 5.092751 5.020102 3.993799 4.396931 6.001642 11 12 13 14 15 11 C 0.000000 12 O 1.211762 0.000000 13 H 1.109661 2.015656 0.000000 14 H 2.680502 2.580701 3.771199 0.000000 15 O 4.903664 5.174177 5.832721 2.684248 0.000000 16 H 4.838570 4.879251 5.861406 2.299043 0.964428 17 H 7.465026 8.172632 8.031865 6.120355 3.819459 18 H 6.413319 7.137562 6.937042 5.331213 3.579059 19 H 6.479412 6.988284 7.223100 4.726361 2.343082 16 17 18 19 16 H 0.000000 17 H 4.730154 0.000000 18 H 4.421900 1.781923 0.000000 19 H 3.149923 1.782829 1.789833 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 3.361563 0.011307 0.643580 2 8 0 2.515359 0.565546 -0.376000 3 6 0 1.167901 0.450922 -0.203412 4 6 0 0.515532 -0.800286 -0.158429 5 6 0 -0.861269 -0.850172 -0.037418 6 6 0 -1.615435 0.326019 0.014971 7 6 0 -0.973861 1.561225 -0.055468 8 6 0 0.409164 1.615911 -0.160750 9 1 0 0.933808 2.561389 -0.215917 10 1 0 -1.555466 2.475469 -0.021488 11 6 0 -3.082660 0.264133 0.136432 12 8 0 -3.731164 -0.756934 0.208759 13 1 0 -3.585878 1.252869 0.159250 14 1 0 -1.380872 -1.802442 0.001251 15 8 0 1.287768 -1.923850 -0.261068 16 1 0 0.720336 -2.703430 -0.241125 17 1 0 4.379702 0.238076 0.334148 18 1 0 3.156211 0.492449 1.604429 19 1 0 3.230843 -1.066831 0.728885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5915681 0.6779981 0.5534778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4461684397 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= 345 RedAO= T EigKep= 1.67D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.005692 0.000068 0.001416 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482126482 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0038 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 0.000147853 0.000004047 0.000078014 2 8 0.000008685 -0.000033971 -0.000119847 3 6 -0.000024213 0.000004794 -0.000143011 4 6 -0.000022961 -0.000077078 0.000034336 5 6 -0.000009830 0.000004785 0.000062071 6 6 0.000117557 0.000067424 -0.000034497 7 6 -0.000100809 -0.000018771 0.000070005 8 6 -0.000034648 0.000071452 0.000165247 9 1 0.000004779 0.000009550 0.000009316 10 1 0.000002744 0.000015035 -0.000001231 11 6 -0.000015121 0.000006377 -0.000008101 12 8 0.000002224 -0.000021859 0.000003415 13 1 -0.000003543 0.000001988 -0.000005103 14 1 0.000009399 -0.000020657 -0.000005655 15 8 -0.000087336 0.000165689 -0.000167326 16 1 -0.000004274 -0.000037293 -0.000015829 17 1 0.000032412 0.000036936 0.000034082 18 1 0.000045779 -0.000164968 -0.000047978 19 1 -0.000068696 -0.000013481 0.000092091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167326 RMS 0.000067536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379115 RMS 0.000091383 Search for a local minimum. Step number 44 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 15 16 19 17 20 25 24 26 27 31 33 35 36 34 37 38 39 40 41 42 43 44 DE= 7.22D-06 DEPred=-2.28D-06 R=-3.16D+00 Trust test=-3.16D+00 RLast= 1.93D-01 DXMaxT set to 1.13D-01 ITU= -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00000 0.00151 0.00577 0.00864 0.01010 Eigenvalues --- 0.01560 0.02012 0.02133 0.02178 0.02225 Eigenvalues --- 0.02236 0.02303 0.02615 0.06112 0.06768 Eigenvalues --- 0.09128 0.09652 0.11798 0.14673 0.15344 Eigenvalues --- 0.15947 0.15994 0.16084 0.16508 0.18906 Eigenvalues --- 0.21750 0.21986 0.22586 0.23062 0.23577 Eigenvalues --- 0.24759 0.25053 0.28806 0.31421 0.32140 Eigenvalues --- 0.32674 0.34920 0.35297 0.35499 0.35653 Eigenvalues --- 0.35863 0.41262 0.42324 0.43346 0.45041 Eigenvalues --- 0.46457 0.48892 0.49431 0.53709 0.54569 Eigenvalues --- 0.98248 Eigenvalue 1 is 4.07D-07 Eigenvector: D4 D5 D19 D18 D7 1 -0.41105 -0.40271 0.34700 0.24916 0.24414 D9 D3 D2 D1 D6 1 0.23790 -0.23387 -0.21898 -0.18629 0.14908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.94063515D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42451 0.57549 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02366188 RMS(Int)= 0.00039138 Iteration 2 RMS(Cart)= 0.00043786 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71410 -0.00021 -0.00027 -0.00431 -0.00459 2.70951 R2 2.05605 -0.00005 -0.00011 -0.00057 -0.00068 2.05537 R3 2.06741 -0.00017 -0.00067 -0.00370 -0.00437 2.06305 R4 2.05863 -0.00011 -0.00116 -0.00047 -0.00162 2.05700 R5 2.57625 -0.00013 -0.00146 0.00567 0.00421 2.58046 R6 2.66788 -0.00012 -0.00014 -0.00152 -0.00166 2.66622 R7 2.62849 0.00019 0.00093 -0.00590 -0.00497 2.62352 R8 2.61351 0.00005 0.00006 -0.00135 -0.00129 2.61221 R9 2.58366 0.00012 0.00078 -0.00256 -0.00178 2.58188 R10 2.64220 0.00004 -0.00022 0.00146 0.00124 2.64344 R11 2.05129 0.00001 0.00009 -0.00032 -0.00023 2.05106 R12 2.63365 0.00013 0.00038 -0.00269 -0.00231 2.63134 R13 2.78459 -0.00002 -0.00049 0.00054 0.00005 2.78464 R14 2.62314 0.00001 -0.00064 0.00311 0.00248 2.62561 R15 2.04864 0.00000 -0.00000 -0.00010 -0.00010 2.04854 R16 2.04599 -0.00000 -0.00005 0.00024 0.00019 2.04619 R17 2.28990 0.00000 0.00013 -0.00000 0.00013 2.29003 R18 2.09696 -0.00000 0.00001 -0.00041 -0.00040 2.09655 R19 1.82250 0.00001 0.00001 -0.00044 -0.00043 1.82207 A1 1.84317 0.00003 -0.00162 -0.00576 -0.00740 1.83577 A2 1.92109 0.00002 0.00118 -0.00420 -0.00304 1.91806 A3 1.94637 -0.00008 0.00046 -0.00693 -0.00649 1.93988 A4 1.91109 0.00001 -0.00039 0.00100 0.00059 1.91168 A5 1.91860 0.00003 0.00140 0.01201 0.01341 1.93200 A6 1.92192 -0.00000 -0.00104 0.00369 0.00263 1.92455 A7 2.04882 -0.00038 0.00597 -0.01403 -0.00807 2.04075 A8 2.13562 -0.00030 0.00454 -0.00857 -0.00402 2.13160 A9 2.06305 0.00022 -0.00381 0.00722 0.00342 2.06647 A10 2.08203 0.00008 -0.00067 0.00133 0.00063 2.08266 A11 2.08837 -0.00001 -0.00013 0.00020 0.00002 2.08839 A12 2.05435 -0.00018 0.00106 -0.00177 -0.00072 2.05363 A13 2.14030 0.00020 -0.00093 0.00178 0.00084 2.14114 A14 2.10587 -0.00000 0.00084 -0.00083 -0.00000 2.10586 A15 2.10748 -0.00001 -0.00069 -0.00243 -0.00312 2.10436 A16 2.06969 0.00001 -0.00016 0.00330 0.00316 2.07284 A17 2.08906 0.00002 -0.00072 0.00048 -0.00025 2.08881 A18 2.09998 -0.00001 0.00016 0.00108 0.00125 2.10123 A19 2.09412 -0.00001 0.00055 -0.00154 -0.00098 2.09314 A20 2.09141 -0.00002 0.00009 -0.00116 -0.00108 2.09033 A21 2.09310 0.00001 0.00017 -0.00131 -0.00113 2.09197 A22 2.09865 0.00001 -0.00027 0.00248 0.00223 2.10088 A23 2.10926 -0.00006 0.00056 0.00041 0.00094 2.11020 A24 2.05502 0.00004 -0.00060 -0.00347 -0.00407 2.05095 A25 2.11890 0.00002 0.00005 0.00304 0.00310 2.12200 A26 2.18119 0.00000 0.00007 -0.00098 -0.00091 2.18027 A27 1.99964 -0.00001 -0.00010 0.00008 -0.00002 1.99961 A28 2.10236 0.00000 0.00003 0.00089 0.00092 2.10328 A29 1.90753 0.00005 -0.00019 -0.00032 -0.00051 1.90702 D1 -3.10757 0.00004 0.05418 -0.00090 0.05326 -3.05431 D2 -1.04636 0.00008 0.05341 -0.00511 0.04830 -0.99806 D3 1.09213 0.00003 0.05323 -0.00810 0.04514 1.13727 D4 -1.10238 0.00021 0.04259 -0.03577 0.00682 -1.09556 D5 2.11544 0.00018 0.04183 -0.03547 0.00635 2.12179 D6 -3.09416 0.00001 -0.00156 0.01778 0.01622 -3.07794 D7 0.02836 0.00007 -0.00180 0.02957 0.02776 0.05613 D8 -0.02959 0.00004 -0.00092 0.01772 0.01680 -0.01279 D9 3.09293 0.00010 -0.00116 0.02951 0.02834 3.12127 D10 3.08410 -0.00002 0.00141 -0.01691 -0.01549 3.06861 D11 -0.05380 -0.00001 0.00035 -0.01036 -0.01002 -0.06382 D12 0.01633 -0.00003 0.00044 -0.01616 -0.01572 0.00060 D13 -3.12158 -0.00002 -0.00062 -0.00962 -0.01025 -3.13183 D14 0.02154 -0.00003 0.00050 -0.00535 -0.00484 0.01670 D15 -3.13904 -0.00000 0.00020 -0.00268 -0.00248 -3.14152 D16 -3.10000 -0.00009 0.00073 -0.01770 -0.01697 -3.11697 D17 0.02261 -0.00007 0.00043 -0.01503 -0.01461 0.00800 D18 -3.11424 -0.00001 -0.00077 0.03230 0.03153 -3.08271 D19 0.00767 0.00006 -0.00101 0.04444 0.04343 0.05111 D20 0.00004 0.00001 0.00043 -0.00884 -0.00840 -0.00836 D21 3.13564 0.00000 -0.00030 -0.00561 -0.00592 3.12973 D22 -3.12297 -0.00002 0.00074 -0.01139 -0.01066 -3.13362 D23 0.01263 -0.00003 -0.00000 -0.00817 -0.00817 0.00446 D24 -0.01355 0.00000 -0.00093 0.01055 0.00962 -0.00394 D25 3.13487 0.00001 0.00015 0.00765 0.00779 -3.14052 D26 3.13402 0.00001 -0.00019 0.00732 0.00713 3.14115 D27 -0.00075 0.00001 0.00089 0.00442 0.00531 0.00456 D28 0.01042 -0.00002 -0.00060 -0.01002 -0.01062 -0.00020 D29 -3.13128 0.00000 0.00050 -0.00412 -0.00362 -3.13490 D30 -3.13719 -0.00002 -0.00135 -0.00677 -0.00812 3.13788 D31 0.00430 -0.00001 -0.00025 -0.00088 -0.00113 0.00318 D32 0.00521 0.00001 0.00049 0.00205 0.00254 0.00774 D33 -3.14021 -0.00001 0.00159 -0.00475 -0.00318 3.13980 D34 3.13995 0.00000 -0.00059 0.00495 0.00436 -3.13888 D35 -0.00547 -0.00001 0.00051 -0.00185 -0.00135 -0.00683 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.109677 0.001800 NO RMS Displacement 0.023654 0.001200 NO Predicted change in Energy=-1.461374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013157 0.283237 0.128497 2 8 0 0.075844 -0.489694 1.334510 3 6 0 1.153476 -0.281700 2.146967 4 6 0 2.472842 -0.554538 1.728065 5 6 0 3.519239 -0.396914 2.617463 6 6 0 3.280950 0.011163 3.934076 7 6 0 1.977775 0.270791 4.350291 8 6 0 0.925843 0.127138 3.454035 9 1 0 -0.098746 0.319606 3.746641 10 1 0 1.789857 0.588155 5.369660 11 6 0 4.399322 0.162926 4.881503 12 8 0 5.564310 -0.041842 4.618053 13 1 0 4.100342 0.484273 5.900435 14 1 0 4.539946 -0.602525 2.310998 15 8 0 2.655296 -0.977881 0.441910 16 1 0 3.588076 -1.178087 0.302201 17 1 0 -0.947725 0.037283 -0.317828 18 1 0 0.042652 1.348025 0.367672 19 1 0 0.827813 0.025524 -0.545887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433813 0.000000 3 C 2.386148 1.365518 0.000000 4 C 3.051317 2.429957 1.410902 0.000000 5 C 4.353179 3.675805 2.414844 1.382324 0.000000 6 C 5.023438 4.157080 2.793864 2.416514 1.398849 7 C 4.656546 3.645630 2.416475 2.793265 2.413428 8 C 3.452038 2.365453 1.388306 2.415959 2.774921 9 H 3.620056 2.550260 2.118629 3.384057 3.857235 10 H 5.542511 4.514647 3.398144 3.877296 3.396426 11 C 6.468692 5.630234 4.267422 3.764339 2.492758 12 O 7.146824 6.411356 5.061547 4.262870 2.882838 13 H 7.075363 6.163836 4.833142 4.597451 3.448489 14 H 5.102911 4.571047 3.405585 2.148263 1.085375 15 O 2.944409 2.772838 2.376415 1.366273 2.411835 16 H 3.865966 3.724960 3.183386 1.914589 2.444465 17 H 1.087655 2.013856 3.254537 4.029418 5.362669 18 H 1.091718 2.076798 2.656281 3.372868 4.493666 19 H 1.088519 2.089688 2.729817 2.865912 4.174806 6 7 8 9 10 6 C 0.000000 7 C 1.392447 0.000000 8 C 2.406329 1.389414 0.000000 9 H 3.398914 2.163034 1.082795 0.000000 10 H 2.148763 1.084041 2.151435 2.504622 0.000000 11 C 1.473569 2.481474 3.755529 4.641668 2.688573 12 O 2.384191 3.610079 4.785276 5.741098 3.899783 13 H 2.182156 2.637008 4.023663 4.722106 2.372942 14 H 2.143843 3.389118 3.860140 4.942556 4.282070 15 O 3.683052 4.158564 3.644855 4.493268 5.242535 16 H 3.833948 4.591226 4.327257 5.263070 5.659712 17 H 5.996754 5.514019 4.212515 4.161775 6.336034 18 H 4.999302 4.557016 3.434564 3.534837 5.352571 19 H 5.107657 5.035387 4.002413 4.401226 6.019616 11 12 13 14 15 11 C 0.000000 12 O 1.211830 0.000000 13 H 1.109448 2.016061 0.000000 14 H 2.685737 2.585767 3.776035 0.000000 15 O 4.904391 5.174814 5.832799 2.680725 0.000000 16 H 4.840087 4.880895 5.862259 2.296213 0.964199 17 H 7.459205 8.171645 8.021819 6.118383 3.819623 18 H 6.384333 7.105363 6.915374 5.273217 3.498751 19 H 6.498547 7.007512 7.243961 4.726116 2.307002 16 17 18 19 16 H 0.000000 17 H 4.736566 0.000000 18 H 4.353799 1.780113 0.000000 19 H 3.128416 1.790163 1.788876 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 3.360704 0.001898 0.618722 2 8 0 2.513374 0.570555 -0.388492 3 6 0 1.165814 0.456659 -0.199418 4 6 0 0.517988 -0.795805 -0.151455 5 6 0 -0.858219 -0.849937 -0.033376 6 6 0 -1.616362 0.324480 0.018984 7 6 0 -0.977761 1.560524 -0.038416 8 6 0 0.406580 1.617568 -0.142416 9 1 0 0.933159 2.562457 -0.190829 10 1 0 -1.562337 2.472504 0.002926 11 6 0 -3.084330 0.259848 0.129871 12 8 0 -3.731647 -0.763251 0.182611 13 1 0 -3.588825 1.247583 0.157104 14 1 0 -1.371836 -1.805326 0.004954 15 8 0 1.295882 -1.915934 -0.234491 16 1 0 0.729805 -2.696421 -0.243331 17 1 0 4.372208 0.276946 0.328548 18 1 0 3.127926 0.440412 1.591023 19 1 0 3.252544 -1.080536 0.657608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6079278 0.6786166 0.5535396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.8875483839 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001564 0.000118 -0.000667 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482020253 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0038 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 -0.000947800 -0.000809345 0.000023578 2 8 0.001717194 0.000425466 0.003157101 3 6 -0.000727022 -0.001488585 -0.002126206 4 6 0.000262029 0.001015132 0.000216875 5 6 0.000324119 -0.000084507 0.000208015 6 6 0.000733750 0.000188255 -0.000542919 7 6 -0.001172630 0.000042814 -0.000370380 8 6 -0.000787944 0.000089115 0.002003849 9 1 0.000156149 -0.000008155 0.000525482 10 1 -0.000257188 -0.000003471 -0.000036862 11 6 0.000216075 -0.000766205 -0.000308468 12 8 -0.000073291 0.000326767 0.000133329 13 1 0.000055880 0.000249576 0.000040642 14 1 0.000196184 0.000002118 0.000336679 15 8 0.000423507 -0.001335644 -0.000233012 16 1 0.000274436 0.000049333 -0.000233743 17 1 0.000297473 0.000273561 -0.001331613 18 1 0.000018035 0.001434419 -0.000368497 19 1 -0.000708956 0.000399356 -0.001093850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157101 RMS 0.000835919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003090014 RMS 0.000773796 Search for a local minimum. Step number 45 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 14 15 16 19 17 20 25 24 26 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 DE= 1.06D-04 DEPred=-1.46D-05 R=-7.27D+00 Trust test=-7.27D+00 RLast= 1.22D-01 DXMaxT set to 5.67D-02 ITU= -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00119 0.00471 0.00691 0.00944 Eigenvalues --- 0.01737 0.02016 0.02116 0.02187 0.02199 Eigenvalues --- 0.02246 0.02269 0.02496 0.03083 0.06973 Eigenvalues --- 0.07970 0.10501 0.11787 0.14242 0.15721 Eigenvalues --- 0.15975 0.16008 0.16078 0.16569 0.19181 Eigenvalues --- 0.21837 0.22089 0.22895 0.23173 0.23743 Eigenvalues --- 0.24971 0.25464 0.28556 0.32086 0.32604 Eigenvalues --- 0.34725 0.35167 0.35468 0.35526 0.35728 Eigenvalues --- 0.36075 0.42035 0.43324 0.44319 0.46466 Eigenvalues --- 0.47542 0.48908 0.49451 0.54564 0.55484 Eigenvalues --- 0.98255 Eigenvalue 1 is 1.16D-05 Eigenvector: D1 D3 A3 D2 D5 1 -0.41492 -0.29873 -0.25899 -0.24945 -0.22633 D4 R4 D30 R5 D7 1 -0.21005 0.20567 0.18907 0.18900 -0.17294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.19830354D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25007 0.36889 0.34389 0.03715 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01225572 RMS(Int)= 0.00011537 Iteration 2 RMS(Cart)= 0.00016421 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70951 0.00309 0.00326 0.00000 0.00326 2.71278 R2 2.05537 0.00022 0.00044 0.00000 0.00044 2.05581 R3 2.06305 0.00132 0.00285 0.00000 0.00285 2.06590 R4 2.05700 0.00005 0.00052 0.00000 0.00052 2.05753 R5 2.58046 -0.00079 -0.00400 0.00000 -0.00400 2.57645 R6 2.66622 0.00151 0.00118 0.00000 0.00118 2.66740 R7 2.62352 0.00192 0.00430 0.00000 0.00431 2.62782 R8 2.61221 0.00053 0.00100 0.00000 0.00100 2.61321 R9 2.58188 0.00093 0.00181 0.00000 0.00181 2.58369 R10 2.64344 -0.00034 -0.00106 0.00000 -0.00106 2.64238 R11 2.05106 0.00009 0.00023 0.00000 0.00023 2.05129 R12 2.63134 0.00093 0.00196 0.00000 0.00196 2.63330 R13 2.78464 0.00004 -0.00034 0.00000 -0.00034 2.78430 R14 2.62561 -0.00087 -0.00223 0.00000 -0.00223 2.62338 R15 2.04854 0.00001 0.00007 0.00000 0.00007 2.04861 R16 2.04619 -0.00001 -0.00018 0.00000 -0.00018 2.04601 R17 2.29003 -0.00015 -0.00001 0.00000 -0.00001 2.29001 R18 2.09655 0.00009 0.00031 0.00000 0.00031 2.09686 R19 1.82207 0.00029 0.00033 0.00000 0.00033 1.82240 A1 1.83577 0.00135 0.00443 0.00000 0.00444 1.84020 A2 1.91806 0.00066 0.00305 0.00000 0.00305 1.92111 A3 1.93988 0.00132 0.00515 0.00000 0.00516 1.94504 A4 1.91168 -0.00068 -0.00071 0.00000 -0.00071 1.91098 A5 1.93200 -0.00175 -0.00908 0.00000 -0.00908 1.92292 A6 1.92455 -0.00081 -0.00263 0.00000 -0.00263 1.92192 A7 2.04075 0.00306 0.00988 0.00000 0.00988 2.05063 A8 2.13160 0.00181 0.00595 0.00000 0.00595 2.13755 A9 2.06647 -0.00154 -0.00504 0.00000 -0.00504 2.06143 A10 2.08266 -0.00027 -0.00091 0.00000 -0.00090 2.08176 A11 2.08839 -0.00022 -0.00010 0.00000 -0.00010 2.08830 A12 2.05363 0.00086 0.00124 0.00000 0.00125 2.05487 A13 2.14114 -0.00065 -0.00125 0.00000 -0.00125 2.13989 A14 2.10586 0.00010 0.00054 0.00000 0.00055 2.10641 A15 2.10436 0.00033 0.00189 0.00000 0.00189 2.10626 A16 2.07284 -0.00044 -0.00247 0.00000 -0.00247 2.07037 A17 2.08881 0.00026 -0.00026 0.00000 -0.00026 2.08855 A18 2.10123 -0.00037 -0.00084 0.00000 -0.00084 2.10040 A19 2.09314 0.00010 0.00109 0.00000 0.00109 2.09423 A20 2.09033 0.00030 0.00087 0.00000 0.00087 2.09120 A21 2.09197 0.00012 0.00096 0.00000 0.00096 2.09293 A22 2.10088 -0.00041 -0.00184 0.00000 -0.00184 2.09904 A23 2.11020 -0.00017 -0.00034 0.00000 -0.00033 2.10987 A24 2.05095 0.00063 0.00266 0.00000 0.00266 2.05361 A25 2.12200 -0.00045 -0.00229 0.00000 -0.00230 2.11970 A26 2.18027 0.00024 0.00073 0.00000 0.00073 2.18101 A27 1.99961 -0.00006 -0.00005 0.00000 -0.00005 1.99957 A28 2.10328 -0.00018 -0.00067 0.00000 -0.00067 2.10261 A29 1.90702 0.00028 0.00024 0.00000 0.00024 1.90727 D1 -3.05431 -0.00029 -0.00529 0.00000 -0.00528 -3.05959 D2 -0.99806 -0.00002 -0.00211 0.00000 -0.00211 -1.00017 D3 1.13727 0.00030 0.00016 0.00000 0.00016 1.13743 D4 -1.09556 -0.00052 0.02178 0.00000 0.02178 -1.07378 D5 2.12179 -0.00048 0.02171 0.00000 0.02171 2.14350 D6 -3.07794 -0.00020 -0.01313 0.00000 -0.01313 -3.09107 D7 0.05613 -0.00056 -0.02193 0.00000 -0.02193 0.03420 D8 -0.01279 -0.00029 -0.01322 0.00000 -0.01322 -0.02601 D9 3.12127 -0.00065 -0.02202 0.00000 -0.02202 3.09925 D10 3.06861 0.00038 0.01246 0.00000 0.01246 3.08107 D11 -0.06382 0.00022 0.00772 0.00000 0.00773 -0.05609 D12 0.00060 0.00032 0.01208 0.00000 0.01208 0.01268 D13 -3.13183 0.00016 0.00734 0.00000 0.00734 -3.12448 D14 0.01670 0.00004 0.00401 0.00000 0.00401 0.02071 D15 -3.14152 -0.00005 0.00203 0.00000 0.00203 -3.13948 D16 -3.11697 0.00042 0.01324 0.00000 0.01325 -3.10373 D17 0.00800 0.00033 0.01126 0.00000 0.01127 0.01926 D18 -3.08271 0.00005 -0.02425 0.00000 -0.02425 -3.10696 D19 0.05111 -0.00032 -0.03332 0.00000 -0.03332 0.01779 D20 -0.00836 0.00018 0.00653 0.00000 0.00653 -0.00183 D21 3.12973 0.00007 0.00425 0.00000 0.00425 3.13397 D22 -3.13362 0.00026 0.00843 0.00000 0.00843 -3.12519 D23 0.00446 0.00015 0.00614 0.00000 0.00614 0.01061 D24 -0.00394 -0.00016 -0.00779 0.00000 -0.00779 -0.01173 D25 -3.14052 -0.00012 -0.00576 0.00000 -0.00576 3.13690 D26 3.14115 -0.00005 -0.00551 0.00000 -0.00551 3.13564 D27 0.00456 -0.00001 -0.00348 0.00000 -0.00348 0.00108 D28 -0.00020 0.00031 0.00763 0.00000 0.00763 0.00743 D29 -3.13490 -0.00017 0.00307 0.00000 0.00307 -3.13183 D30 3.13788 0.00020 0.00533 0.00000 0.00533 -3.13998 D31 0.00318 -0.00028 0.00077 0.00000 0.00077 0.00395 D32 0.00774 -0.00010 -0.00158 0.00000 -0.00158 0.00616 D33 3.13980 0.00008 0.00336 0.00000 0.00336 -3.14003 D34 -3.13888 -0.00013 -0.00361 0.00000 -0.00361 3.14069 D35 -0.00683 0.00004 0.00133 0.00000 0.00133 -0.00550 Item Value Threshold Converged? Maximum Force 0.003090 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.043368 0.001800 NO RMS Displacement 0.012234 0.001200 NO Predicted change in Energy=-1.117331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012951 0.287742 0.122137 2 8 0 0.072183 -0.471713 1.338893 3 6 0 1.152171 -0.279847 2.148631 4 6 0 2.471635 -0.556339 1.730330 5 6 0 3.518691 -0.397342 2.619529 6 6 0 3.281460 0.010714 3.935741 7 6 0 1.976617 0.261911 4.355361 8 6 0 0.924386 0.119018 3.461165 9 1 0 -0.099289 0.308650 3.758442 10 1 0 1.787616 0.574253 5.376121 11 6 0 4.401845 0.168456 4.879525 12 8 0 5.567920 -0.023724 4.611473 13 1 0 4.104087 0.486426 5.900050 14 1 0 4.540042 -0.603313 2.315033 15 8 0 2.653995 -0.994746 0.448197 16 1 0 3.590309 -1.174599 0.303342 17 1 0 -0.951790 0.050031 -0.320888 18 1 0 0.058576 1.357098 0.344722 19 1 0 0.816861 0.012264 -0.558539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435540 0.000000 3 C 2.393043 1.363401 0.000000 4 C 3.056777 2.432644 1.411528 0.000000 5 C 4.358500 3.677497 2.415775 1.382853 0.000000 6 C 5.030256 4.156419 2.795006 2.416858 1.398285 7 C 4.666566 3.641999 2.417203 2.793808 2.413653 8 C 3.465298 2.362045 1.390585 2.417825 2.775860 9 H 3.638096 2.548055 2.122256 3.386900 3.858151 10 H 5.553006 4.509542 3.398524 3.877875 3.396972 11 C 6.473744 5.629553 4.268389 3.764103 2.491519 12 O 7.149043 6.411988 5.062611 4.262821 2.882146 13 H 7.082453 6.162665 4.834680 4.597698 3.447543 14 H 5.108554 4.575143 3.407344 2.149975 1.085495 15 O 2.954015 2.780765 2.378662 1.367230 2.412316 16 H 3.868949 3.734116 3.185937 1.915717 2.444173 17 H 1.087889 2.018814 3.260980 4.036708 5.369487 18 H 1.093228 2.081613 2.670136 3.376982 4.497244 19 H 1.088797 2.095000 2.743452 2.881060 4.191393 6 7 8 9 10 6 C 0.000000 7 C 1.393483 0.000000 8 C 2.406813 1.388234 0.000000 9 H 3.398480 2.160528 1.082702 0.000000 10 H 2.150312 1.084080 2.149293 2.499568 0.000000 11 C 1.473388 2.482985 3.755917 4.640764 2.691742 12 O 2.384470 3.611736 4.786020 5.740678 3.902942 13 H 2.182092 2.638674 4.024132 4.720853 2.376605 14 H 2.141904 3.388613 3.861133 4.943531 4.281678 15 O 3.683425 4.159802 3.648286 4.498570 5.243739 16 H 3.833364 4.591995 4.330409 5.267910 5.660501 17 H 6.003402 5.521572 4.222407 4.175472 6.343111 18 H 5.009506 4.578596 3.463335 3.574583 5.377490 19 H 5.125700 5.055073 4.022559 4.423064 6.039733 11 12 13 14 15 11 C 0.000000 12 O 1.211823 0.000000 13 H 1.109611 2.015810 0.000000 14 H 2.681668 2.581877 3.772259 0.000000 15 O 4.903537 5.173654 5.832609 2.682437 0.000000 16 H 4.837751 4.878058 5.860556 2.296794 0.964372 17 H 7.464564 8.175587 8.028225 6.126594 3.832067 18 H 6.390719 7.103851 6.927185 5.273412 3.504009 19 H 6.515293 7.021600 7.262510 4.743251 2.324360 16 17 18 19 16 H 0.000000 17 H 4.745528 0.000000 18 H 4.345612 1.781095 0.000000 19 H 3.137434 1.784945 1.788702 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 3.365201 -0.004329 0.626014 2 8 0 2.513302 0.578961 -0.371391 3 6 0 1.166447 0.457586 -0.197861 4 6 0 0.517716 -0.795301 -0.155060 5 6 0 -0.858996 -0.849137 -0.036540 6 6 0 -1.617149 0.324570 0.016523 7 6 0 -0.978760 1.561513 -0.048508 8 6 0 0.404436 1.619866 -0.151259 9 1 0 0.927691 2.566365 -0.202131 10 1 0 -1.562933 2.474008 -0.012119 11 6 0 -3.084414 0.258280 0.133203 12 8 0 -3.730357 -0.764991 0.197919 13 1 0 -3.590334 1.245544 0.157510 14 1 0 -1.374866 -1.803521 -0.000083 15 8 0 1.293123 -1.917039 -0.253893 16 1 0 0.726844 -2.697560 -0.242516 17 1 0 4.377167 0.277664 0.343336 18 1 0 3.131587 0.412479 1.609296 19 1 0 3.269415 -1.088710 0.646545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5993099 0.6780616 0.5530987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.5671779526 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000941 -0.000114 -0.000020 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482129739 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0038 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 -0.000236971 -0.000207035 -0.000011491 2 8 0.000384526 0.000059931 0.000807876 3 6 -0.000207533 -0.000362656 -0.000622366 4 6 0.000093925 0.000241886 0.000086613 5 6 0.000108760 -0.000011039 0.000059960 6 6 0.000215804 0.000082299 -0.000169262 7 6 -0.000334680 0.000005143 -0.000064318 8 6 -0.000208116 0.000048005 0.000581575 9 1 0.000043105 0.000004138 0.000133026 10 1 -0.000053332 0.000008703 -0.000007334 11 6 0.000029631 -0.000252165 -0.000059871 12 8 -0.000006963 0.000093531 0.000035848 13 1 0.000021822 0.000088229 0.000003787 14 1 0.000050218 -0.000009038 0.000086751 15 8 0.000103438 -0.000288668 -0.000111500 16 1 0.000070221 -0.000013515 -0.000059986 17 1 0.000077234 0.000093654 -0.000339983 18 1 0.000011202 0.000327127 -0.000077486 19 1 -0.000162292 0.000091471 -0.000271839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807876 RMS 0.000218604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769595 RMS 0.000190631 Search for a local minimum. Step number 46 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 13 14 15 16 19 17 20 25 24 26 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 DE= -1.09D-04 DEPred=-1.12D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 9.5395D-02 2.2382D-01 Trust test= 9.80D-01 RLast= 7.46D-02 DXMaxT set to 9.54D-02 ITU= 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00002 0.00108 0.00654 0.00791 0.00970 Eigenvalues --- 0.01802 0.02079 0.02118 0.02181 0.02200 Eigenvalues --- 0.02245 0.02338 0.02657 0.02701 0.07270 Eigenvalues --- 0.07677 0.11215 0.12171 0.14135 0.15850 Eigenvalues --- 0.15977 0.16023 0.16068 0.16953 0.19589 Eigenvalues --- 0.21788 0.22072 0.22764 0.22992 0.23743 Eigenvalues --- 0.24977 0.25312 0.29991 0.32581 0.32706 Eigenvalues --- 0.34856 0.35266 0.35497 0.35644 0.35817 Eigenvalues --- 0.37121 0.41797 0.43460 0.44795 0.46503 Eigenvalues --- 0.47878 0.49057 0.49468 0.54593 0.56047 Eigenvalues --- 0.98258 Eigenvalue 1 is 2.38D-05 Eigenvector: D1 D4 D3 A3 D5 1 0.41202 -0.31474 0.28521 0.22975 -0.22590 D2 D7 D19 R4 D6 1 0.22316 0.21763 0.21590 -0.19906 0.18852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.36519608D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28597 0.00000 0.00000 0.38962 0.32441 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01555496 RMS(Int)= 0.00025898 Iteration 2 RMS(Cart)= 0.00028009 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71278 0.00077 0.00066 0.00000 0.00066 2.71344 R2 2.05581 0.00005 0.00008 0.00000 0.00008 2.05589 R3 2.06590 0.00031 0.00045 0.00000 0.00045 2.06635 R4 2.05753 0.00003 -0.00003 0.00000 -0.00003 2.05750 R5 2.57645 -0.00017 -0.00089 0.00000 -0.00089 2.57557 R6 2.66740 0.00042 0.00042 0.00000 0.00042 2.66782 R7 2.62782 0.00057 0.00128 0.00000 0.00128 2.62910 R8 2.61321 0.00016 0.00020 0.00000 0.00020 2.61341 R9 2.58369 0.00028 0.00057 0.00000 0.00057 2.58426 R10 2.64238 -0.00008 -0.00025 0.00000 -0.00025 2.64212 R11 2.05129 0.00002 0.00008 0.00000 0.00008 2.05137 R12 2.63330 0.00027 0.00050 0.00000 0.00050 2.63380 R13 2.78430 0.00001 -0.00022 0.00000 -0.00022 2.78409 R14 2.62338 -0.00021 -0.00054 0.00000 -0.00054 2.62284 R15 2.04861 0.00000 0.00001 0.00000 0.00001 2.04862 R16 2.04601 -0.00000 -0.00005 0.00000 -0.00005 2.04596 R17 2.29001 -0.00003 0.00004 0.00000 0.00004 2.29005 R18 2.09686 0.00002 0.00007 0.00000 0.00007 2.09693 R19 1.82240 0.00008 0.00007 0.00000 0.00007 1.82247 A1 1.84020 0.00038 -0.00027 0.00000 -0.00027 1.83994 A2 1.92111 0.00011 0.00138 0.00000 0.00138 1.92248 A3 1.94504 0.00032 0.00139 0.00000 0.00139 1.94643 A4 1.91098 -0.00018 -0.00046 0.00000 -0.00046 1.91052 A5 1.92292 -0.00043 -0.00099 0.00000 -0.00099 1.92193 A6 1.92192 -0.00019 -0.00103 0.00000 -0.00103 1.92089 A7 2.05063 0.00063 0.00504 0.00000 0.00504 2.05567 A8 2.13755 0.00044 0.00363 0.00000 0.00363 2.14118 A9 2.06143 -0.00036 -0.00311 0.00000 -0.00311 2.05832 A10 2.08176 -0.00008 -0.00053 0.00000 -0.00053 2.08123 A11 2.08830 -0.00004 -0.00012 0.00000 -0.00012 2.08818 A12 2.05487 0.00019 0.00095 0.00000 0.00095 2.05582 A13 2.13989 -0.00015 -0.00087 0.00000 -0.00087 2.13903 A14 2.10641 0.00002 0.00052 0.00000 0.00052 2.10693 A15 2.10626 0.00009 0.00012 0.00000 0.00012 2.10638 A16 2.07037 -0.00011 -0.00065 0.00000 -0.00065 2.06972 A17 2.08855 0.00008 -0.00035 0.00000 -0.00035 2.08820 A18 2.10040 -0.00009 -0.00016 0.00000 -0.00016 2.10024 A19 2.09423 0.00000 0.00050 0.00000 0.00050 2.09473 A20 2.09120 0.00007 0.00019 0.00000 0.00019 2.09139 A21 2.09293 0.00002 0.00035 0.00000 0.00035 2.09328 A22 2.09904 -0.00009 -0.00054 0.00000 -0.00054 2.09849 A23 2.10987 -0.00005 0.00020 0.00000 0.00020 2.11006 A24 2.05361 0.00016 0.00033 0.00000 0.00033 2.05393 A25 2.11970 -0.00011 -0.00052 0.00000 -0.00052 2.11918 A26 2.18101 0.00007 0.00021 0.00000 0.00021 2.18122 A27 1.99957 -0.00001 -0.00007 0.00000 -0.00007 1.99949 A28 2.10261 -0.00006 -0.00014 0.00000 -0.00014 2.10247 A29 1.90727 0.00008 -0.00015 0.00000 -0.00015 1.90712 D1 -3.05959 -0.00005 0.02236 0.00000 0.02236 -3.03723 D2 -1.00017 0.00001 0.02237 0.00000 0.02237 -0.97780 D3 1.13743 0.00006 0.02297 0.00000 0.02297 1.16039 D4 -1.07378 -0.00011 0.02104 0.00000 0.02104 -1.05275 D5 2.14350 -0.00010 0.02120 0.00000 0.02120 2.16470 D6 -3.09107 -0.00004 -0.00357 0.00000 -0.00357 -3.09464 D7 0.03420 -0.00013 -0.00570 0.00000 -0.00570 0.02850 D8 -0.02601 -0.00006 -0.00384 0.00000 -0.00384 -0.02986 D9 3.09925 -0.00014 -0.00597 0.00000 -0.00597 3.09328 D10 3.08107 0.00009 0.00312 0.00000 0.00313 3.08420 D11 -0.05609 0.00005 0.00189 0.00000 0.00189 -0.05420 D12 0.01268 0.00007 0.00309 0.00000 0.00309 0.01577 D13 -3.12448 0.00003 0.00186 0.00000 0.00186 -3.12263 D14 0.02071 0.00000 0.00163 0.00000 0.00163 0.02235 D15 -3.13948 -0.00002 0.00094 0.00000 0.00094 -3.13855 D16 -3.10373 0.00009 0.00385 0.00000 0.00385 -3.09988 D17 0.01926 0.00006 0.00315 0.00000 0.00315 0.02242 D18 -3.10696 0.00003 -0.00698 0.00000 -0.00698 -3.11394 D19 0.01779 -0.00006 -0.00917 0.00000 -0.00917 0.00862 D20 -0.00183 0.00004 0.00139 0.00000 0.00139 -0.00044 D21 3.13397 0.00001 0.00092 0.00000 0.00092 3.13489 D22 -3.12519 0.00006 0.00206 0.00000 0.00206 -3.12313 D23 0.01061 0.00003 0.00159 0.00000 0.00159 0.01220 D24 -0.01173 -0.00004 -0.00217 0.00000 -0.00217 -0.01390 D25 3.13690 -0.00003 -0.00141 0.00000 -0.00141 3.13549 D26 3.13564 -0.00000 -0.00170 0.00000 -0.00170 3.13394 D27 0.00108 0.00001 -0.00094 0.00000 -0.00094 0.00014 D28 0.00743 0.00009 0.00196 0.00000 0.00196 0.00939 D29 -3.13183 -0.00006 0.00122 0.00000 0.00122 -3.13061 D30 -3.13998 0.00006 0.00148 0.00000 0.00148 -3.13849 D31 0.00395 -0.00010 0.00074 0.00000 0.00075 0.00469 D32 0.00616 -0.00002 -0.00009 0.00000 -0.00009 0.00608 D33 -3.14003 0.00002 0.00120 0.00000 0.00120 -3.13883 D34 3.14069 -0.00003 -0.00085 0.00000 -0.00085 3.13985 D35 -0.00550 0.00001 0.00043 0.00000 0.00043 -0.00506 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.073207 0.001800 NO RMS Displacement 0.015569 0.001200 NO Predicted change in Energy=-5.306053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013803 0.282928 0.116018 2 8 0 0.068717 -0.460778 1.343075 3 6 0 1.151115 -0.275464 2.150326 4 6 0 2.470776 -0.550669 1.731050 5 6 0 3.518010 -0.392837 2.620414 6 6 0 3.281402 0.010726 3.937980 7 6 0 1.976022 0.257161 4.359627 8 6 0 0.923639 0.116541 3.465695 9 1 0 -0.099892 0.303785 3.764873 10 1 0 1.786633 0.564797 5.381747 11 6 0 4.402578 0.168064 4.880714 12 8 0 5.568984 -0.018849 4.610298 13 1 0 4.105250 0.481155 5.902915 14 1 0 4.539569 -0.596927 2.315198 15 8 0 2.653998 -0.989206 0.448766 16 1 0 3.591465 -1.161804 0.302316 17 1 0 -0.964764 0.068859 -0.308450 18 1 0 0.095824 1.353934 0.320683 19 1 0 0.797140 -0.026475 -0.573980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435891 0.000000 3 C 2.396600 1.362931 0.000000 4 C 3.056130 2.434850 1.411749 0.000000 5 C 4.359831 3.678836 2.415978 1.382959 0.000000 6 C 5.035742 4.156584 2.795663 2.417192 1.398151 7 C 4.675381 3.640444 2.417679 2.794063 2.413522 8 C 3.475029 2.360023 1.391262 2.418222 2.775739 9 H 3.650685 2.545209 2.123043 3.387456 3.858015 10 H 5.563298 4.507096 3.398824 3.878131 3.397012 11 C 6.478956 5.629625 4.268928 3.764149 2.491190 12 O 7.151899 6.412721 5.063090 4.262838 2.882013 13 H 7.089951 6.162222 4.835422 4.597893 3.447249 14 H 5.108140 4.577344 3.407659 2.150180 1.085538 15 O 2.949521 2.786163 2.379788 1.367531 2.412100 16 H 3.862852 3.739568 3.186855 1.915910 2.443416 17 H 1.087930 2.018943 3.262067 4.043057 5.374632 18 H 1.093467 2.083074 2.667615 3.355153 4.477871 19 H 1.088781 2.096262 2.758466 2.896377 4.212067 6 7 8 9 10 6 C 0.000000 7 C 1.393749 0.000000 8 C 2.406927 1.387947 0.000000 9 H 3.398382 2.159936 1.082673 0.000000 10 H 2.150766 1.084083 2.148708 2.498276 0.000000 11 C 1.473274 2.483474 3.756055 4.640663 2.692879 12 O 2.384516 3.612256 4.786197 5.740644 3.904094 13 H 2.181971 2.639228 4.024380 4.720795 2.377940 14 H 2.141412 3.388352 3.861041 4.943423 4.281586 15 O 3.683492 4.160279 3.649478 4.500256 5.244192 16 H 3.832625 4.591828 4.331100 5.269095 5.660316 17 H 6.005454 5.520382 4.220487 4.170750 6.339912 18 H 5.003694 4.588150 3.479586 3.606045 5.394065 19 H 5.150798 5.080422 4.044185 4.442902 6.066249 11 12 13 14 15 11 C 0.000000 12 O 1.211844 0.000000 13 H 1.109650 2.015782 0.000000 14 H 2.680644 2.580960 3.771287 0.000000 15 O 4.902955 5.172726 5.832310 2.681945 0.000000 16 H 4.836132 4.876027 5.859180 2.295578 0.964407 17 H 7.466299 8.178731 8.028455 6.133880 3.845558 18 H 6.383439 7.088075 6.928099 5.246982 3.471451 19 H 6.541461 7.046083 7.290504 4.762199 2.328257 16 17 18 19 16 H 0.000000 17 H 4.758864 0.000000 18 H 4.306830 1.781032 0.000000 19 H 3.140879 1.784348 1.788238 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 3.369642 -0.013118 0.620391 2 8 0 2.512597 0.587976 -0.362433 3 6 0 1.166096 0.460382 -0.194393 4 6 0 0.518260 -0.793320 -0.154745 5 6 0 -0.858596 -0.848383 -0.037223 6 6 0 -1.618309 0.324149 0.015997 7 6 0 -0.981146 1.561994 -0.049570 8 6 0 0.401833 1.622093 -0.150336 9 1 0 0.923452 2.569505 -0.200410 10 1 0 -1.566064 2.474065 -0.014434 11 6 0 -3.085347 0.255572 0.132756 12 8 0 -3.729774 -0.768558 0.199359 13 1 0 -3.592840 1.242099 0.155971 14 1 0 -1.373881 -1.803189 -0.002293 15 8 0 1.293496 -1.915141 -0.258020 16 1 0 0.727432 -2.695779 -0.241978 17 1 0 4.377522 0.298779 0.354891 18 1 0 3.122268 0.363429 1.616728 19 1 0 3.296957 -1.099331 0.603015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5992201 0.6777531 0.5526612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4600349670 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001416 -0.000058 -0.000258 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482135370 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0038 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 -0.000100849 -0.000110664 -0.000024498 2 8 0.000260908 -0.000017392 0.000427719 3 6 -0.000202012 -0.000164333 -0.000333569 4 6 -0.000003144 0.000113435 0.000064552 5 6 0.000077905 0.000013972 0.000062881 6 6 0.000104434 0.000064191 -0.000123441 7 6 -0.000199444 -0.000009115 -0.000051114 8 6 -0.000003985 0.000035247 0.000297158 9 1 0.000021435 0.000014501 0.000041532 10 1 -0.000000516 0.000015635 0.000002180 11 6 -0.000036588 -0.000168856 0.000009970 12 8 0.000013149 0.000050033 0.000011529 13 1 0.000021481 0.000064969 -0.000004339 14 1 0.000013846 -0.000014709 0.000033741 15 8 0.000001873 -0.000053935 -0.000109455 16 1 0.000027649 -0.000034799 -0.000028208 17 1 0.000043831 0.000067023 -0.000210102 18 1 0.000014741 0.000112348 0.000022551 19 1 -0.000054716 0.000022447 -0.000089087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427719 RMS 0.000116802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309475 RMS 0.000076853 Search for a local minimum. Step number 47 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 11 12 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 47 DE= -5.63D-06 DEPred=-5.31D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 1.6043D-01 1.5863D-01 Trust test= 1.06D+00 RLast= 5.29D-02 DXMaxT set to 1.59D-01 ITU= 1 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00002 0.00077 0.00472 0.00775 0.01030 Eigenvalues --- 0.01823 0.02087 0.02107 0.02164 0.02216 Eigenvalues --- 0.02244 0.02312 0.02555 0.04299 0.06585 Eigenvalues --- 0.08208 0.09790 0.11578 0.14214 0.15764 Eigenvalues --- 0.15991 0.16033 0.16087 0.17023 0.17992 Eigenvalues --- 0.21758 0.22109 0.22895 0.23183 0.23911 Eigenvalues --- 0.24935 0.25670 0.28645 0.31857 0.32603 Eigenvalues --- 0.34507 0.35051 0.35373 0.35501 0.35713 Eigenvalues --- 0.36022 0.39489 0.43178 0.43894 0.46432 Eigenvalues --- 0.47124 0.48913 0.49443 0.53706 0.54562 Eigenvalues --- 0.98269 Eigenvalue 1 is 2.36D-05 Eigenvector: D4 D5 D1 D3 D7 1 0.53336 0.41839 -0.30535 -0.30032 -0.21092 D2 D6 D19 D11 D18 1 -0.18935 -0.18623 -0.17465 0.15961 -0.14948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.17257384D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.12215 1.97041 -0.43583 -0.29444 -0.11800 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01047847 RMS(Int)= 0.00011476 Iteration 2 RMS(Cart)= 0.00012276 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71344 0.00031 0.00019 0.00054 0.00073 2.71417 R2 2.05589 0.00003 0.00003 0.00003 0.00006 2.05595 R3 2.06635 0.00012 0.00025 0.00012 0.00037 2.06672 R4 2.05750 0.00001 0.00005 0.00017 0.00022 2.05771 R5 2.57557 -0.00022 -0.00036 0.00019 -0.00017 2.57539 R6 2.66782 0.00010 -0.00012 0.00037 0.00025 2.66807 R7 2.62910 0.00025 -0.00003 0.00026 0.00023 2.62934 R8 2.61341 0.00009 0.00008 0.00007 0.00015 2.61356 R9 2.58426 0.00016 0.00000 0.00008 0.00009 2.58435 R10 2.64212 -0.00004 -0.00006 0.00001 -0.00005 2.64207 R11 2.05137 0.00001 -0.00001 0.00000 -0.00001 2.05136 R12 2.63380 0.00012 0.00007 0.00005 0.00012 2.63392 R13 2.78409 0.00000 0.00007 0.00007 0.00015 2.78423 R14 2.62284 -0.00013 -0.00013 0.00003 -0.00010 2.62274 R15 2.04862 0.00001 0.00001 0.00001 0.00002 2.04864 R16 2.04596 -0.00001 0.00000 -0.00003 -0.00003 2.04593 R17 2.29005 0.00000 -0.00003 -0.00000 -0.00003 2.29002 R18 2.09693 0.00001 0.00001 0.00001 0.00002 2.09695 R19 1.82247 0.00004 0.00002 0.00005 0.00007 1.82254 A1 1.83994 0.00031 0.00134 0.00064 0.00197 1.84191 A2 1.92248 -0.00006 -0.00045 -0.00022 -0.00068 1.92181 A3 1.94643 0.00008 0.00004 0.00005 0.00008 1.94652 A4 1.91052 -0.00007 0.00025 -0.00020 0.00004 1.91055 A5 1.92193 -0.00019 -0.00135 -0.00032 -0.00167 1.92026 A6 1.92089 -0.00005 0.00023 0.00007 0.00029 1.92118 A7 2.05567 -0.00002 -0.00183 -0.00040 -0.00223 2.05344 A8 2.14118 0.00002 -0.00162 0.00031 -0.00131 2.13987 A9 2.05832 0.00000 0.00141 -0.00029 0.00112 2.05944 A10 2.08123 -0.00002 0.00023 -0.00001 0.00021 2.08144 A11 2.08818 -0.00000 0.00008 -0.00002 0.00005 2.08823 A12 2.05582 -0.00001 -0.00052 0.00004 -0.00048 2.05534 A13 2.13903 0.00001 0.00045 -0.00003 0.00042 2.13944 A14 2.10693 -0.00002 -0.00029 -0.00008 -0.00038 2.10655 A15 2.10638 0.00004 0.00032 0.00024 0.00057 2.10694 A16 2.06972 -0.00002 -0.00003 -0.00017 -0.00019 2.06953 A17 2.08820 0.00004 0.00021 0.00017 0.00037 2.08858 A18 2.10024 -0.00001 -0.00005 -0.00005 -0.00010 2.10014 A19 2.09473 -0.00003 -0.00016 -0.00012 -0.00028 2.09445 A20 2.09139 0.00003 0.00006 0.00001 0.00006 2.09145 A21 2.09328 -0.00002 -0.00008 -0.00003 -0.00010 2.09318 A22 2.09849 -0.00002 0.00002 0.00002 0.00005 2.09854 A23 2.11006 -0.00003 -0.00023 -0.00007 -0.00031 2.10975 A24 2.05393 0.00006 0.00033 0.00031 0.00065 2.05458 A25 2.11918 -0.00003 -0.00009 -0.00024 -0.00034 2.11885 A26 2.18122 0.00003 -0.00001 0.00008 0.00007 2.18129 A27 1.99949 0.00001 0.00005 0.00002 0.00007 1.99957 A28 2.10247 -0.00003 -0.00004 -0.00010 -0.00014 2.10233 A29 1.90712 0.00006 0.00020 0.00015 0.00035 1.90747 D1 -3.03723 -0.00003 -0.01872 0.00005 -0.01867 -3.05590 D2 -0.97780 0.00003 -0.01792 0.00006 -0.01786 -0.99566 D3 1.16039 -0.00002 -0.01793 0.00002 -0.01791 1.14249 D4 -1.05275 -0.00000 -0.01105 0.00014 -0.01091 -1.06366 D5 2.16470 -0.00002 -0.01133 0.00003 -0.01130 2.15340 D6 -3.09464 -0.00002 -0.00012 -0.00013 -0.00025 -3.09489 D7 0.02850 -0.00004 -0.00039 -0.00052 -0.00092 0.02758 D8 -0.02986 0.00000 0.00021 -0.00003 0.00018 -0.02967 D9 3.09328 -0.00002 -0.00006 -0.00043 -0.00049 3.09280 D10 3.08420 0.00003 0.00039 0.00032 0.00071 3.08490 D11 -0.05420 0.00001 0.00023 0.00003 0.00026 -0.05395 D12 0.01577 0.00001 0.00020 0.00020 0.00040 0.01617 D13 -3.12263 -0.00001 0.00004 -0.00009 -0.00005 -3.12267 D14 0.02235 -0.00002 -0.00053 -0.00023 -0.00076 0.02159 D15 -3.13855 -0.00002 -0.00039 -0.00039 -0.00078 -3.13933 D16 -3.09988 0.00001 -0.00023 0.00019 -0.00005 -3.09992 D17 0.02242 0.00000 -0.00009 0.00003 -0.00007 0.02235 D18 -3.11394 0.00003 0.00043 0.00133 0.00176 -3.11219 D19 0.00862 0.00000 0.00014 0.00092 0.00106 0.00968 D20 -0.00044 0.00002 0.00043 0.00031 0.00074 0.00030 D21 3.13489 -0.00000 0.00020 -0.00005 0.00014 3.13503 D22 -3.12313 0.00002 0.00029 0.00047 0.00076 -3.12238 D23 0.01220 0.00000 0.00006 0.00010 0.00015 0.01235 D24 -0.01390 -0.00000 -0.00001 -0.00014 -0.00015 -0.01405 D25 3.13549 -0.00000 -0.00012 -0.00008 -0.00020 3.13529 D26 3.13394 0.00001 0.00022 0.00023 0.00044 3.13438 D27 0.00014 0.00002 0.00011 0.00028 0.00040 0.00054 D28 0.00939 0.00005 0.00002 0.00067 0.00069 0.01008 D29 -3.13061 -0.00005 -0.00036 -0.00041 -0.00077 -3.13138 D30 -3.13849 0.00003 -0.00022 0.00030 0.00009 -3.13840 D31 0.00469 -0.00007 -0.00059 -0.00077 -0.00137 0.00333 D32 0.00608 -0.00001 -0.00030 -0.00012 -0.00042 0.00566 D33 -3.13883 0.00001 -0.00013 0.00018 0.00005 -3.13878 D34 3.13985 -0.00001 -0.00019 -0.00018 -0.00037 3.13948 D35 -0.00506 0.00001 -0.00002 0.00012 0.00010 -0.00496 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.051277 0.001800 NO RMS Displacement 0.010490 0.001200 NO Predicted change in Energy=-1.047599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013262 0.287837 0.119472 2 8 0 0.070259 -0.465457 1.341026 3 6 0 1.151456 -0.278764 2.149414 4 6 0 2.471176 -0.555387 1.730817 5 6 0 3.518464 -0.396303 2.620017 6 6 0 3.281496 0.010798 3.936400 7 6 0 1.976133 0.258671 4.357466 8 6 0 0.923688 0.116156 3.463991 9 1 0 -0.099635 0.304578 3.763088 10 1 0 1.786947 0.568860 5.378863 11 6 0 4.402468 0.169735 4.879229 12 8 0 5.568911 -0.018045 4.609654 13 1 0 4.105109 0.486399 5.900329 14 1 0 4.540075 -0.601988 2.316063 15 8 0 2.653660 -0.997235 0.449515 16 1 0 3.590758 -1.172177 0.303246 17 1 0 -0.955292 0.058084 -0.319595 18 1 0 0.071040 1.358518 0.334877 19 1 0 0.810292 0.000660 -0.564608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436279 0.000000 3 C 2.395243 1.362840 0.000000 4 C 3.057582 2.434015 1.411880 0.000000 5 C 4.359727 3.678413 2.416198 1.383039 0.000000 6 C 5.032599 4.156300 2.795396 2.416978 1.398124 7 C 4.670579 3.640828 2.417524 2.794108 2.413816 8 C 3.470470 2.360846 1.391385 2.418591 2.776287 9 H 3.645404 2.547196 2.123550 3.388029 3.858561 10 H 5.557529 4.507877 3.398773 3.878188 3.397193 11 C 6.475675 5.629421 4.268737 3.764065 2.491164 12 O 7.149863 6.412432 5.063069 4.262910 2.882025 13 H 7.085263 6.162247 4.835174 4.597813 3.447283 14 H 5.109681 4.576964 3.408077 2.150588 1.085534 15 O 2.955003 2.784158 2.379595 1.367577 2.412486 16 H 3.868319 3.737693 3.186960 1.916208 2.444307 17 H 1.087963 2.020770 3.263106 4.039954 5.372363 18 H 1.093661 2.083080 2.672178 3.372290 4.492883 19 H 1.088895 2.096748 2.749615 2.887335 4.199240 6 7 8 9 10 6 C 0.000000 7 C 1.393812 0.000000 8 C 2.406976 1.387893 0.000000 9 H 3.398293 2.159677 1.082660 0.000000 10 H 2.150769 1.084094 2.148696 2.497952 0.000000 11 C 1.473351 2.483395 3.756019 4.640354 2.692561 12 O 2.384611 3.612233 4.786299 5.740486 3.903767 13 H 2.182098 2.639096 4.024210 4.720247 2.377520 14 H 2.141267 3.388490 3.861571 4.943952 4.281512 15 O 3.683569 4.160340 3.649590 4.500569 5.244266 16 H 3.833390 4.592498 4.331671 5.269755 5.660992 17 H 6.005507 5.523440 4.224862 4.178662 6.344541 18 H 5.009427 4.584787 3.473014 3.590621 5.386065 19 H 5.134786 5.064836 4.031849 4.432752 6.049922 11 12 13 14 15 11 C 0.000000 12 O 1.211826 0.000000 13 H 1.109659 2.015694 0.000000 14 H 2.680357 2.580708 3.771041 0.000000 15 O 4.903317 5.173419 5.832603 2.683055 0.000000 16 H 4.837274 4.877526 5.860270 2.297335 0.964444 17 H 7.466313 8.177318 8.029855 6.130371 3.837937 18 H 6.389492 7.098960 6.928822 5.266969 3.497519 19 H 6.524390 7.029779 7.272357 4.751077 2.328571 16 17 18 19 16 H 0.000000 17 H 4.750583 0.000000 18 H 4.335185 1.781241 0.000000 19 H 3.140017 1.783428 1.788671 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 3.366878 -0.007766 0.626767 2 8 0 2.513178 0.583211 -0.365623 3 6 0 1.166582 0.458490 -0.196938 4 6 0 0.517849 -0.794848 -0.155758 5 6 0 -0.859055 -0.848935 -0.037419 6 6 0 -1.617465 0.324399 0.015996 7 6 0 -0.979524 1.561834 -0.051059 8 6 0 0.403329 1.621029 -0.153337 9 1 0 0.925147 2.568256 -0.204511 10 1 0 -1.563903 2.474264 -0.015927 11 6 0 -3.084564 0.257272 0.133802 12 8 0 -3.729940 -0.766147 0.201821 13 1 0 -3.591101 1.244280 0.157876 14 1 0 -1.375522 -1.803079 -0.001994 15 8 0 1.292743 -1.916941 -0.259265 16 1 0 0.726647 -2.697613 -0.243751 17 1 0 4.378556 0.282018 0.350731 18 1 0 3.129259 0.395121 1.615359 19 1 0 3.278895 -1.093074 0.634426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5968173 0.6778805 0.5529073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4547934875 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000874 0.000028 0.000187 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. SCF Done: E(RB3LYP) = -535.482136363 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0038 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 -0.000004603 -0.000044275 0.000014807 2 8 0.000062671 0.000029265 0.000014156 3 6 -0.000048585 -0.000050144 -0.000142016 4 6 -0.000034538 0.000005504 0.000075659 5 6 -0.000000217 0.000022080 0.000025339 6 6 0.000077995 -0.000000453 -0.000009442 7 6 -0.000079905 -0.000008379 -0.000019657 8 6 0.000034658 0.000038245 0.000120815 9 1 -0.000005404 -0.000006440 -0.000004340 10 1 0.000002337 0.000007177 -0.000001456 11 6 -0.000018419 0.000002197 -0.000016499 12 8 0.000007822 -0.000011653 0.000004738 13 1 0.000001205 0.000007575 0.000000835 14 1 -0.000000751 -0.000004939 -0.000004417 15 8 0.000012655 -0.000000631 -0.000058772 16 1 -0.000005050 -0.000009406 0.000007117 17 1 0.000003775 0.000002645 -0.000000489 18 1 0.000013141 0.000003364 -0.000001856 19 1 -0.000018787 0.000018268 -0.000004521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142016 RMS 0.000036602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092132 RMS 0.000017964 Search for a local minimum. Step number 48 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 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 47 48 DE= -9.94D-07 DEPred=-1.05D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 2.6679D-01 1.0670D-01 Trust test= 9.48D-01 RLast= 3.56D-02 DXMaxT set to 1.59D-01 ITU= 1 1 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00088 0.00440 0.00846 0.01013 Eigenvalues --- 0.01635 0.01989 0.02131 0.02188 0.02216 Eigenvalues --- 0.02238 0.02381 0.02585 0.04152 0.06577 Eigenvalues --- 0.08916 0.11158 0.12668 0.14355 0.15813 Eigenvalues --- 0.15955 0.16032 0.16068 0.16899 0.18875 Eigenvalues --- 0.21695 0.22019 0.22518 0.23146 0.23955 Eigenvalues --- 0.24964 0.25359 0.29964 0.32528 0.32712 Eigenvalues --- 0.34893 0.35208 0.35407 0.35502 0.35701 Eigenvalues --- 0.36579 0.40376 0.43466 0.44176 0.46346 Eigenvalues --- 0.46919 0.48791 0.49461 0.53347 0.54667 Eigenvalues --- 0.98266 Eigenvalue 1 is 6.96D-05 Eigenvector: D4 D5 D29 D6 D7 1 0.62062 0.51739 -0.16167 -0.16165 -0.15199 D20 D11 D14 D18 D16 1 -0.14223 0.14188 0.13712 -0.13082 0.12641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.95540995D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63472 0.39859 0.10587 -0.02752 -0.04767 RFO-DIIS coefs: -0.06398 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00347826 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71417 -0.00002 -0.00027 0.00044 0.00017 2.71434 R2 2.05595 -0.00000 -0.00002 0.00002 -0.00001 2.05595 R3 2.06672 0.00000 -0.00013 0.00006 -0.00008 2.06664 R4 2.05771 -0.00002 -0.00006 -0.00005 -0.00011 2.05760 R5 2.57539 -0.00006 0.00011 -0.00079 -0.00068 2.57471 R6 2.66807 -0.00002 -0.00008 -0.00017 -0.00025 2.66781 R7 2.62934 0.00009 -0.00010 0.00050 0.00040 2.62974 R8 2.61356 0.00002 -0.00006 0.00014 0.00008 2.61365 R9 2.58435 0.00005 -0.00005 0.00031 0.00026 2.58461 R10 2.64207 -0.00002 0.00003 -0.00021 -0.00019 2.64188 R11 2.05136 0.00000 0.00000 -0.00000 -0.00000 2.05136 R12 2.63392 0.00005 -0.00005 0.00030 0.00024 2.63416 R13 2.78423 -0.00001 -0.00005 -0.00010 -0.00015 2.78408 R14 2.62274 -0.00004 0.00006 -0.00043 -0.00037 2.62237 R15 2.04864 0.00000 -0.00001 0.00002 0.00001 2.04865 R16 2.04593 0.00000 0.00001 0.00002 0.00003 2.04596 R17 2.29002 0.00001 0.00001 0.00003 0.00004 2.29006 R18 2.09695 0.00000 -0.00001 0.00003 0.00002 2.09697 R19 1.82254 -0.00000 -0.00003 -0.00001 -0.00004 1.82249 A1 1.84191 0.00000 -0.00076 0.00075 -0.00001 1.84190 A2 1.92181 -0.00001 0.00025 -0.00054 -0.00029 1.92152 A3 1.94652 0.00003 -0.00004 0.00004 0.00000 1.94652 A4 1.91055 0.00000 -0.00002 0.00029 0.00027 1.91082 A5 1.92026 -0.00001 0.00065 -0.00029 0.00036 1.92062 A6 1.92118 -0.00002 -0.00010 -0.00021 -0.00031 1.92087 A7 2.05344 0.00003 0.00079 -0.00013 0.00067 2.05411 A8 2.13987 0.00002 0.00047 0.00008 0.00055 2.14042 A9 2.05944 0.00001 -0.00041 0.00032 -0.00008 2.05936 A10 2.08144 -0.00003 -0.00007 -0.00037 -0.00045 2.08099 A11 2.08823 0.00002 -0.00002 0.00032 0.00030 2.08853 A12 2.05534 -0.00001 0.00018 -0.00021 -0.00003 2.05531 A13 2.13944 -0.00001 -0.00016 -0.00011 -0.00027 2.13918 A14 2.10655 0.00001 0.00014 -0.00005 0.00008 2.10664 A15 2.10694 -0.00001 -0.00021 -0.00004 -0.00025 2.10670 A16 2.06953 -0.00000 0.00007 0.00009 0.00016 2.06969 A17 2.08858 -0.00001 -0.00013 -0.00015 -0.00028 2.08829 A18 2.10014 0.00001 0.00003 0.00016 0.00019 2.10033 A19 2.09445 0.00001 0.00010 -0.00001 0.00009 2.09454 A20 2.09145 0.00001 -0.00003 0.00016 0.00014 2.09158 A21 2.09318 -0.00001 0.00004 -0.00021 -0.00017 2.09300 A22 2.09854 -0.00000 -0.00001 0.00005 0.00003 2.09857 A23 2.10975 0.00001 0.00012 0.00009 0.00021 2.10996 A24 2.05458 -0.00001 -0.00024 -0.00020 -0.00044 2.05414 A25 2.11885 0.00001 0.00013 0.00011 0.00023 2.11908 A26 2.18129 0.00000 -0.00002 0.00007 0.00005 2.18133 A27 1.99957 -0.00000 -0.00003 0.00006 0.00003 1.99960 A28 2.10233 -0.00000 0.00005 -0.00013 -0.00008 2.10225 A29 1.90747 -0.00001 -0.00014 -0.00013 -0.00027 1.90721 D1 -3.05590 0.00001 0.00675 0.00035 0.00710 -3.04880 D2 -0.99566 0.00001 0.00643 0.00083 0.00726 -0.98840 D3 1.14249 0.00000 0.00645 0.00022 0.00667 1.14916 D4 -1.06366 -0.00000 0.00374 -0.00054 0.00321 -1.06045 D5 2.15340 -0.00000 0.00391 -0.00096 0.00295 2.15635 D6 -3.09489 -0.00000 0.00013 -0.00052 -0.00039 -3.09527 D7 0.02758 0.00000 0.00039 -0.00062 -0.00023 0.02736 D8 -0.02967 -0.00000 -0.00006 -0.00006 -0.00011 -0.02979 D9 3.09280 0.00000 0.00021 -0.00016 0.00005 3.09284 D10 3.08490 0.00000 -0.00031 0.00052 0.00021 3.08512 D11 -0.05395 0.00000 -0.00011 0.00048 0.00036 -0.05358 D12 0.01617 0.00000 -0.00017 0.00009 -0.00008 0.01610 D13 -3.12267 0.00000 0.00003 0.00005 0.00007 -3.12260 D14 0.02159 -0.00000 0.00029 0.00007 0.00037 0.02195 D15 -3.13933 -0.00000 0.00030 -0.00018 0.00012 -3.13921 D16 -3.09992 -0.00000 0.00001 0.00018 0.00020 -3.09973 D17 0.02235 -0.00001 0.00002 -0.00008 -0.00006 0.02229 D18 -3.11219 0.00001 -0.00064 0.00045 -0.00019 -3.11238 D19 0.00968 0.00001 -0.00037 0.00035 -0.00002 0.00966 D20 0.00030 0.00000 -0.00030 -0.00012 -0.00042 -0.00012 D21 3.13503 -0.00000 -0.00006 -0.00025 -0.00030 3.13473 D22 -3.12238 0.00000 -0.00031 0.00014 -0.00017 -3.12254 D23 0.01235 -0.00000 -0.00006 0.00001 -0.00005 0.01230 D24 -0.01405 0.00000 0.00008 0.00015 0.00023 -0.01383 D25 3.13529 0.00000 0.00008 0.00011 0.00019 3.13548 D26 3.13438 0.00000 -0.00017 0.00028 0.00011 3.13450 D27 0.00054 0.00000 -0.00017 0.00024 0.00008 0.00062 D28 0.01008 -0.00001 -0.00024 -0.00068 -0.00093 0.00915 D29 -3.13138 -0.00000 0.00029 -0.00141 -0.00112 -3.13249 D30 -3.13840 -0.00001 0.00000 -0.00082 -0.00081 -3.13922 D31 0.00333 -0.00001 0.00053 -0.00154 -0.00100 0.00232 D32 0.00566 -0.00000 0.00016 -0.00014 0.00002 0.00567 D33 -3.13878 -0.00000 -0.00004 -0.00010 -0.00014 -3.13892 D34 3.13948 -0.00000 0.00016 -0.00010 0.00005 3.13953 D35 -0.00496 -0.00000 -0.00004 -0.00006 -0.00010 -0.00507 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.017538 0.001800 NO RMS Displacement 0.003479 0.001200 NO Predicted change in Energy=-2.100421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013513 0.286494 0.118480 2 8 0 0.069959 -0.464488 1.341585 3 6 0 1.151118 -0.278345 2.149541 4 6 0 2.470885 -0.554104 1.730973 5 6 0 3.518314 -0.395032 2.620078 6 6 0 3.281527 0.010869 3.936758 7 6 0 1.975938 0.258028 4.357968 8 6 0 0.923602 0.115744 3.464635 9 1 0 -0.099860 0.303463 3.763757 10 1 0 1.786783 0.567485 5.379599 11 6 0 4.402418 0.169460 4.879616 12 8 0 5.568874 -0.018529 4.610136 13 1 0 4.105118 0.486264 5.900701 14 1 0 4.539873 -0.600119 2.315549 15 8 0 2.653698 -0.995129 0.449287 16 1 0 3.590938 -1.169334 0.303189 17 1 0 -0.958526 0.062957 -0.316064 18 1 0 0.080321 1.357089 0.331480 19 1 0 0.805773 -0.007832 -0.568003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436366 0.000000 3 C 2.395496 1.362479 0.000000 4 C 3.057028 2.433948 1.411746 0.000000 5 C 4.359599 3.678385 2.416327 1.383083 0.000000 6 C 5.033403 4.156328 2.795788 2.416987 1.398024 7 C 4.671744 3.640516 2.417680 2.793857 2.413643 8 C 3.471912 2.360660 1.391596 2.418339 2.776094 9 H 3.647080 2.546666 2.123474 3.387679 3.858378 10 H 5.559030 4.507550 3.398937 3.877942 3.396998 11 C 6.476466 5.629366 4.269050 3.764083 2.491145 12 O 7.150529 6.412517 5.063457 4.263092 2.882167 13 H 7.086270 6.162141 4.835488 4.597795 3.447247 14 H 5.108927 4.576804 3.408043 2.150478 1.085533 15 O 2.953400 2.784508 2.379578 1.367714 2.412470 16 H 3.866721 3.737963 3.186785 1.916140 2.443930 17 H 1.087960 2.020836 3.262866 4.041285 5.373340 18 H 1.093620 2.082921 2.669568 3.365417 4.486357 19 H 1.088836 2.096780 2.752724 2.890727 4.203767 6 7 8 9 10 6 C 0.000000 7 C 1.393940 0.000000 8 C 2.407013 1.387696 0.000000 9 H 3.398429 2.159650 1.082676 0.000000 10 H 2.150784 1.084100 2.148544 2.498014 0.000000 11 C 1.473271 2.483499 3.755958 4.640431 2.692574 12 O 2.384588 3.612376 4.786309 5.740608 3.903806 13 H 2.182057 2.639228 4.024146 4.720358 2.377566 14 H 2.141275 3.388459 3.861382 4.943773 4.281495 15 O 3.683566 4.160235 3.649602 4.500460 5.244166 16 H 3.832942 4.592039 4.331379 5.269407 5.660517 17 H 6.005603 5.522292 4.223609 4.176134 6.342858 18 H 5.005803 4.584092 3.474006 3.594874 5.386927 19 H 5.140290 5.070026 4.036251 4.436353 6.055357 11 12 13 14 15 11 C 0.000000 12 O 1.211849 0.000000 13 H 1.109669 2.015677 0.000000 14 H 2.680594 2.581128 3.771280 0.000000 15 O 4.903275 5.173458 5.832586 2.682652 0.000000 16 H 4.836792 4.877128 5.859823 2.296536 0.964422 17 H 7.466335 8.178083 8.029187 6.131676 3.841025 18 H 6.385650 7.093901 6.926294 5.258783 3.488421 19 H 6.530225 7.035650 7.278320 4.754911 2.329047 16 17 18 19 16 H 0.000000 17 H 4.753908 0.000000 18 H 4.325280 1.781374 0.000000 19 H 3.140892 1.783602 1.788397 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 3.367557 -0.009272 0.625244 2 8 0 2.512912 0.584479 -0.364801 3 6 0 1.166698 0.459016 -0.196536 4 6 0 0.518046 -0.794218 -0.155503 5 6 0 -0.858876 -0.848750 -0.037055 6 6 0 -1.617723 0.324189 0.016205 7 6 0 -0.979860 1.561821 -0.050637 8 6 0 0.402790 1.621372 -0.152782 9 1 0 0.924589 2.568630 -0.203922 10 1 0 -1.564510 2.474081 -0.015452 11 6 0 -3.084749 0.256747 0.133732 12 8 0 -3.730047 -0.766815 0.200743 13 1 0 -3.591454 1.243655 0.158814 14 1 0 -1.374802 -1.803187 -0.001678 15 8 0 1.293072 -1.916381 -0.259077 16 1 0 0.726831 -2.696917 -0.243466 17 1 0 4.378278 0.288031 0.353746 18 1 0 3.125136 0.384999 1.616096 19 1 0 3.285132 -1.094984 0.624929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975450 0.6778361 0.5528455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4591153889 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000262 0.000001 -0.000060 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -535.482136485 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0038 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 0.000039257 -0.000029173 0.000084906 2 8 -0.000118472 -0.000006070 -0.000092286 3 6 0.000103930 0.000021448 0.000099934 4 6 0.000035556 -0.000012302 -0.000052399 5 6 -0.000002879 -0.000025101 -0.000016264 6 6 -0.000025572 0.000031593 -0.000008236 7 6 0.000047804 -0.000004923 0.000063234 8 6 -0.000096014 -0.000014665 -0.000046658 9 1 0.000010256 0.000008761 0.000022731 10 1 -0.000007420 0.000006229 -0.000003125 11 6 0.000022399 0.000027178 0.000002933 12 8 -0.000011278 -0.000011725 -0.000000220 13 1 -0.000004951 -0.000008061 -0.000002116 14 1 0.000006602 -0.000004912 0.000008516 15 8 0.000006635 0.000019706 0.000004881 16 1 0.000012950 -0.000020297 -0.000017009 17 1 0.000010673 0.000003962 0.000004042 18 1 -0.000022162 0.000026809 -0.000029092 19 1 -0.000007314 -0.000008457 -0.000023771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118472 RMS 0.000038596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112086 RMS 0.000021669 Search for a local minimum. Step number 49 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 12 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -1.22D-07 DEPred=-2.10D-07 R= 5.79D-01 Trust test= 5.79D-01 RLast= 1.32D-02 DXMaxT set to 1.59D-01 ITU= 0 1 1 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00093 0.00432 0.00932 0.01104 Eigenvalues --- 0.01647 0.02050 0.02134 0.02185 0.02217 Eigenvalues --- 0.02244 0.02380 0.02585 0.05303 0.06721 Eigenvalues --- 0.08672 0.10972 0.13765 0.14431 0.15560 Eigenvalues --- 0.15965 0.16048 0.16196 0.16480 0.21095 Eigenvalues --- 0.21501 0.21981 0.22295 0.23077 0.23859 Eigenvalues --- 0.24949 0.25207 0.28753 0.32579 0.32680 Eigenvalues --- 0.33631 0.35000 0.35304 0.35501 0.35673 Eigenvalues --- 0.35998 0.40080 0.43392 0.43940 0.46039 Eigenvalues --- 0.46652 0.48386 0.49520 0.51755 0.54623 Eigenvalues --- 0.98268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.71497112D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82492 0.72880 -0.18953 -0.37709 0.01291 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102022 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71434 -0.00003 0.00058 -0.00068 -0.00010 2.71424 R2 2.05595 -0.00001 0.00006 -0.00004 0.00002 2.05596 R3 2.06664 0.00002 0.00034 -0.00031 0.00004 2.06668 R4 2.05760 0.00001 0.00012 0.00001 0.00013 2.05773 R5 2.57471 0.00011 -0.00025 0.00069 0.00045 2.57516 R6 2.66781 0.00006 0.00032 -0.00033 -0.00001 2.66781 R7 2.62974 0.00002 0.00047 -0.00077 -0.00030 2.62944 R8 2.61365 0.00000 0.00013 -0.00020 -0.00007 2.61358 R9 2.58461 0.00001 0.00019 -0.00037 -0.00019 2.58442 R10 2.64188 0.00003 -0.00007 0.00015 0.00007 2.64196 R11 2.05136 0.00000 0.00002 -0.00003 -0.00001 2.05135 R12 2.63416 0.00000 0.00018 -0.00036 -0.00018 2.63398 R13 2.78408 0.00001 0.00003 0.00003 0.00006 2.78414 R14 2.62237 0.00005 -0.00016 0.00036 0.00020 2.62256 R15 2.04865 -0.00000 0.00001 -0.00002 -0.00001 2.04864 R16 2.04596 -0.00000 -0.00004 0.00003 -0.00000 2.04596 R17 2.29006 -0.00001 -0.00001 0.00000 -0.00001 2.29006 R18 2.09697 -0.00000 0.00003 -0.00004 -0.00001 2.09696 R19 1.82249 0.00002 0.00007 -0.00008 -0.00001 1.82248 A1 1.84190 -0.00002 0.00094 -0.00124 -0.00030 1.84160 A2 1.92152 0.00006 0.00014 -0.00032 -0.00019 1.92133 A3 1.94652 0.00002 0.00049 -0.00046 0.00002 1.94654 A4 1.91082 -0.00003 -0.00019 0.00021 0.00003 1.91085 A5 1.92062 -0.00002 -0.00123 0.00159 0.00036 1.92098 A6 1.92087 -0.00000 -0.00013 0.00020 0.00007 1.92094 A7 2.05411 0.00001 0.00036 -0.00015 0.00020 2.05431 A8 2.14042 -0.00000 0.00043 -0.00036 0.00007 2.14049 A9 2.05936 -0.00003 -0.00043 0.00031 -0.00012 2.05924 A10 2.08099 0.00004 0.00001 0.00005 0.00007 2.08106 A11 2.08853 -0.00003 -0.00006 -0.00003 -0.00010 2.08843 A12 2.05531 0.00002 0.00007 0.00009 0.00016 2.05547 A13 2.13918 0.00001 -0.00002 -0.00004 -0.00006 2.13912 A14 2.10664 0.00000 -0.00004 0.00011 0.00007 2.10670 A15 2.10670 0.00001 0.00038 -0.00046 -0.00008 2.10661 A16 2.06969 -0.00001 -0.00034 0.00035 0.00002 2.06971 A17 2.08829 0.00003 0.00013 -0.00014 -0.00001 2.08829 A18 2.10033 -0.00002 -0.00013 0.00012 -0.00001 2.10032 A19 2.09454 -0.00001 -0.00000 0.00002 0.00002 2.09456 A20 2.09158 -0.00001 0.00007 -0.00015 -0.00009 2.09150 A21 2.09300 0.00002 0.00009 -0.00002 0.00007 2.09307 A22 2.09857 -0.00000 -0.00016 0.00018 0.00002 2.09859 A23 2.10996 -0.00002 -0.00013 0.00020 0.00006 2.11002 A24 2.05414 0.00004 0.00052 -0.00063 -0.00010 2.05404 A25 2.11908 -0.00002 -0.00039 0.00043 0.00004 2.11912 A26 2.18133 -0.00001 0.00010 -0.00013 -0.00003 2.18131 A27 1.99960 -0.00000 0.00001 -0.00001 0.00000 1.99960 A28 2.10225 0.00001 -0.00011 0.00013 0.00003 2.10228 A29 1.90721 0.00003 0.00018 -0.00025 -0.00006 1.90714 D1 -3.04880 -0.00000 -0.00337 0.00054 -0.00282 -3.05162 D2 -0.98840 -0.00002 -0.00299 -0.00007 -0.00306 -0.99145 D3 1.14916 0.00002 -0.00272 -0.00036 -0.00308 1.14608 D4 -1.06045 0.00001 0.00078 -0.00003 0.00074 -1.05971 D5 2.15635 0.00001 0.00067 -0.00006 0.00061 2.15696 D6 -3.09527 0.00000 -0.00120 0.00128 0.00008 -3.09519 D7 0.02736 0.00000 -0.00226 0.00233 0.00007 0.02742 D8 -0.02979 0.00000 -0.00111 0.00132 0.00021 -0.02958 D9 3.09284 0.00000 -0.00217 0.00237 0.00020 3.09304 D10 3.08512 0.00000 0.00133 -0.00149 -0.00016 3.08496 D11 -0.05358 -0.00000 0.00067 -0.00071 -0.00005 -0.05363 D12 0.01610 0.00000 0.00121 -0.00150 -0.00029 0.01581 D13 -3.12260 0.00000 0.00054 -0.00072 -0.00018 -3.12278 D14 0.02195 -0.00001 0.00006 -0.00002 0.00004 0.02200 D15 -3.13921 -0.00000 -0.00014 0.00023 0.00010 -3.13911 D16 -3.09973 -0.00001 0.00117 -0.00112 0.00005 -3.09967 D17 0.02229 -0.00000 0.00097 -0.00086 0.00011 0.02240 D18 -3.11238 0.00001 -0.00122 0.00004 -0.00118 -3.11356 D19 0.00966 0.00001 -0.00232 0.00112 -0.00120 0.00846 D20 -0.00012 0.00001 0.00091 -0.00112 -0.00022 -0.00033 D21 3.13473 0.00000 0.00041 -0.00033 0.00008 3.13480 D22 -3.12254 0.00001 0.00109 -0.00136 -0.00027 -3.12282 D23 0.01230 -0.00000 0.00060 -0.00057 0.00002 0.01232 D24 -0.01383 -0.00001 -0.00082 0.00095 0.00014 -0.01369 D25 3.13548 -0.00000 -0.00058 0.00070 0.00011 3.13559 D26 3.13450 0.00000 -0.00032 0.00016 -0.00016 3.13434 D27 0.00062 0.00000 -0.00009 -0.00009 -0.00018 0.00043 D28 0.00915 -0.00001 0.00116 -0.00110 0.00006 0.00921 D29 -3.13249 0.00001 0.00018 0.00027 0.00045 -3.13205 D30 -3.13922 -0.00002 0.00066 -0.00030 0.00036 -3.13886 D31 0.00232 0.00001 -0.00032 0.00107 0.00075 0.00307 D32 0.00567 -0.00000 -0.00025 0.00036 0.00012 0.00579 D33 -3.13892 0.00000 0.00044 -0.00044 0.00000 -3.13892 D34 3.13953 -0.00001 -0.00048 0.00062 0.00014 3.13967 D35 -0.00507 -0.00000 0.00021 -0.00019 0.00003 -0.00504 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004908 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-4.137482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013343 0.286259 0.118221 2 8 0 0.069593 -0.463859 1.341804 3 6 0 1.151116 -0.277939 2.149723 4 6 0 2.470774 -0.554014 1.731037 5 6 0 3.518201 -0.395218 2.620136 6 6 0 3.281574 0.010647 3.936898 7 6 0 1.976173 0.258294 4.358091 8 6 0 0.923771 0.116352 3.464620 9 1 0 -0.099657 0.304437 3.763622 10 1 0 1.787077 0.567820 5.379708 11 6 0 4.402603 0.169013 4.879681 12 8 0 5.568998 -0.019082 4.610030 13 1 0 4.105407 0.485362 5.900931 14 1 0 4.539693 -0.600461 2.315505 15 8 0 2.653567 -0.995020 0.449447 16 1 0 3.590925 -1.168380 0.303132 17 1 0 -0.957816 0.060508 -0.317169 18 1 0 0.077724 1.357090 0.330884 19 1 0 0.807202 -0.006869 -0.567038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436313 0.000000 3 C 2.395798 1.362714 0.000000 4 C 3.057156 2.434194 1.411742 0.000000 5 C 4.359819 3.678552 2.416224 1.383046 0.000000 6 C 5.033845 4.156500 2.795734 2.417036 1.398063 7 C 4.672257 3.640679 2.417676 2.793902 2.413590 8 C 3.472194 2.360637 1.391439 2.418247 2.775955 9 H 3.647196 2.546394 2.123267 3.387545 3.858235 10 H 5.559555 4.507636 3.398905 3.877983 3.396980 11 C 6.476947 5.629571 4.269028 3.764132 2.491197 12 O 7.150866 6.412689 5.063378 4.263067 2.882173 13 H 7.086915 6.162342 4.835497 4.597863 3.447296 14 H 5.109029 4.576958 3.407926 2.150392 1.085528 15 O 2.953332 2.784844 2.379602 1.367615 2.412312 16 H 3.866427 3.738311 3.186762 1.916010 2.443680 17 H 1.087970 2.020575 3.263081 4.040794 5.373098 18 H 1.093640 2.082758 2.670892 3.367408 4.488669 19 H 1.088906 2.096804 2.751826 2.889289 4.202192 6 7 8 9 10 6 C 0.000000 7 C 1.393845 0.000000 8 C 2.406960 1.387800 0.000000 9 H 3.398391 2.159768 1.082674 0.000000 10 H 2.150735 1.084096 2.148647 2.498174 0.000000 11 C 1.473304 2.483463 3.755988 4.640504 2.692592 12 O 2.384596 3.612312 4.786276 5.740621 3.903817 13 H 2.182082 2.639233 4.024251 4.720529 2.377631 14 H 2.141316 3.388400 3.861240 4.943628 4.281485 15 O 3.683487 4.160187 3.649467 4.500287 5.244116 16 H 3.832761 4.591896 4.331195 5.269210 5.660378 17 H 6.005998 5.523176 4.224384 4.177175 6.343991 18 H 5.008084 4.585833 3.474986 3.594889 5.388456 19 H 5.138898 5.068896 4.035224 4.435529 6.054272 11 12 13 14 15 11 C 0.000000 12 O 1.211845 0.000000 13 H 1.109664 2.015686 0.000000 14 H 2.680649 2.581146 3.771326 0.000000 15 O 4.903170 5.173262 5.832500 2.682410 0.000000 16 H 4.836552 4.876784 5.859600 2.296157 0.964417 17 H 7.466801 8.178199 8.030038 6.131106 3.839782 18 H 6.388087 7.096410 6.928750 5.261169 3.490193 19 H 6.528751 7.033981 7.277024 4.753199 2.327821 16 17 18 19 16 H 0.000000 17 H 4.752471 0.000000 18 H 4.326817 1.781415 0.000000 19 H 3.139334 1.783890 1.788515 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 3.367948 -0.009614 0.624712 2 8 0 2.513022 0.584787 -0.364623 3 6 0 1.166589 0.459101 -0.196366 4 6 0 0.518030 -0.794179 -0.155433 5 6 0 -0.858868 -0.848684 -0.037113 6 6 0 -1.617799 0.324251 0.016067 7 6 0 -0.980004 1.561827 -0.050463 8 6 0 0.402768 1.621318 -0.152396 9 1 0 0.924670 2.568530 -0.203303 10 1 0 -1.564625 2.474101 -0.015240 11 6 0 -3.084857 0.256715 0.133565 12 8 0 -3.730051 -0.766902 0.200671 13 1 0 -3.591663 1.243578 0.158132 14 1 0 -1.374729 -1.803150 -0.001722 15 8 0 1.292918 -1.916320 -0.258968 16 1 0 0.726653 -2.696813 -0.242341 17 1 0 4.378713 0.285810 0.351294 18 1 0 3.127620 0.386250 1.615461 19 1 0 3.283399 -1.095233 0.625649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5977856 0.6778031 0.5528122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4558600803 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000012 0.000007 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) = -535.482136353 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0038 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 0.000061655 -0.000015551 0.000103223 2 8 0.000025355 -0.000042280 0.000030647 3 6 -0.000020099 0.000010850 -0.000093258 4 6 0.000027672 0.000003446 0.000001515 5 6 0.000015663 -0.000018285 0.000011762 6 6 0.000041409 0.000052912 -0.000039690 7 6 -0.000051401 -0.000013904 0.000030002 8 6 -0.000086653 0.000005511 0.000088237 9 1 0.000012999 0.000012091 0.000035098 10 1 -0.000009987 0.000008230 -0.000003794 11 6 0.000008052 -0.000022666 -0.000002443 12 8 -0.000008972 0.000001868 0.000000351 13 1 -0.000002939 0.000009692 -0.000004590 14 1 0.000012804 -0.000009221 0.000014291 15 8 0.000012532 0.000002953 -0.000054373 16 1 0.000017168 -0.000033620 -0.000024433 17 1 0.000034461 0.000017554 -0.000030943 18 1 -0.000018741 0.000025483 -0.000049420 19 1 -0.000070979 0.000004938 -0.000012183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103223 RMS 0.000035826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114699 RMS 0.000030005 Search for a local minimum. Step number 50 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 12 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 1.32D-07 DEPred=-4.14D-08 R=-3.18D+00 Trust test=-3.18D+00 RLast= 5.73D-03 DXMaxT set to 7.93D-02 ITU= -1 0 1 1 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00185 0.00528 0.00928 0.01256 Eigenvalues --- 0.01831 0.02129 0.02167 0.02200 0.02226 Eigenvalues --- 0.02272 0.02350 0.02735 0.05949 0.08712 Eigenvalues --- 0.08809 0.11495 0.13349 0.14738 0.15408 Eigenvalues --- 0.15955 0.16038 0.16124 0.16797 0.20897 Eigenvalues --- 0.21584 0.22031 0.22513 0.23299 0.23999 Eigenvalues --- 0.24812 0.26718 0.28381 0.31978 0.32605 Eigenvalues --- 0.34464 0.34977 0.35308 0.35506 0.35681 Eigenvalues --- 0.36064 0.39573 0.42850 0.43943 0.44754 Eigenvalues --- 0.46812 0.47502 0.49394 0.49677 0.54643 Eigenvalues --- 0.98246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.85763830D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.06447 0.68602 0.79292 0.04163 -0.59313 RFO-DIIS coefs: 0.13703 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135113 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71424 0.00001 0.00020 -0.00033 -0.00013 2.71411 R2 2.05596 -0.00002 -0.00002 -0.00003 -0.00005 2.05592 R3 2.06668 0.00002 -0.00004 0.00014 0.00009 2.06677 R4 2.05773 -0.00005 -0.00009 -0.00011 -0.00021 2.05753 R5 2.57516 -0.00005 -0.00014 -0.00001 -0.00016 2.57500 R6 2.66781 0.00008 0.00024 -0.00009 0.00014 2.66795 R7 2.62944 0.00011 0.00026 -0.00001 0.00025 2.62968 R8 2.61358 0.00003 0.00006 0.00001 0.00006 2.61364 R9 2.58442 0.00009 0.00015 0.00000 0.00015 2.58457 R10 2.64196 0.00001 0.00000 -0.00000 -0.00000 2.64195 R11 2.05135 0.00001 0.00001 0.00000 0.00002 2.05137 R12 2.63398 0.00006 0.00011 0.00001 0.00012 2.63411 R13 2.78414 -0.00001 0.00000 -0.00001 -0.00001 2.78413 R14 2.62256 -0.00002 -0.00005 0.00000 -0.00005 2.62251 R15 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04865 R16 2.04596 -0.00000 -0.00002 0.00000 -0.00002 2.04594 R17 2.29006 -0.00001 -0.00000 -0.00000 -0.00001 2.29005 R18 2.09696 -0.00000 0.00000 -0.00000 -0.00000 2.09696 R19 1.82248 0.00003 0.00004 0.00000 0.00004 1.82253 A1 1.84160 0.00003 0.00041 -0.00029 0.00012 1.84172 A2 1.92133 0.00008 0.00024 0.00026 0.00049 1.92183 A3 1.94654 0.00003 -0.00006 0.00041 0.00035 1.94689 A4 1.91085 -0.00005 -0.00023 -0.00015 -0.00038 1.91047 A5 1.92098 -0.00007 -0.00041 -0.00013 -0.00055 1.92043 A6 1.92094 -0.00002 0.00005 -0.00010 -0.00004 1.92090 A7 2.05431 -0.00002 -0.00045 0.00041 -0.00004 2.05427 A8 2.14049 0.00001 0.00002 0.00000 0.00002 2.14051 A9 2.05924 -0.00004 -0.00010 -0.00006 -0.00016 2.05907 A10 2.08106 0.00003 0.00007 0.00006 0.00013 2.08119 A11 2.08843 -0.00003 -0.00003 -0.00007 -0.00009 2.08834 A12 2.05547 0.00001 -0.00009 0.00008 -0.00001 2.05546 A13 2.13912 0.00002 0.00011 -0.00001 0.00011 2.13922 A14 2.10670 -0.00000 -0.00010 0.00006 -0.00003 2.10667 A15 2.10661 0.00002 0.00021 -0.00006 0.00015 2.10676 A16 2.06971 -0.00001 -0.00011 0.00000 -0.00011 2.06959 A17 2.08829 0.00004 0.00015 -0.00002 0.00012 2.08841 A18 2.10032 -0.00002 -0.00006 -0.00001 -0.00007 2.10025 A19 2.09456 -0.00001 -0.00009 0.00003 -0.00006 2.09450 A20 2.09150 0.00000 0.00003 -0.00003 0.00000 2.09150 A21 2.09307 0.00001 -0.00002 0.00006 0.00004 2.09312 A22 2.09859 -0.00001 -0.00001 -0.00003 -0.00005 2.09855 A23 2.11002 -0.00004 -0.00014 0.00000 -0.00013 2.10989 A24 2.05404 0.00006 0.00033 0.00000 0.00033 2.05437 A25 2.11912 -0.00002 -0.00019 -0.00001 -0.00020 2.11892 A26 2.18131 0.00000 0.00004 -0.00003 0.00001 2.18131 A27 1.99960 -0.00000 -0.00001 -0.00002 -0.00003 1.99957 A28 2.10228 0.00000 -0.00003 0.00005 0.00002 2.10230 A29 1.90714 0.00005 0.00021 0.00005 0.00026 1.90740 D1 -3.05162 -0.00001 0.00351 0.00001 0.00352 -3.04810 D2 -0.99145 -0.00001 0.00359 -0.00020 0.00339 -0.98806 D3 1.14608 0.00004 0.00379 0.00013 0.00392 1.14999 D4 -1.05971 -0.00001 0.00008 0.00002 0.00010 -1.05960 D5 2.15696 -0.00001 0.00025 0.00002 0.00027 2.15723 D6 -3.09519 0.00000 0.00013 0.00003 0.00015 -3.09504 D7 0.02742 -0.00000 0.00004 0.00010 0.00014 0.02756 D8 -0.02958 -0.00001 -0.00005 0.00003 -0.00002 -0.02960 D9 3.09304 -0.00001 -0.00013 0.00010 -0.00004 3.09300 D10 3.08496 0.00001 0.00010 0.00008 0.00018 3.08514 D11 -0.05363 -0.00000 -0.00018 0.00005 -0.00012 -0.05375 D12 0.01581 0.00001 0.00026 0.00008 0.00034 0.01615 D13 -3.12278 0.00000 -0.00002 0.00005 0.00004 -3.12274 D14 0.02200 -0.00001 -0.00030 -0.00015 -0.00045 0.02154 D15 -3.13911 -0.00001 -0.00032 -0.00005 -0.00037 -3.13948 D16 -3.09967 -0.00000 -0.00021 -0.00023 -0.00044 -3.10011 D17 0.02240 -0.00000 -0.00023 -0.00012 -0.00035 0.02205 D18 -3.11356 0.00002 0.00220 -0.00005 0.00215 -3.11141 D19 0.00846 0.00001 0.00211 0.00002 0.00213 0.01059 D20 -0.00033 0.00002 0.00044 0.00017 0.00061 0.00028 D21 3.13480 0.00000 -0.00007 0.00001 -0.00007 3.13474 D22 -3.12282 0.00001 0.00045 0.00007 0.00052 -3.12229 D23 0.01232 -0.00000 -0.00006 -0.00010 -0.00016 0.01217 D24 -0.01369 -0.00001 -0.00022 -0.00007 -0.00029 -0.01398 D25 3.13559 -0.00001 -0.00013 0.00000 -0.00013 3.13546 D26 3.13434 0.00000 0.00029 0.00010 0.00039 3.13472 D27 0.00043 0.00001 0.00038 0.00017 0.00055 0.00098 D28 0.00921 0.00001 0.00042 -0.00051 -0.00009 0.00912 D29 -3.13205 -0.00000 -0.00024 0.00017 -0.00007 -3.13211 D30 -3.13886 -0.00001 -0.00009 -0.00068 -0.00077 -3.13963 D31 0.00307 -0.00001 -0.00075 0.00000 -0.00075 0.00232 D32 0.00579 -0.00001 -0.00013 -0.00006 -0.00019 0.00561 D33 -3.13892 0.00000 0.00016 -0.00003 0.00013 -3.13879 D34 3.13967 -0.00001 -0.00022 -0.00013 -0.00034 3.13933 D35 -0.00504 -0.00000 0.00007 -0.00010 -0.00003 -0.00507 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006228 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-2.569741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013443 0.286121 0.118326 2 8 0 0.069846 -0.464113 1.341749 3 6 0 1.151273 -0.278041 2.149619 4 6 0 2.471081 -0.553641 1.730837 5 6 0 3.518396 -0.394834 2.620119 6 6 0 3.281521 0.011048 3.936830 7 6 0 1.975972 0.258040 4.358158 8 6 0 0.923602 0.115764 3.464742 9 1 0 -0.099807 0.303493 3.764001 10 1 0 1.786760 0.567456 5.379787 11 6 0 4.402422 0.169325 4.879767 12 8 0 5.568832 -0.018941 4.610315 13 1 0 4.105079 0.485758 5.900948 14 1 0 4.540004 -0.599970 2.315768 15 8 0 2.653999 -0.994204 0.449028 16 1 0 3.591127 -1.169190 0.303020 17 1 0 -0.959085 0.063148 -0.315378 18 1 0 0.081020 1.356929 0.330354 19 1 0 0.804785 -0.009207 -0.568725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436243 0.000000 3 C 2.395639 1.362631 0.000000 4 C 3.057021 2.434201 1.411817 0.000000 5 C 4.359744 3.678523 2.416254 1.383080 0.000000 6 C 5.033584 4.156330 2.795648 2.417042 1.398062 7 C 4.672097 3.640542 2.417676 2.794061 2.413731 8 C 3.472162 2.360563 1.391569 2.418516 2.776159 9 H 3.647476 2.546627 2.123585 3.387905 3.858435 10 H 5.559387 4.507514 3.398926 3.878143 3.397107 11 C 6.476736 5.629391 4.268936 3.764109 2.491142 12 O 7.150761 6.412531 5.063298 4.263022 2.882093 13 H 7.086612 6.162115 4.835373 4.597839 3.447242 14 H 5.109174 4.577060 3.408040 2.150519 1.085538 15 O 2.953157 2.784923 2.379724 1.367694 2.412480 16 H 3.866764 3.738384 3.186999 1.916263 2.444149 17 H 1.087946 2.020587 3.262856 4.041468 5.373521 18 H 1.093688 2.083084 2.669886 3.365119 4.486341 19 H 1.088798 2.096899 2.753493 2.891529 4.204893 6 7 8 9 10 6 C 0.000000 7 C 1.393909 0.000000 8 C 2.406993 1.387774 0.000000 9 H 3.398348 2.159617 1.082665 0.000000 10 H 2.150820 1.084096 2.148596 2.497914 0.000000 11 C 1.473297 2.483467 3.755976 4.640367 2.692623 12 O 2.384591 3.612333 4.786298 5.740530 3.903846 13 H 2.182054 2.639158 4.024151 4.720257 2.377580 14 H 2.141253 3.388481 3.861448 4.943832 4.281524 15 O 3.683622 4.160425 3.649772 4.500724 5.244356 16 H 3.833196 4.592370 4.331661 5.269742 5.660852 17 H 6.005558 5.522181 4.223338 4.175819 6.342626 18 H 5.006123 4.584933 3.474884 3.596159 5.387911 19 H 5.141465 5.071221 4.037152 4.437183 6.056535 11 12 13 14 15 11 C 0.000000 12 O 1.211841 0.000000 13 H 1.109664 2.015695 0.000000 14 H 2.680454 2.580897 3.771138 0.000000 15 O 4.903287 5.173364 5.832611 2.682750 0.000000 16 H 4.836986 4.877210 5.860017 2.296853 0.964441 17 H 7.466363 8.178196 8.029139 6.132098 3.841444 18 H 6.386085 7.094164 6.927013 5.258694 3.487426 19 H 6.531534 7.036952 7.279671 4.756171 2.329300 16 17 18 19 16 H 0.000000 17 H 4.754524 0.000000 18 H 4.324682 1.781196 0.000000 19 H 3.141529 1.783439 1.788438 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 3.367828 -0.009497 0.624552 2 8 0 2.512877 0.584864 -0.364685 3 6 0 1.166547 0.459082 -0.196353 4 6 0 0.518038 -0.794304 -0.155290 5 6 0 -0.858904 -0.848763 -0.037066 6 6 0 -1.617729 0.324225 0.016419 7 6 0 -0.980002 1.561891 -0.050429 8 6 0 0.402720 1.621460 -0.152640 9 1 0 0.924362 2.568799 -0.203662 10 1 0 -1.564626 2.474158 -0.015086 11 6 0 -3.084795 0.256691 0.133722 12 8 0 -3.730039 -0.766923 0.200317 13 1 0 -3.591539 1.243576 0.158631 14 1 0 -1.374962 -1.803143 -0.001900 15 8 0 1.293070 -1.916460 -0.258630 16 1 0 0.726900 -2.697089 -0.243906 17 1 0 4.378269 0.288936 0.353308 18 1 0 3.125579 0.383466 1.616040 19 1 0 3.286526 -1.095254 0.623069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975187 0.6778267 0.5528101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4488567208 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000026 0.000004 -0.000017 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) = -535.482136603 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0038 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 -0.000040072 0.000043234 0.000037882 2 8 -0.000002573 -0.000007817 -0.000018070 3 6 0.000017380 0.000000918 0.000004595 4 6 0.000011904 -0.000002380 0.000004549 5 6 -0.000004535 0.000003164 -0.000004982 6 6 0.000008985 0.000002788 0.000002172 7 6 -0.000001889 -0.000000327 0.000000668 8 6 -0.000010222 0.000005123 0.000010213 9 1 0.000000242 -0.000001927 0.000002174 10 1 -0.000001366 0.000002302 -0.000000984 11 6 -0.000001087 -0.000013139 -0.000001797 12 8 0.000001194 0.000003394 0.000000171 13 1 0.000000871 0.000008515 -0.000001774 14 1 0.000001472 0.000000059 0.000001869 15 8 -0.000007197 -0.000000567 -0.000006347 16 1 -0.000003040 -0.000002825 0.000004464 17 1 -0.000005118 -0.000002078 -0.000012356 18 1 0.000002639 -0.000016490 -0.000011165 19 1 0.000032412 -0.000021948 -0.000011283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043234 RMS 0.000012459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036304 RMS 0.000007884 Search for a local minimum. Step number 51 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 12 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -2.49D-07 DEPred=-2.57D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 7.30D-03 DXMaxT set to 7.93D-02 ITU= 0 -1 0 1 1 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00244 0.00568 0.00832 0.01332 Eigenvalues --- 0.01789 0.02136 0.02163 0.02200 0.02220 Eigenvalues --- 0.02300 0.02391 0.02701 0.06034 0.07074 Eigenvalues --- 0.08970 0.12748 0.13173 0.14883 0.15253 Eigenvalues --- 0.15966 0.16042 0.16243 0.16560 0.21144 Eigenvalues --- 0.21671 0.21993 0.22526 0.23288 0.24146 Eigenvalues --- 0.24884 0.26926 0.30684 0.32158 0.32619 Eigenvalues --- 0.34715 0.35048 0.35298 0.35504 0.35672 Eigenvalues --- 0.36252 0.40039 0.42468 0.43619 0.45183 Eigenvalues --- 0.46789 0.47270 0.49272 0.49726 0.54691 Eigenvalues --- 0.98274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.44026255D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84622 -0.05572 0.24424 0.12599 -0.02312 RFO-DIIS coefs: -0.16835 0.03075 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042894 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71411 0.00000 0.00016 -0.00013 0.00002 2.71413 R2 2.05592 0.00001 0.00001 0.00003 0.00004 2.05596 R3 2.06677 -0.00002 0.00001 -0.00004 -0.00003 2.06674 R4 2.05753 0.00004 0.00001 0.00016 0.00018 2.05771 R5 2.57500 0.00002 -0.00012 0.00014 0.00002 2.57502 R6 2.66795 -0.00000 0.00003 0.00002 0.00005 2.66800 R7 2.62968 0.00001 0.00012 -0.00012 -0.00000 2.62968 R8 2.61364 -0.00000 0.00003 -0.00006 -0.00003 2.61361 R9 2.58457 0.00000 0.00006 -0.00007 -0.00001 2.58456 R10 2.64195 0.00000 -0.00003 0.00005 0.00002 2.64197 R11 2.05137 0.00000 0.00000 -0.00001 -0.00000 2.05137 R12 2.63411 0.00001 0.00006 -0.00006 -0.00000 2.63410 R13 2.78413 -0.00000 -0.00001 -0.00000 -0.00002 2.78411 R14 2.62251 0.00000 -0.00007 0.00009 0.00002 2.62253 R15 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R16 2.04594 -0.00000 -0.00000 0.00001 0.00000 2.04595 R17 2.29005 0.00000 0.00000 0.00000 0.00001 2.29005 R18 2.09696 0.00000 0.00001 -0.00000 0.00000 2.09697 R19 1.82253 -0.00000 0.00000 -0.00002 -0.00001 1.82252 A1 1.84172 0.00002 0.00019 -0.00015 0.00004 1.84176 A2 1.92183 0.00002 -0.00006 0.00031 0.00025 1.92207 A3 1.94689 -0.00003 -0.00001 -0.00028 -0.00029 1.94660 A4 1.91047 0.00000 0.00003 0.00009 0.00012 1.91059 A5 1.92043 0.00000 -0.00010 0.00001 -0.00010 1.92033 A6 1.92090 0.00000 -0.00003 0.00002 -0.00001 1.92089 A7 2.05427 -0.00001 0.00002 -0.00002 -0.00000 2.05427 A8 2.14051 -0.00001 0.00011 -0.00015 -0.00004 2.14047 A9 2.05907 0.00001 -0.00004 0.00008 0.00004 2.05911 A10 2.08119 0.00000 -0.00006 0.00007 0.00001 2.08119 A11 2.08834 0.00000 0.00004 -0.00002 0.00002 2.08836 A12 2.05546 -0.00001 -0.00002 -0.00004 -0.00006 2.05540 A13 2.13922 0.00001 -0.00003 0.00007 0.00004 2.13926 A14 2.10667 -0.00000 -0.00001 -0.00001 -0.00002 2.10665 A15 2.10676 0.00000 0.00004 -0.00001 0.00003 2.10679 A16 2.06959 -0.00000 -0.00002 0.00001 -0.00001 2.06958 A17 2.08841 -0.00000 -0.00001 -0.00000 -0.00001 2.08840 A18 2.10025 -0.00000 0.00001 -0.00001 -0.00000 2.10025 A19 2.09450 0.00000 -0.00000 0.00001 0.00001 2.09451 A20 2.09150 0.00000 0.00003 0.00001 0.00004 2.09154 A21 2.09312 0.00000 -0.00002 0.00002 -0.00001 2.09311 A22 2.09855 -0.00000 -0.00001 -0.00002 -0.00003 2.09851 A23 2.10989 -0.00001 0.00000 -0.00005 -0.00004 2.10984 A24 2.05437 0.00001 0.00002 0.00003 0.00005 2.05442 A25 2.11892 0.00000 -0.00002 0.00002 -0.00000 2.11892 A26 2.18131 0.00000 0.00002 -0.00001 0.00001 2.18133 A27 1.99957 -0.00000 0.00001 -0.00001 -0.00000 1.99957 A28 2.10230 -0.00000 -0.00003 0.00002 -0.00001 2.10229 A29 1.90740 -0.00001 -0.00001 -0.00004 -0.00005 1.90735 D1 -3.04810 -0.00001 0.00054 -0.00018 0.00035 -3.04775 D2 -0.98806 0.00001 0.00064 -0.00000 0.00064 -0.98742 D3 1.14999 -0.00000 0.00055 0.00005 0.00060 1.15060 D4 -1.05960 0.00001 0.00041 0.00006 0.00047 -1.05914 D5 2.15723 0.00001 0.00037 0.00011 0.00048 2.15771 D6 -3.09504 -0.00000 -0.00018 -0.00006 -0.00024 -3.09528 D7 0.02756 -0.00000 -0.00030 0.00006 -0.00024 0.02732 D8 -0.02960 -0.00000 -0.00014 -0.00012 -0.00026 -0.02986 D9 3.09300 -0.00000 -0.00026 -0.00000 -0.00026 3.09275 D10 3.08514 0.00000 0.00017 0.00003 0.00020 3.08534 D11 -0.05375 0.00000 0.00011 0.00010 0.00021 -0.05355 D12 0.01615 0.00000 0.00012 0.00009 0.00022 0.01637 D13 -3.12274 0.00000 0.00006 0.00017 0.00022 -3.12252 D14 0.02154 0.00000 0.00005 0.00007 0.00012 0.02166 D15 -3.13948 0.00000 -0.00002 0.00011 0.00009 -3.13939 D16 -3.10011 0.00000 0.00018 -0.00005 0.00012 -3.09999 D17 0.02205 0.00000 0.00011 -0.00001 0.00009 0.02214 D18 -3.11141 0.00000 -0.00002 -0.00001 -0.00004 -3.11145 D19 0.01059 0.00000 -0.00014 0.00011 -0.00004 0.01056 D20 0.00028 0.00000 0.00005 0.00000 0.00005 0.00033 D21 3.13474 0.00000 0.00000 0.00002 0.00002 3.13475 D22 -3.12229 0.00000 0.00012 -0.00003 0.00008 -3.12221 D23 0.01217 0.00000 0.00007 -0.00002 0.00005 0.01222 D24 -0.01398 -0.00000 -0.00006 -0.00003 -0.00009 -0.01407 D25 3.13546 -0.00000 -0.00005 -0.00004 -0.00008 3.13538 D26 3.13472 -0.00000 -0.00002 -0.00004 -0.00006 3.13467 D27 0.00098 -0.00000 -0.00000 -0.00005 -0.00005 0.00093 D28 0.00912 0.00000 0.00011 -0.00029 -0.00017 0.00895 D29 -3.13211 -0.00001 -0.00017 -0.00016 -0.00033 -3.13245 D30 -3.13963 0.00000 0.00007 -0.00027 -0.00021 -3.13983 D31 0.00232 -0.00001 -0.00022 -0.00015 -0.00037 0.00196 D32 0.00561 -0.00000 -0.00003 -0.00002 -0.00005 0.00556 D33 -3.13879 -0.00000 0.00004 -0.00010 -0.00005 -3.13884 D34 3.13933 -0.00000 -0.00004 -0.00001 -0.00005 3.13927 D35 -0.00507 -0.00000 0.00003 -0.00009 -0.00006 -0.00513 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-2.241353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013641 0.286175 0.118248 2 8 0 0.069709 -0.463877 1.341811 3 6 0 1.151127 -0.277987 2.149754 4 6 0 2.470943 -0.553553 1.730887 5 6 0 3.518311 -0.394696 2.620070 6 6 0 3.281490 0.011068 3.936839 7 6 0 1.975935 0.257815 4.358294 8 6 0 0.923481 0.115539 3.464963 9 1 0 -0.099925 0.303048 3.764379 10 1 0 1.786761 0.567059 5.379981 11 6 0 4.402444 0.169428 4.879685 12 8 0 5.568848 -0.018823 4.610183 13 1 0 4.105174 0.486075 5.900824 14 1 0 4.539918 -0.599716 2.315644 15 8 0 2.653721 -0.994131 0.449067 16 1 0 3.590843 -1.169053 0.302989 17 1 0 -0.959071 0.063727 -0.315366 18 1 0 0.082156 1.357004 0.329788 19 1 0 0.804760 -0.010161 -0.568775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436256 0.000000 3 C 2.395656 1.362641 0.000000 4 C 3.056809 2.434204 1.411843 0.000000 5 C 4.359520 3.678531 2.416274 1.383063 0.000000 6 C 5.033503 4.156354 2.795652 2.417024 1.398073 7 C 4.672194 3.640564 2.417652 2.794033 2.413735 8 C 3.472381 2.360599 1.391568 2.418542 2.776208 9 H 3.647938 2.546720 2.123616 3.387952 3.858487 10 H 5.559559 4.507540 3.398898 3.878114 3.397109 11 C 6.476613 5.629407 4.268931 3.764084 2.491142 12 O 7.150583 6.412555 5.063313 4.263015 2.882105 13 H 7.086522 6.162141 4.835361 4.597816 3.447247 14 H 5.108868 4.577070 3.408069 2.150518 1.085536 15 O 2.952735 2.784830 2.379703 1.367691 2.412488 16 H 3.866289 3.738290 3.186966 1.916222 2.444127 17 H 1.087968 2.020641 3.262901 4.041433 5.373443 18 H 1.093672 2.083256 2.669864 3.364463 4.485645 19 H 1.088892 2.096783 2.753561 2.891347 4.204755 6 7 8 9 10 6 C 0.000000 7 C 1.393908 0.000000 8 C 2.407028 1.387783 0.000000 9 H 3.398376 2.159625 1.082668 0.000000 10 H 2.150814 1.084096 2.148585 2.497891 0.000000 11 C 1.473288 2.483467 3.755999 4.640377 2.692620 12 O 2.384595 3.612340 4.786337 5.740555 3.903848 13 H 2.182046 2.639159 4.024163 4.720250 2.377577 14 H 2.141255 3.388478 3.861495 4.943881 4.281519 15 O 3.683622 4.160387 3.649758 4.500726 5.244316 16 H 3.833177 4.592317 4.331637 5.269732 5.660799 17 H 6.005529 5.522231 4.223456 4.176090 6.342706 18 H 5.005806 4.585137 3.475398 3.597276 5.388334 19 H 5.141517 5.071437 4.037443 4.437655 6.056832 11 12 13 14 15 11 C 0.000000 12 O 1.211845 0.000000 13 H 1.109666 2.015693 0.000000 14 H 2.680446 2.580900 3.771135 0.000000 15 O 4.903294 5.173401 5.832614 2.682800 0.000000 16 H 4.836980 4.877238 5.860012 2.296882 0.964435 17 H 7.466297 8.178116 8.029071 6.131986 3.841313 18 H 6.385671 7.093551 6.926733 5.257758 3.486403 19 H 6.531562 7.036918 7.279745 4.755928 2.328702 16 17 18 19 16 H 0.000000 17 H 4.754348 0.000000 18 H 4.323490 1.781276 0.000000 19 H 3.140901 1.783473 1.788494 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 3.367707 -0.009780 0.624651 2 8 0 2.512894 0.585070 -0.364429 3 6 0 1.166528 0.459261 -0.196313 4 6 0 0.518081 -0.794190 -0.155357 5 6 0 -0.858833 -0.848765 -0.037070 6 6 0 -1.617742 0.324180 0.016438 7 6 0 -0.980099 1.561884 -0.050515 8 6 0 0.402625 1.621593 -0.152743 9 1 0 0.924158 2.568988 -0.203889 10 1 0 -1.564791 2.474109 -0.015233 11 6 0 -3.084787 0.256544 0.133833 12 8 0 -3.729984 -0.767110 0.200319 13 1 0 -3.591573 1.243402 0.159090 14 1 0 -1.374836 -1.803173 -0.001900 15 8 0 1.293234 -1.916243 -0.258869 16 1 0 0.727120 -2.696905 -0.244170 17 1 0 4.378194 0.289027 0.353905 18 1 0 3.125110 0.382094 1.616467 19 1 0 3.286599 -1.095644 0.622020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975163 0.6778345 0.5528180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4505312919 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000004 -0.000015 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) = -535.482136613 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0038 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 0.000017904 -0.000029633 -0.000032303 2 8 -0.000014026 0.000019578 0.000005478 3 6 0.000022719 -0.000009013 -0.000009272 4 6 -0.000018269 0.000005472 0.000007782 5 6 -0.000000752 0.000002122 0.000006361 6 6 0.000004767 -0.000003991 -0.000004976 7 6 -0.000005520 0.000001448 0.000003942 8 6 -0.000001908 0.000003848 0.000006335 9 1 0.000002322 0.000002535 -0.000001977 10 1 -0.000000311 0.000002815 -0.000000087 11 6 0.000004225 0.000003472 0.000000130 12 8 -0.000003479 -0.000000490 -0.000000468 13 1 -0.000000072 0.000000344 -0.000000975 14 1 0.000002110 -0.000000932 0.000000212 15 8 0.000005625 0.000000012 -0.000003991 16 1 0.000003769 -0.000006062 -0.000001933 17 1 0.000002251 0.000008462 0.000003949 18 1 -0.000003120 -0.000015611 0.000009163 19 1 -0.000018233 0.000015623 0.000012629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032303 RMS 0.000009837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027060 RMS 0.000006639 Search for a local minimum. Step number 52 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 12 13 14 15 16 19 17 20 25 24 26 28 27 31 33 35 36 34 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.06D-08 DEPred=-2.24D-08 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.56D-03 DXMaxT set to 7.93D-02 ITU= 0 0 -1 0 1 1 1 -1 -1 1 1 1 -1 1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00314 0.00563 0.00766 0.01428 Eigenvalues --- 0.01837 0.02133 0.02164 0.02200 0.02217 Eigenvalues --- 0.02282 0.02396 0.02664 0.06984 0.07881 Eigenvalues --- 0.09448 0.12611 0.13446 0.14914 0.15948 Eigenvalues --- 0.16003 0.16027 0.16531 0.18945 0.21380 Eigenvalues --- 0.21670 0.22054 0.22638 0.23265 0.24154 Eigenvalues --- 0.24927 0.28060 0.31237 0.32605 0.32797 Eigenvalues --- 0.34809 0.35273 0.35333 0.35511 0.35677 Eigenvalues --- 0.36364 0.39950 0.41735 0.43592 0.45028 Eigenvalues --- 0.46576 0.47242 0.49238 0.49851 0.54741 Eigenvalues --- 0.98288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.38657823D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93238 0.48069 0.08948 -0.54995 0.04741 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016092 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71413 -0.00000 -0.00011 0.00011 -0.00000 2.71413 R2 2.05596 -0.00001 -0.00001 -0.00000 -0.00001 2.05595 R3 2.06674 -0.00001 0.00006 -0.00012 -0.00006 2.06669 R4 2.05771 -0.00003 -0.00003 -0.00006 -0.00008 2.05762 R5 2.57502 0.00001 0.00019 -0.00013 0.00006 2.57508 R6 2.66800 -0.00001 0.00006 -0.00009 -0.00002 2.66797 R7 2.62968 0.00001 -0.00007 0.00010 0.00003 2.62972 R8 2.61361 0.00000 -0.00001 0.00002 0.00002 2.61363 R9 2.58456 0.00001 -0.00004 0.00007 0.00003 2.58459 R10 2.64197 -0.00000 0.00004 -0.00006 -0.00002 2.64196 R11 2.05137 0.00000 0.00000 0.00000 0.00001 2.05137 R12 2.63410 0.00000 -0.00005 0.00007 0.00001 2.63412 R13 2.78411 -0.00000 0.00003 -0.00003 0.00001 2.78412 R14 2.62253 -0.00000 0.00010 -0.00010 -0.00000 2.62253 R15 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R16 2.04595 -0.00000 -0.00001 0.00000 -0.00001 2.04594 R17 2.29005 -0.00000 -0.00001 0.00001 -0.00000 2.29005 R18 2.09697 -0.00000 -0.00001 0.00000 -0.00000 2.09696 R19 1.82252 0.00001 0.00002 -0.00001 0.00001 1.82253 A1 1.84176 0.00001 -0.00010 0.00022 0.00011 1.84187 A2 1.92207 -0.00003 0.00011 -0.00033 -0.00022 1.92185 A3 1.94660 0.00002 0.00017 -0.00006 0.00012 1.94672 A4 1.91059 -0.00000 -0.00016 0.00005 -0.00011 1.91047 A5 1.92033 0.00000 -0.00006 0.00019 0.00013 1.92046 A6 1.92089 0.00000 0.00003 -0.00006 -0.00003 1.92086 A7 2.05427 0.00001 0.00006 -0.00005 0.00001 2.05428 A8 2.14047 0.00002 0.00002 0.00008 0.00010 2.14056 A9 2.05911 -0.00001 -0.00013 0.00004 -0.00009 2.05902 A10 2.08119 -0.00000 0.00011 -0.00011 -0.00001 2.08119 A11 2.08836 -0.00000 -0.00010 0.00008 -0.00002 2.08834 A12 2.05540 0.00001 0.00008 -0.00003 0.00005 2.05545 A13 2.13926 -0.00001 0.00002 -0.00005 -0.00003 2.13923 A14 2.10665 0.00000 0.00002 0.00001 0.00002 2.10668 A15 2.10679 -0.00000 0.00003 -0.00005 -0.00002 2.10677 A16 2.06958 -0.00000 -0.00005 0.00004 -0.00001 2.06957 A17 2.08840 -0.00000 0.00006 -0.00006 0.00001 2.08841 A18 2.10025 -0.00000 -0.00004 0.00004 -0.00000 2.10024 A19 2.09451 0.00000 -0.00002 0.00002 -0.00000 2.09451 A20 2.09154 -0.00000 -0.00005 0.00002 -0.00003 2.09151 A21 2.09311 0.00000 0.00006 -0.00005 0.00001 2.09312 A22 2.09851 0.00000 -0.00001 0.00003 0.00002 2.09854 A23 2.10984 0.00000 -0.00003 0.00006 0.00003 2.10987 A24 2.05442 -0.00000 0.00010 -0.00013 -0.00003 2.05439 A25 2.11892 -0.00000 -0.00007 0.00008 0.00000 2.11892 A26 2.18133 -0.00000 -0.00001 0.00001 -0.00001 2.18132 A27 1.99957 0.00000 -0.00001 0.00002 0.00001 1.99957 A28 2.10229 0.00000 0.00003 -0.00003 0.00000 2.10229 A29 1.90735 0.00001 0.00009 -0.00006 0.00003 1.90738 D1 -3.04775 0.00001 -0.00033 0.00006 -0.00027 -3.04802 D2 -0.98742 -0.00000 -0.00052 0.00007 -0.00045 -0.98787 D3 1.15060 -0.00001 -0.00029 -0.00027 -0.00055 1.15004 D4 -1.05914 -0.00000 0.00023 -0.00005 0.00019 -1.05895 D5 2.15771 -0.00000 0.00024 -0.00005 0.00019 2.15790 D6 -3.09528 0.00000 0.00014 -0.00012 0.00002 -3.09526 D7 0.02732 0.00000 0.00012 -0.00009 0.00003 0.02735 D8 -0.02986 0.00000 0.00012 -0.00010 0.00002 -0.02984 D9 3.09275 0.00000 0.00010 -0.00007 0.00002 3.09277 D10 3.08534 -0.00000 -0.00003 -0.00003 -0.00006 3.08528 D11 -0.05355 -0.00000 -0.00011 0.00005 -0.00005 -0.05360 D12 0.01637 -0.00000 -0.00002 -0.00005 -0.00006 0.01630 D13 -3.12252 -0.00000 -0.00009 0.00004 -0.00005 -3.12257 D14 0.02166 -0.00000 -0.00019 0.00025 0.00006 0.02172 D15 -3.13939 -0.00000 -0.00011 0.00018 0.00006 -3.13933 D16 -3.09999 0.00000 -0.00017 0.00022 0.00005 -3.09994 D17 0.02214 0.00000 -0.00009 0.00014 0.00005 0.02220 D18 -3.11145 0.00000 0.00031 0.00034 0.00065 -3.11080 D19 0.01056 0.00000 0.00028 0.00038 0.00066 0.01122 D20 0.00033 -0.00000 0.00016 -0.00024 -0.00008 0.00025 D21 3.13475 -0.00000 0.00002 -0.00001 0.00001 3.13477 D22 -3.12221 -0.00000 0.00008 -0.00017 -0.00009 -3.12230 D23 0.01222 0.00000 -0.00005 0.00006 0.00001 0.01223 D24 -0.01407 0.00000 -0.00005 0.00009 0.00003 -0.01404 D25 3.13538 0.00000 -0.00000 0.00005 0.00005 3.13543 D26 3.13467 -0.00000 0.00008 -0.00014 -0.00006 3.13460 D27 0.00093 0.00000 0.00013 -0.00018 -0.00005 0.00088 D28 0.00895 -0.00000 0.00005 -0.00007 -0.00002 0.00893 D29 -3.13245 0.00000 0.00027 -0.00028 -0.00001 -3.13246 D30 -3.13983 -0.00000 -0.00008 0.00015 0.00007 -3.13976 D31 0.00196 0.00000 0.00014 -0.00005 0.00009 0.00204 D32 0.00556 0.00000 -0.00001 0.00005 0.00004 0.00560 D33 -3.13884 0.00000 0.00006 -0.00003 0.00003 -3.13881 D34 3.13927 -0.00000 -0.00007 0.00009 0.00002 3.13930 D35 -0.00513 0.00000 0.00001 0.00000 0.00001 -0.00511 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.447077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4363 -DE/DX = 0.0 ! ! R2 R(1,17) 1.088 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3626 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4118 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3916 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3677 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4733 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3878 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2118 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1097 -DE/DX = 0.0 ! ! R19 R(15,16) 0.9644 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.525 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.1266 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.532 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4687 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.0271 -DE/DX = 0.0 ! ! A6 A(18,1,19) 110.0587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.701 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.6396 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.9785 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.2436 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6542 -DE/DX = 0.0 ! ! A12 A(3,4,15) 117.7657 -DE/DX = 0.0 ! ! A13 A(5,4,15) 122.5707 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7024 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.7101 -DE/DX = 0.0 ! ! A16 A(6,5,14) 118.5784 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6567 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3352 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.0068 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.8363 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.9261 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.236 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.8852 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.7096 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.405 -DE/DX = 0.0 ! ! A26 A(6,11,12) 124.9809 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5667 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.4524 -DE/DX = 0.0 ! ! A29 A(4,15,16) 109.2831 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -174.6232 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -56.575 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 65.9242 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -60.684 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 123.6276 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -177.3465 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 1.5653 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.7106 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 177.2013 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 176.7769 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -3.068 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.9378 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.9071 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.2413 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) -179.8738 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) -177.6161 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 1.2687 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) -178.273 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 0.6049 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.0187 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 179.6082 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) -178.8895 -DE/DX = 0.0 ! ! D23 D(14,5,6,11) 0.7 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -0.806 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 179.644 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 179.6031 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 0.0532 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 0.5128 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) -179.476 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) -179.8991 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 0.112 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.3187 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.8422 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.8672 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.2937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013641 0.286175 0.118248 2 8 0 0.069709 -0.463877 1.341811 3 6 0 1.151127 -0.277987 2.149754 4 6 0 2.470943 -0.553553 1.730887 5 6 0 3.518311 -0.394696 2.620070 6 6 0 3.281490 0.011068 3.936839 7 6 0 1.975935 0.257815 4.358294 8 6 0 0.923481 0.115539 3.464963 9 1 0 -0.099925 0.303048 3.764379 10 1 0 1.786761 0.567059 5.379981 11 6 0 4.402444 0.169428 4.879685 12 8 0 5.568848 -0.018823 4.610183 13 1 0 4.105174 0.486075 5.900824 14 1 0 4.539918 -0.599716 2.315644 15 8 0 2.653721 -0.994131 0.449067 16 1 0 3.590843 -1.169053 0.302989 17 1 0 -0.959071 0.063727 -0.315366 18 1 0 0.082156 1.357004 0.329788 19 1 0 0.804760 -0.010161 -0.568775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436256 0.000000 3 C 2.395656 1.362641 0.000000 4 C 3.056809 2.434204 1.411843 0.000000 5 C 4.359520 3.678531 2.416274 1.383063 0.000000 6 C 5.033503 4.156354 2.795652 2.417024 1.398073 7 C 4.672194 3.640564 2.417652 2.794033 2.413735 8 C 3.472381 2.360599 1.391568 2.418542 2.776208 9 H 3.647938 2.546720 2.123616 3.387952 3.858487 10 H 5.559559 4.507540 3.398898 3.878114 3.397109 11 C 6.476613 5.629407 4.268931 3.764084 2.491142 12 O 7.150583 6.412555 5.063313 4.263015 2.882105 13 H 7.086522 6.162141 4.835361 4.597816 3.447247 14 H 5.108868 4.577070 3.408069 2.150518 1.085536 15 O 2.952735 2.784830 2.379703 1.367691 2.412488 16 H 3.866289 3.738290 3.186966 1.916222 2.444127 17 H 1.087968 2.020641 3.262901 4.041433 5.373443 18 H 1.093672 2.083256 2.669864 3.364463 4.485645 19 H 1.088892 2.096783 2.753561 2.891347 4.204755 6 7 8 9 10 6 C 0.000000 7 C 1.393908 0.000000 8 C 2.407028 1.387783 0.000000 9 H 3.398376 2.159625 1.082668 0.000000 10 H 2.150814 1.084096 2.148585 2.497891 0.000000 11 C 1.473288 2.483467 3.755999 4.640377 2.692620 12 O 2.384595 3.612340 4.786337 5.740555 3.903848 13 H 2.182046 2.639159 4.024163 4.720250 2.377577 14 H 2.141255 3.388478 3.861495 4.943881 4.281519 15 O 3.683622 4.160387 3.649758 4.500726 5.244316 16 H 3.833177 4.592317 4.331637 5.269732 5.660799 17 H 6.005529 5.522231 4.223456 4.176090 6.342706 18 H 5.005806 4.585137 3.475398 3.597276 5.388334 19 H 5.141517 5.071437 4.037443 4.437655 6.056832 11 12 13 14 15 11 C 0.000000 12 O 1.211845 0.000000 13 H 1.109666 2.015693 0.000000 14 H 2.680446 2.580900 3.771135 0.000000 15 O 4.903294 5.173401 5.832614 2.682800 0.000000 16 H 4.836980 4.877238 5.860012 2.296882 0.964435 17 H 7.466297 8.178116 8.029071 6.131986 3.841313 18 H 6.385671 7.093551 6.926733 5.257758 3.486403 19 H 6.531562 7.036918 7.279745 4.755928 2.328702 16 17 18 19 16 H 0.000000 17 H 4.754348 0.000000 18 H 4.323490 1.781276 0.000000 19 H 3.140901 1.783473 1.788494 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 3.367707 -0.009780 0.624651 2 8 0 2.512894 0.585070 -0.364429 3 6 0 1.166528 0.459261 -0.196313 4 6 0 0.518081 -0.794190 -0.155357 5 6 0 -0.858833 -0.848765 -0.037070 6 6 0 -1.617742 0.324180 0.016438 7 6 0 -0.980099 1.561884 -0.050515 8 6 0 0.402625 1.621593 -0.152743 9 1 0 0.924158 2.568988 -0.203889 10 1 0 -1.564791 2.474109 -0.015233 11 6 0 -3.084787 0.256544 0.133833 12 8 0 -3.729984 -0.767110 0.200319 13 1 0 -3.591573 1.243402 0.159090 14 1 0 -1.374836 -1.803173 -0.001900 15 8 0 1.293234 -1.916243 -0.258869 16 1 0 0.727120 -2.696905 -0.244170 17 1 0 4.378194 0.289027 0.353905 18 1 0 3.125110 0.382094 1.616467 19 1 0 3.286599 -1.095644 0.622020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975163 0.6778345 0.5528180 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17791 -19.15960 -19.12250 -10.26235 -10.25757 Alpha occ. eigenvalues -- -10.25257 -10.22578 -10.19553 -10.19510 -10.19469 Alpha occ. eigenvalues -- -10.19120 -1.09324 -1.06842 -1.05188 -0.87875 Alpha occ. eigenvalues -- -0.78566 -0.76901 -0.71510 -0.66904 -0.63441 Alpha occ. eigenvalues -- -0.58997 -0.56898 -0.53768 -0.50913 -0.48694 Alpha occ. eigenvalues -- -0.47944 -0.45782 -0.45444 -0.44674 -0.43431 Alpha occ. eigenvalues -- -0.42372 -0.40695 -0.40138 -0.38394 -0.37034 Alpha occ. eigenvalues -- -0.34753 -0.30745 -0.26724 -0.26651 -0.24596 Alpha virt. eigenvalues -- -0.07506 -0.02463 -0.01250 0.00614 0.01308 Alpha virt. eigenvalues -- 0.02005 0.02715 0.03309 0.03770 0.04362 Alpha virt. eigenvalues -- 0.05383 0.05844 0.06561 0.07836 0.08188 Alpha virt. eigenvalues -- 0.09087 0.09635 0.10339 0.11695 0.12114 Alpha virt. eigenvalues -- 0.12368 0.13487 0.13625 0.13849 0.14003 Alpha virt. eigenvalues -- 0.14750 0.14918 0.16431 0.16536 0.17691 Alpha virt. eigenvalues -- 0.18289 0.18409 0.18744 0.19487 0.19956 Alpha virt. eigenvalues -- 0.20677 0.21222 0.21597 0.21952 0.22637 Alpha virt. eigenvalues -- 0.22947 0.23661 0.24923 0.25656 0.25937 Alpha virt. eigenvalues -- 0.26797 0.27238 0.27852 0.27926 0.28680 Alpha virt. eigenvalues -- 0.29985 0.30254 0.31185 0.31718 0.32399 Alpha virt. eigenvalues -- 0.33706 0.33893 0.34811 0.35996 0.36907 Alpha virt. eigenvalues -- 0.37410 0.39110 0.39841 0.41086 0.44041 Alpha virt. eigenvalues -- 0.44524 0.47205 0.48234 0.49349 0.49809 Alpha virt. eigenvalues -- 0.49939 0.51526 0.52282 0.53090 0.54496 Alpha virt. eigenvalues -- 0.54950 0.55464 0.56021 0.58684 0.58880 Alpha virt. eigenvalues -- 0.60023 0.60190 0.61313 0.61703 0.62166 Alpha virt. eigenvalues -- 0.63693 0.65381 0.66348 0.67181 0.68522 Alpha virt. eigenvalues -- 0.68719 0.69534 0.70085 0.70874 0.72674 Alpha virt. eigenvalues -- 0.74162 0.75188 0.76391 0.76656 0.78326 Alpha virt. eigenvalues -- 0.78630 0.80609 0.81478 0.82898 0.83432 Alpha virt. eigenvalues -- 0.86361 0.86903 0.88047 0.88561 0.90718 Alpha virt. eigenvalues -- 0.91366 0.94195 0.96503 0.98828 0.99810 Alpha virt. eigenvalues -- 1.00409 1.02705 1.04220 1.04953 1.06808 Alpha virt. eigenvalues -- 1.07875 1.08216 1.10205 1.11475 1.13315 Alpha virt. eigenvalues -- 1.14513 1.16192 1.16596 1.17425 1.19543 Alpha virt. eigenvalues -- 1.20654 1.21288 1.22915 1.26142 1.27018 Alpha virt. eigenvalues -- 1.27857 1.29451 1.31250 1.31795 1.32479 Alpha virt. eigenvalues -- 1.32858 1.34899 1.36112 1.37690 1.40151 Alpha virt. eigenvalues -- 1.44612 1.45805 1.47601 1.50835 1.53664 Alpha virt. eigenvalues -- 1.55841 1.58384 1.58879 1.60524 1.62755 Alpha virt. eigenvalues -- 1.66341 1.67090 1.68578 1.69491 1.72420 Alpha virt. eigenvalues -- 1.74735 1.78013 1.78527 1.80864 1.82449 Alpha virt. eigenvalues -- 1.84310 1.88859 1.89628 1.90361 1.94806 Alpha virt. eigenvalues -- 1.96908 1.97891 1.98588 2.07055 2.09341 Alpha virt. eigenvalues -- 2.09951 2.10231 2.13964 2.18223 2.21240 Alpha virt. eigenvalues -- 2.21920 2.26318 2.26491 2.30365 2.33616 Alpha virt. eigenvalues -- 2.36228 2.37736 2.42196 2.48564 2.52310 Alpha virt. eigenvalues -- 2.55028 2.58118 2.58987 2.62809 2.63018 Alpha virt. eigenvalues -- 2.66873 2.67575 2.70298 2.71417 2.72249 Alpha virt. eigenvalues -- 2.73382 2.75468 2.76458 2.84545 2.85449 Alpha virt. eigenvalues -- 2.87159 2.89617 2.91074 2.92216 2.94788 Alpha virt. eigenvalues -- 2.99590 3.05151 3.07907 3.09969 3.11972 Alpha virt. eigenvalues -- 3.13485 3.15454 3.16103 3.17473 3.22422 Alpha virt. eigenvalues -- 3.24077 3.27224 3.30033 3.30795 3.32851 Alpha virt. eigenvalues -- 3.34743 3.35649 3.39002 3.40212 3.41053 Alpha virt. eigenvalues -- 3.42251 3.43603 3.44989 3.46780 3.48621 Alpha virt. eigenvalues -- 3.50543 3.52224 3.54736 3.57612 3.58509 Alpha virt. eigenvalues -- 3.59764 3.60747 3.61170 3.62145 3.64207 Alpha virt. eigenvalues -- 3.67349 3.70690 3.72386 3.74792 3.77539 Alpha virt. eigenvalues -- 3.79242 3.83463 3.89086 3.91890 3.94755 Alpha virt. eigenvalues -- 3.96251 3.98159 4.02033 4.06437 4.08765 Alpha virt. eigenvalues -- 4.16368 4.18202 4.19196 4.24425 4.43338 Alpha virt. eigenvalues -- 4.48581 4.66686 4.76355 4.85890 5.00548 Alpha virt. eigenvalues -- 5.04028 5.15908 5.23402 5.28934 5.41945 Alpha virt. eigenvalues -- 5.58562 5.83806 5.97900 6.04603 6.79155 Alpha virt. eigenvalues -- 6.83815 6.86228 6.92606 6.99692 7.00743 Alpha virt. eigenvalues -- 7.01409 7.06432 7.14098 7.21706 7.24642 Alpha virt. eigenvalues -- 7.28623 7.33828 7.37651 7.49214 23.67713 Alpha virt. eigenvalues -- 23.94598 23.98246 24.02843 24.09084 24.14596 Alpha virt. eigenvalues -- 24.16842 24.18416 49.96374 49.99524 50.03141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888398 0.177911 -0.051230 -0.062621 0.028803 -0.001050 2 O 0.177911 8.343126 0.462244 0.165790 -0.047202 -0.028918 3 C -0.051230 0.462244 9.032480 -2.792223 0.430446 -1.232797 4 C -0.062621 0.165790 -2.792223 13.078103 -3.725694 0.591215 5 C 0.028803 -0.047202 0.430446 -3.725694 10.622511 -0.403202 6 C -0.001050 -0.028918 -1.232797 0.591215 -0.403202 7.187091 7 C 0.034137 -0.030440 0.458638 -0.526895 -0.605545 0.142918 8 C -0.063778 -0.500870 -0.462705 -1.005771 -0.676406 0.001045 9 H 0.000040 0.003193 -0.064629 0.034835 -0.027925 0.021368 10 H 0.000179 -0.000862 0.025348 -0.017434 0.024344 -0.082131 11 C -0.003698 -0.004213 0.048274 -0.125663 0.531583 -0.700142 12 O 0.000033 -0.000041 -0.003294 0.118869 -0.207009 -0.016405 13 H 0.000037 0.000001 0.004994 0.015090 -0.070390 -0.200680 14 H 0.000459 -0.000084 -0.044125 -0.164349 0.425865 0.091288 15 O -0.022910 0.010935 -0.260185 0.183293 0.111204 0.008593 16 H 0.002313 -0.002357 0.133850 -0.095816 -0.008751 -0.031320 17 H 0.407286 -0.046819 -0.000234 0.011556 -0.003080 -0.000682 18 H 0.410838 -0.056959 0.023371 -0.105304 0.012084 -0.002987 19 H 0.420926 -0.024445 -0.099979 0.137965 0.020009 0.010309 7 8 9 10 11 12 1 C 0.034137 -0.063778 0.000040 0.000179 -0.003698 0.000033 2 O -0.030440 -0.500870 0.003193 -0.000862 -0.004213 -0.000041 3 C 0.458638 -0.462705 -0.064629 0.025348 0.048274 -0.003294 4 C -0.526895 -1.005771 0.034835 -0.017434 -0.125663 0.118869 5 C -0.605545 -0.676406 -0.027925 0.024344 0.531583 -0.207009 6 C 0.142918 0.001045 0.021368 -0.082131 -0.700142 -0.016405 7 C 7.522695 -0.687734 -0.079498 0.397775 -0.235319 -0.000569 8 C -0.687734 8.902587 0.453500 -0.015501 0.022441 0.030760 9 H -0.079498 0.453500 0.560374 -0.005515 0.003895 -0.000020 10 H 0.397775 -0.015501 -0.005515 0.573513 -0.001499 0.000481 11 C -0.235319 0.022441 0.003895 -0.001499 5.541054 0.399058 12 O -0.000569 0.030760 -0.000020 0.000481 0.399058 8.151506 13 H 0.100587 0.062398 0.000061 0.008469 0.414292 -0.066781 14 H 0.062343 -0.025140 0.000109 -0.000443 -0.011532 0.008824 15 O 0.001338 0.028048 -0.000470 0.000250 0.000209 -0.000047 16 H 0.006061 -0.012120 0.000048 -0.000009 -0.000598 0.000193 17 H -0.000415 0.001303 -0.000229 -0.000001 -0.000088 -0.000000 18 H 0.005688 0.080718 0.000191 0.000017 0.000409 0.000003 19 H -0.001341 -0.071028 0.000115 -0.000006 -0.000073 -0.000003 13 14 15 16 17 18 1 C 0.000037 0.000459 -0.022910 0.002313 0.407286 0.410838 2 O 0.000001 -0.000084 0.010935 -0.002357 -0.046819 -0.056959 3 C 0.004994 -0.044125 -0.260185 0.133850 -0.000234 0.023371 4 C 0.015090 -0.164349 0.183293 -0.095816 0.011556 -0.105304 5 C -0.070390 0.425865 0.111204 -0.008751 -0.003080 0.012084 6 C -0.200680 0.091288 0.008593 -0.031320 -0.000682 -0.002987 7 C 0.100587 0.062343 0.001338 0.006061 -0.000415 0.005688 8 C 0.062398 -0.025140 0.028048 -0.012120 0.001303 0.080718 9 H 0.000061 0.000109 -0.000470 0.000048 -0.000229 0.000191 10 H 0.008469 -0.000443 0.000250 -0.000009 -0.000001 0.000017 11 C 0.414292 -0.011532 0.000209 -0.000598 -0.000088 0.000409 12 O -0.066781 0.008824 -0.000047 0.000193 -0.000000 0.000003 13 H 0.649729 0.000508 0.000014 0.000004 -0.000000 -0.000000 14 H 0.000508 0.546432 -0.010688 0.008986 -0.000002 -0.000036 15 O 0.000014 -0.010688 8.167144 0.249116 0.000971 0.004572 16 H 0.000004 0.008986 0.249116 0.463192 -0.000024 0.000088 17 H -0.000000 -0.000002 0.000971 -0.000024 0.561415 -0.028234 18 H -0.000000 -0.000036 0.004572 0.000088 -0.028234 0.581589 19 H 0.000000 0.000137 -0.019951 -0.001171 -0.028992 -0.044887 19 1 C 0.420926 2 O -0.024445 3 C -0.099979 4 C 0.137965 5 C 0.020009 6 C 0.010309 7 C -0.001341 8 C -0.071028 9 H 0.000115 10 H -0.000006 11 C -0.000073 12 O -0.000003 13 H 0.000000 14 H 0.000137 15 O -0.019951 16 H -0.001171 17 H -0.028992 18 H -0.044887 19 H 0.556572 Mulliken charges: 1 1 C -0.166072 2 O -0.419990 3 C 0.391758 4 C 0.285053 5 C -0.431645 6 C 0.646486 7 C -0.564423 8 C -0.061748 9 H 0.100557 10 H 0.093024 11 C 0.121610 12 O -0.415558 13 H 0.081668 14 H 0.111447 15 O -0.451436 16 H 0.288313 17 H 0.126269 18 H 0.118840 19 H 0.145846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224883 2 O -0.419990 3 C 0.391758 4 C 0.285053 5 C -0.320198 6 C 0.646486 7 C -0.471399 8 C 0.038809 11 C 0.203278 12 O -0.415558 15 O -0.163123 Electronic spatial extent (au): = 1957.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4987 Y= 0.4828 Z= 0.8791 Tot= 2.6925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0625 YY= -55.6094 ZZ= -66.3407 XY= -7.1268 XZ= 4.6399 YZ= 0.8238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7250 YY= 9.7281 ZZ= -1.0031 XY= -7.1268 XZ= 4.6399 YZ= 0.8238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.6182 YYY= -22.6338 ZZZ= 0.3338 XYY= 0.4140 XXY= 26.4529 XXZ= 7.3464 XZZ= 2.1103 YZZ= -4.4256 YYZ= -2.0259 XYZ= -1.2622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2041.8812 YYYY= -432.6335 ZZZZ= -108.0758 XXXY= -107.1569 XXXZ= 42.7522 YYYX= -6.1186 YYYZ= 4.4859 ZZZX= -2.9094 ZZZY= 2.0024 XXYY= -421.2347 XXZZ= -335.0162 YYZZ= -114.6134 XXYZ= 7.8074 YYXZ= -0.0142 ZZXY= 3.4189 N-N= 5.824505312919D+02 E-N=-2.416725367634D+03 KE= 5.334488314478D+02 B after Tr= -0.004710 0.473910 0.062014 Rot= 0.999640 -0.026008 -0.000132 0.006641 Ang= -3.08 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,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 O,4,B14,5,A13,6,D12,0 H,15,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=1.43625558 B2=1.36264116 B3=1.41184328 B4=1.38306293 B5=1.39807292 B6=1.39390824 B7=1.39156821 B8=1.08266758 B9=1.08409606 B10=1.47328803 B11=1.21184489 B12=1.10966623 B13=1.08553621 B14=1.3676914 B15=0.96443494 B16=1.08796766 B17=1.09367215 B18=1.0888915 A1=117.7010472 A2=122.63964631 A3=119.65415552 A4=120.70241049 A5=119.65671906 A6=119.2435908 A7=117.70961574 A8=119.92614445 A9=120.00677626 A10=124.98093632 A11=114.56665944 A12=118.57835698 A13=122.57074492 A14=109.28307508 A15=105.52500774 A16=110.12662867 A17=111.53195474 D1=-60.6840462 D2=-177.34653883 D3=1.24131135 D4=0.01869849 D5=-1.7105661 D6=-178.90712694 D7=179.64404312 D8=179.60308425 D9=-179.89912463 D10=0.11204006 D11=-178.88953919 D12=-177.61612009 D13=0.60485961 D14=-174.62319139 D15=-56.57498919 D16=65.92424463 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O3 vanillin 8 C1\\0,1\C,0 .0136411955,0.2861750112,0.1182476024\O,0.0697088029,-0.4638773735,1.3 418112179\C,1.1511266558,-0.2779873994,2.1497538376\C,2.4709431561,-0. 5535527318,1.7308867797\C,3.5183114589,-0.3946959514,2.6200702487\C,3. 2814896265,0.0110675134,3.9368387613\C,1.9759354996,0.2578146008,4.358 2939626\C,0.9234809915,0.1155392416,3.4649634473\H,-0.0999251089,0.303 0478102,3.7643788357\H,1.7867614488,0.5670593933,5.3799813436\C,4.4024 44442,0.1694283252,4.8796853972\O,5.5688482106,-0.0188233922,4.6101829 331\H,4.1051739882,0.486075116,5.9008240883\H,4.5399181634,-0.59971576 99,2.3156437784\O,2.6537206904,-0.9941308396,0.4490665651\H,3.59084311 38,-1.169052576,0.3029888036\H,-0.9590712416,0.0637266766,-0.315366148 4\H,0.0821564279,1.3570042216,0.32978777\H,0.8047603578,-0.0101608628, -0.5687751237\\Version=ES64L-G16RevC.01\State=1-A\HF=-535.4821366\RMSD =6.990e-09\RMSF=9.837e-06\Dipole=-0.7810137,0.3413567,-0.6289914\Quadr upole=-6.1648669,0.0009848,6.163882,-3.548598,-6.0731029,0.5903668\PG= C01 [X(C8H8O3)]\\@ The archive entry for this job was punched. HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 7 hours 59 minutes 47.0 seconds. Elapsed time: 0 days 0 hours 30 minutes 21.4 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 17:17:44 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/262015/Gau-50772.chk" -------------------- C8H8O3 vanillin 8 C1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0136411955,0.2861750112,0.1182476024 O,0,0.0697088029,-0.4638773735,1.3418112179 C,0,1.1511266558,-0.2779873994,2.1497538376 C,0,2.4709431561,-0.5535527318,1.7308867797 C,0,3.5183114589,-0.3946959514,2.6200702487 C,0,3.2814896265,0.0110675134,3.9368387613 C,0,1.9759354996,0.2578146008,4.3582939626 C,0,0.9234809915,0.1155392416,3.4649634473 H,0,-0.0999251089,0.3030478102,3.7643788357 H,0,1.7867614488,0.5670593933,5.3799813436 C,0,4.402444442,0.1694283252,4.8796853972 O,0,5.5688482106,-0.0188233922,4.6101829331 H,0,4.1051739882,0.486075116,5.9008240883 H,0,4.5399181634,-0.5997157699,2.3156437784 O,0,2.6537206904,-0.9941308396,0.4490665651 H,0,3.5908431138,-1.169052576,0.3029888036 H,0,-0.9590712416,0.0637266766,-0.3153661484 H,0,0.0821564279,1.3570042216,0.32978777 H,0,0.8047603578,-0.0101608628,-0.5687751237 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4363 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3626 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4118 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3916 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3677 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3981 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3939 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4733 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3878 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2118 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1097 calculate D2E/DX2 analytically ! ! R19 R(15,16) 0.9644 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.525 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.1266 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.532 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.4687 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.0271 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 110.0587 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.701 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 122.6396 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 117.9785 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.2436 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.6542 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 117.7657 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 122.5707 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.7024 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 120.7101 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 118.5784 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.6567 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.3352 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.0068 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.8363 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.9261 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.236 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.8852 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 117.7096 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.405 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 124.9809 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.5667 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.4524 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 109.2831 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -174.6232 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -56.575 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 65.9242 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -60.684 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 123.6276 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -177.3465 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) 1.5653 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -1.7106 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) 177.2013 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 176.7769 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -3.068 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.9378 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -178.9071 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 1.2413 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) -179.8738 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) -177.6161 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) 1.2687 calculate D2E/DX2 analytically ! ! D18 D(3,4,15,16) -178.273 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,16) 0.6049 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.0187 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) 179.6082 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) -178.8895 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,11) 0.7 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) -0.806 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,10) 179.644 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) 179.6031 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) 0.0532 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,12) 0.5128 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,13) -179.476 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) -179.8991 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 0.112 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.3187 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -179.8422 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 179.8672 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) -0.2937 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.013641 0.286175 0.118248 2 8 0 0.069709 -0.463877 1.341811 3 6 0 1.151127 -0.277987 2.149754 4 6 0 2.470943 -0.553553 1.730887 5 6 0 3.518311 -0.394696 2.620070 6 6 0 3.281490 0.011068 3.936839 7 6 0 1.975935 0.257815 4.358294 8 6 0 0.923481 0.115539 3.464963 9 1 0 -0.099925 0.303048 3.764379 10 1 0 1.786761 0.567059 5.379981 11 6 0 4.402444 0.169428 4.879685 12 8 0 5.568848 -0.018823 4.610183 13 1 0 4.105174 0.486075 5.900824 14 1 0 4.539918 -0.599716 2.315644 15 8 0 2.653721 -0.994131 0.449067 16 1 0 3.590843 -1.169053 0.302989 17 1 0 -0.959071 0.063727 -0.315366 18 1 0 0.082156 1.357004 0.329788 19 1 0 0.804760 -0.010161 -0.568775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436256 0.000000 3 C 2.395656 1.362641 0.000000 4 C 3.056809 2.434204 1.411843 0.000000 5 C 4.359520 3.678531 2.416274 1.383063 0.000000 6 C 5.033503 4.156354 2.795652 2.417024 1.398073 7 C 4.672194 3.640564 2.417652 2.794033 2.413735 8 C 3.472381 2.360599 1.391568 2.418542 2.776208 9 H 3.647938 2.546720 2.123616 3.387952 3.858487 10 H 5.559559 4.507540 3.398898 3.878114 3.397109 11 C 6.476613 5.629407 4.268931 3.764084 2.491142 12 O 7.150583 6.412555 5.063313 4.263015 2.882105 13 H 7.086522 6.162141 4.835361 4.597816 3.447247 14 H 5.108868 4.577070 3.408069 2.150518 1.085536 15 O 2.952735 2.784830 2.379703 1.367691 2.412488 16 H 3.866289 3.738290 3.186966 1.916222 2.444127 17 H 1.087968 2.020641 3.262901 4.041433 5.373443 18 H 1.093672 2.083256 2.669864 3.364463 4.485645 19 H 1.088892 2.096783 2.753561 2.891347 4.204755 6 7 8 9 10 6 C 0.000000 7 C 1.393908 0.000000 8 C 2.407028 1.387783 0.000000 9 H 3.398376 2.159625 1.082668 0.000000 10 H 2.150814 1.084096 2.148585 2.497891 0.000000 11 C 1.473288 2.483467 3.755999 4.640377 2.692620 12 O 2.384595 3.612340 4.786337 5.740555 3.903848 13 H 2.182046 2.639159 4.024163 4.720250 2.377577 14 H 2.141255 3.388478 3.861495 4.943881 4.281519 15 O 3.683622 4.160387 3.649758 4.500726 5.244316 16 H 3.833177 4.592317 4.331637 5.269732 5.660799 17 H 6.005529 5.522231 4.223456 4.176090 6.342706 18 H 5.005806 4.585137 3.475398 3.597276 5.388334 19 H 5.141517 5.071437 4.037443 4.437655 6.056832 11 12 13 14 15 11 C 0.000000 12 O 1.211845 0.000000 13 H 1.109666 2.015693 0.000000 14 H 2.680446 2.580900 3.771135 0.000000 15 O 4.903294 5.173401 5.832614 2.682800 0.000000 16 H 4.836980 4.877238 5.860012 2.296882 0.964435 17 H 7.466297 8.178116 8.029071 6.131986 3.841313 18 H 6.385671 7.093551 6.926733 5.257758 3.486403 19 H 6.531562 7.036918 7.279745 4.755928 2.328702 16 17 18 19 16 H 0.000000 17 H 4.754348 0.000000 18 H 4.323490 1.781276 0.000000 19 H 3.140901 1.783473 1.788494 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 3.367707 -0.009780 0.624651 2 8 0 2.512894 0.585070 -0.364429 3 6 0 1.166528 0.459261 -0.196313 4 6 0 0.518081 -0.794190 -0.155357 5 6 0 -0.858833 -0.848765 -0.037070 6 6 0 -1.617742 0.324180 0.016438 7 6 0 -0.980099 1.561884 -0.050515 8 6 0 0.402625 1.621593 -0.152743 9 1 0 0.924158 2.568988 -0.203889 10 1 0 -1.564791 2.474109 -0.015233 11 6 0 -3.084787 0.256544 0.133833 12 8 0 -3.729984 -0.767110 0.200319 13 1 0 -3.591573 1.243402 0.159090 14 1 0 -1.374836 -1.803173 -0.001900 15 8 0 1.293234 -1.916243 -0.258869 16 1 0 0.727120 -2.696905 -0.244170 17 1 0 4.378194 0.289027 0.353905 18 1 0 3.125110 0.382094 1.616467 19 1 0 3.286599 -1.095644 0.622020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5975163 0.6778345 0.5528180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 367 symmetry adapted cartesian basis functions of A symmetry. There are 345 symmetry adapted basis functions of A symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.4505312919 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= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262015/Gau-50772.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) = -535.482136613 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 345 NOA= 40 NOB= 40 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.16049413D+03 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. Keep R1 ints in memory in canonical form, NReq=1806108287. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.03D-14 1.67D-09 XBig12= 2.21D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.03D-14 1.67D-09 XBig12= 6.51D+01 1.22D+00. 57 vectors produced by pass 2 Test12= 2.03D-14 1.67D-09 XBig12= 7.01D-01 1.08D-01. 57 vectors produced by pass 3 Test12= 2.03D-14 1.67D-09 XBig12= 4.65D-03 9.74D-03. 57 vectors produced by pass 4 Test12= 2.03D-14 1.67D-09 XBig12= 1.32D-05 3.54D-04. 52 vectors produced by pass 5 Test12= 2.03D-14 1.67D-09 XBig12= 2.09D-08 1.25D-05. 21 vectors produced by pass 6 Test12= 2.03D-14 1.67D-09 XBig12= 2.76D-11 4.48D-07. 3 vectors produced by pass 7 Test12= 2.03D-14 1.67D-09 XBig12= 4.25D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 60 vectors. Isotropic polarizability for W= 0.000000 111.91 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17791 -19.15960 -19.12250 -10.26235 -10.25757 Alpha occ. eigenvalues -- -10.25257 -10.22578 -10.19553 -10.19510 -10.19469 Alpha occ. eigenvalues -- -10.19120 -1.09324 -1.06842 -1.05188 -0.87875 Alpha occ. eigenvalues -- -0.78566 -0.76901 -0.71510 -0.66904 -0.63441 Alpha occ. eigenvalues -- -0.58997 -0.56898 -0.53768 -0.50913 -0.48694 Alpha occ. eigenvalues -- -0.47944 -0.45782 -0.45444 -0.44674 -0.43431 Alpha occ. eigenvalues -- -0.42372 -0.40695 -0.40138 -0.38394 -0.37034 Alpha occ. eigenvalues -- -0.34753 -0.30745 -0.26724 -0.26651 -0.24596 Alpha virt. eigenvalues -- -0.07506 -0.02463 -0.01250 0.00614 0.01308 Alpha virt. eigenvalues -- 0.02005 0.02715 0.03309 0.03770 0.04362 Alpha virt. eigenvalues -- 0.05383 0.05844 0.06561 0.07836 0.08188 Alpha virt. eigenvalues -- 0.09087 0.09635 0.10339 0.11695 0.12114 Alpha virt. eigenvalues -- 0.12368 0.13487 0.13625 0.13849 0.14003 Alpha virt. eigenvalues -- 0.14750 0.14918 0.16431 0.16536 0.17691 Alpha virt. eigenvalues -- 0.18289 0.18409 0.18744 0.19487 0.19956 Alpha virt. eigenvalues -- 0.20677 0.21222 0.21597 0.21952 0.22637 Alpha virt. eigenvalues -- 0.22947 0.23661 0.24923 0.25656 0.25937 Alpha virt. eigenvalues -- 0.26797 0.27238 0.27852 0.27926 0.28680 Alpha virt. eigenvalues -- 0.29985 0.30254 0.31185 0.31718 0.32399 Alpha virt. eigenvalues -- 0.33706 0.33893 0.34811 0.35996 0.36907 Alpha virt. eigenvalues -- 0.37410 0.39110 0.39841 0.41086 0.44041 Alpha virt. eigenvalues -- 0.44524 0.47205 0.48234 0.49349 0.49809 Alpha virt. eigenvalues -- 0.49939 0.51526 0.52282 0.53090 0.54496 Alpha virt. eigenvalues -- 0.54950 0.55464 0.56021 0.58684 0.58880 Alpha virt. eigenvalues -- 0.60023 0.60190 0.61313 0.61703 0.62166 Alpha virt. eigenvalues -- 0.63693 0.65381 0.66348 0.67181 0.68522 Alpha virt. eigenvalues -- 0.68719 0.69534 0.70085 0.70874 0.72674 Alpha virt. eigenvalues -- 0.74162 0.75188 0.76391 0.76656 0.78326 Alpha virt. eigenvalues -- 0.78630 0.80609 0.81478 0.82898 0.83432 Alpha virt. eigenvalues -- 0.86361 0.86903 0.88047 0.88561 0.90718 Alpha virt. eigenvalues -- 0.91366 0.94195 0.96503 0.98828 0.99810 Alpha virt. eigenvalues -- 1.00409 1.02705 1.04220 1.04953 1.06808 Alpha virt. eigenvalues -- 1.07875 1.08216 1.10205 1.11475 1.13315 Alpha virt. eigenvalues -- 1.14513 1.16192 1.16596 1.17425 1.19543 Alpha virt. eigenvalues -- 1.20654 1.21288 1.22915 1.26142 1.27018 Alpha virt. eigenvalues -- 1.27857 1.29451 1.31250 1.31795 1.32479 Alpha virt. eigenvalues -- 1.32858 1.34899 1.36112 1.37690 1.40151 Alpha virt. eigenvalues -- 1.44612 1.45805 1.47601 1.50835 1.53664 Alpha virt. eigenvalues -- 1.55841 1.58384 1.58879 1.60524 1.62755 Alpha virt. eigenvalues -- 1.66341 1.67090 1.68578 1.69491 1.72420 Alpha virt. eigenvalues -- 1.74735 1.78013 1.78527 1.80864 1.82449 Alpha virt. eigenvalues -- 1.84310 1.88859 1.89628 1.90361 1.94806 Alpha virt. eigenvalues -- 1.96908 1.97891 1.98588 2.07055 2.09341 Alpha virt. eigenvalues -- 2.09951 2.10231 2.13964 2.18223 2.21240 Alpha virt. eigenvalues -- 2.21920 2.26318 2.26491 2.30365 2.33616 Alpha virt. eigenvalues -- 2.36228 2.37736 2.42196 2.48564 2.52310 Alpha virt. eigenvalues -- 2.55028 2.58118 2.58987 2.62809 2.63018 Alpha virt. eigenvalues -- 2.66873 2.67575 2.70298 2.71417 2.72249 Alpha virt. eigenvalues -- 2.73382 2.75468 2.76458 2.84545 2.85449 Alpha virt. eigenvalues -- 2.87159 2.89617 2.91074 2.92216 2.94788 Alpha virt. eigenvalues -- 2.99590 3.05151 3.07907 3.09969 3.11972 Alpha virt. eigenvalues -- 3.13485 3.15454 3.16103 3.17473 3.22422 Alpha virt. eigenvalues -- 3.24077 3.27224 3.30033 3.30795 3.32851 Alpha virt. eigenvalues -- 3.34743 3.35649 3.39002 3.40212 3.41053 Alpha virt. eigenvalues -- 3.42251 3.43603 3.44989 3.46780 3.48621 Alpha virt. eigenvalues -- 3.50543 3.52224 3.54736 3.57612 3.58509 Alpha virt. eigenvalues -- 3.59764 3.60747 3.61170 3.62145 3.64207 Alpha virt. eigenvalues -- 3.67349 3.70690 3.72386 3.74792 3.77539 Alpha virt. eigenvalues -- 3.79242 3.83463 3.89086 3.91890 3.94755 Alpha virt. eigenvalues -- 3.96251 3.98159 4.02033 4.06437 4.08765 Alpha virt. eigenvalues -- 4.16368 4.18202 4.19196 4.24425 4.43338 Alpha virt. eigenvalues -- 4.48581 4.66686 4.76355 4.85890 5.00548 Alpha virt. eigenvalues -- 5.04028 5.15908 5.23402 5.28934 5.41945 Alpha virt. eigenvalues -- 5.58562 5.83806 5.97900 6.04603 6.79155 Alpha virt. eigenvalues -- 6.83815 6.86228 6.92606 6.99692 7.00743 Alpha virt. eigenvalues -- 7.01409 7.06432 7.14098 7.21706 7.24642 Alpha virt. eigenvalues -- 7.28623 7.33828 7.37651 7.49214 23.67713 Alpha virt. eigenvalues -- 23.94598 23.98246 24.02843 24.09084 24.14596 Alpha virt. eigenvalues -- 24.16842 24.18416 49.96374 49.99524 50.03141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888398 0.177911 -0.051230 -0.062621 0.028803 -0.001050 2 O 0.177911 8.343125 0.462244 0.165790 -0.047202 -0.028918 3 C -0.051230 0.462244 9.032481 -2.792222 0.430445 -1.232797 4 C -0.062621 0.165790 -2.792222 13.078103 -3.725694 0.591215 5 C 0.028803 -0.047202 0.430445 -3.725694 10.622511 -0.403202 6 C -0.001050 -0.028918 -1.232797 0.591215 -0.403202 7.187091 7 C 0.034137 -0.030440 0.458638 -0.526895 -0.605545 0.142918 8 C -0.063778 -0.500870 -0.462705 -1.005772 -0.676405 0.001045 9 H 0.000040 0.003193 -0.064629 0.034835 -0.027925 0.021368 10 H 0.000179 -0.000862 0.025348 -0.017434 0.024344 -0.082131 11 C -0.003698 -0.004213 0.048274 -0.125663 0.531583 -0.700142 12 O 0.000033 -0.000041 -0.003294 0.118869 -0.207009 -0.016405 13 H 0.000037 0.000001 0.004994 0.015090 -0.070390 -0.200680 14 H 0.000459 -0.000084 -0.044125 -0.164349 0.425865 0.091288 15 O -0.022910 0.010935 -0.260185 0.183293 0.111204 0.008593 16 H 0.002313 -0.002357 0.133850 -0.095816 -0.008751 -0.031320 17 H 0.407286 -0.046819 -0.000234 0.011556 -0.003080 -0.000682 18 H 0.410838 -0.056959 0.023371 -0.105304 0.012084 -0.002987 19 H 0.420926 -0.024445 -0.099979 0.137965 0.020009 0.010309 7 8 9 10 11 12 1 C 0.034137 -0.063778 0.000040 0.000179 -0.003698 0.000033 2 O -0.030440 -0.500870 0.003193 -0.000862 -0.004213 -0.000041 3 C 0.458638 -0.462705 -0.064629 0.025348 0.048274 -0.003294 4 C -0.526895 -1.005772 0.034835 -0.017434 -0.125663 0.118869 5 C -0.605545 -0.676405 -0.027925 0.024344 0.531583 -0.207009 6 C 0.142918 0.001045 0.021368 -0.082131 -0.700142 -0.016405 7 C 7.522694 -0.687734 -0.079498 0.397775 -0.235319 -0.000569 8 C -0.687734 8.902587 0.453500 -0.015501 0.022441 0.030760 9 H -0.079498 0.453500 0.560374 -0.005515 0.003895 -0.000020 10 H 0.397775 -0.015501 -0.005515 0.573513 -0.001499 0.000481 11 C -0.235319 0.022441 0.003895 -0.001499 5.541054 0.399058 12 O -0.000569 0.030760 -0.000020 0.000481 0.399058 8.151506 13 H 0.100587 0.062398 0.000061 0.008469 0.414292 -0.066781 14 H 0.062343 -0.025140 0.000109 -0.000443 -0.011532 0.008824 15 O 0.001338 0.028048 -0.000470 0.000250 0.000209 -0.000047 16 H 0.006061 -0.012120 0.000048 -0.000009 -0.000598 0.000193 17 H -0.000415 0.001303 -0.000229 -0.000001 -0.000088 -0.000000 18 H 0.005688 0.080719 0.000191 0.000017 0.000409 0.000003 19 H -0.001341 -0.071028 0.000115 -0.000006 -0.000073 -0.000003 13 14 15 16 17 18 1 C 0.000037 0.000459 -0.022910 0.002313 0.407286 0.410838 2 O 0.000001 -0.000084 0.010935 -0.002357 -0.046819 -0.056959 3 C 0.004994 -0.044125 -0.260185 0.133850 -0.000234 0.023371 4 C 0.015090 -0.164349 0.183293 -0.095816 0.011556 -0.105304 5 C -0.070390 0.425865 0.111204 -0.008751 -0.003080 0.012084 6 C -0.200680 0.091288 0.008593 -0.031320 -0.000682 -0.002987 7 C 0.100587 0.062343 0.001338 0.006061 -0.000415 0.005688 8 C 0.062398 -0.025140 0.028048 -0.012120 0.001303 0.080719 9 H 0.000061 0.000109 -0.000470 0.000048 -0.000229 0.000191 10 H 0.008469 -0.000443 0.000250 -0.000009 -0.000001 0.000017 11 C 0.414292 -0.011532 0.000209 -0.000598 -0.000088 0.000409 12 O -0.066781 0.008824 -0.000047 0.000193 -0.000000 0.000003 13 H 0.649729 0.000508 0.000014 0.000004 -0.000000 -0.000000 14 H 0.000508 0.546432 -0.010688 0.008986 -0.000002 -0.000036 15 O 0.000014 -0.010688 8.167144 0.249116 0.000971 0.004572 16 H 0.000004 0.008986 0.249116 0.463192 -0.000024 0.000088 17 H -0.000000 -0.000002 0.000971 -0.000024 0.561415 -0.028234 18 H -0.000000 -0.000036 0.004572 0.000088 -0.028234 0.581589 19 H 0.000000 0.000137 -0.019951 -0.001171 -0.028992 -0.044887 19 1 C 0.420926 2 O -0.024445 3 C -0.099979 4 C 0.137965 5 C 0.020009 6 C 0.010309 7 C -0.001341 8 C -0.071028 9 H 0.000115 10 H -0.000006 11 C -0.000073 12 O -0.000003 13 H 0.000000 14 H 0.000137 15 O -0.019951 16 H -0.001171 17 H -0.028992 18 H -0.044887 19 H 0.556572 Mulliken charges: 1 1 C -0.166072 2 O -0.419990 3 C 0.391758 4 C 0.285053 5 C -0.431645 6 C 0.646486 7 C -0.564423 8 C -0.061747 9 H 0.100557 10 H 0.093024 11 C 0.121610 12 O -0.415557 13 H 0.081668 14 H 0.111447 15 O -0.451436 16 H 0.288313 17 H 0.126269 18 H 0.118840 19 H 0.145846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224883 2 O -0.419990 3 C 0.391758 4 C 0.285053 5 C -0.320198 6 C 0.646486 7 C -0.471399 8 C 0.038810 11 C 0.203278 12 O -0.415557 15 O -0.163123 APT charges: 1 1 C 0.520857 2 O -0.924002 3 C 0.593101 4 C 0.361909 5 C -0.026807 6 C -0.371741 7 C 0.018044 8 C -0.117834 9 H 0.057024 10 H 0.046823 11 C 1.042289 12 O -0.781530 13 H -0.060895 14 H 0.066703 15 O -0.667502 16 H 0.281337 17 H -0.011127 18 H -0.032735 19 H 0.006085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.483080 2 O -0.924002 3 C 0.593101 4 C 0.361909 5 C 0.039896 6 C -0.371741 7 C 0.064867 8 C -0.060810 11 C 0.981393 12 O -0.781530 15 O -0.386165 Electronic spatial extent (au): = 1957.5381 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4987 Y= 0.4828 Z= 0.8791 Tot= 2.6925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0625 YY= -55.6094 ZZ= -66.3407 XY= -7.1268 XZ= 4.6399 YZ= 0.8238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7250 YY= 9.7281 ZZ= -1.0031 XY= -7.1268 XZ= 4.6399 YZ= 0.8238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.6182 YYY= -22.6338 ZZZ= 0.3338 XYY= 0.4140 XXY= 26.4528 XXZ= 7.3464 XZZ= 2.1103 YZZ= -4.4256 YYZ= -2.0259 XYZ= -1.2622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2041.8810 YYYY= -432.6335 ZZZZ= -108.0759 XXXY= -107.1569 XXXZ= 42.7522 YYYX= -6.1186 YYYZ= 4.4859 ZZZX= -2.9094 ZZZY= 2.0024 XXYY= -421.2347 XXZZ= -335.0162 YYZZ= -114.6134 XXYZ= 7.8074 YYXZ= -0.0142 ZZXY= 3.4189 N-N= 5.824505312919D+02 E-N=-2.416725366590D+03 KE= 5.334488302179D+02 Exact polarizability: 159.839 1.200 112.620 -1.028 -0.455 63.260 Approx polarizability: 238.103 10.165 190.962 -8.385 -1.981 98.687 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 --- -5.5459 -4.1119 -1.3380 -0.0008 -0.0005 -0.0003 Low frequencies --- 43.9641 76.7774 140.9314 Diagonal vibrational polarizability: 56.2838146 23.9792040 59.9386939 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 -- 43.9628 76.7768 140.9312 Red. masses -- 1.8014 4.4473 1.7436 Frc consts -- 0.0021 0.0154 0.0204 IR Inten -- 3.1746 2.4749 8.2412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.13 -0.11 -0.08 0.19 -0.06 0.08 0.06 2 8 0.01 -0.08 -0.05 0.03 0.03 0.14 0.00 -0.04 -0.07 3 6 0.00 -0.03 -0.03 0.01 0.02 -0.04 -0.00 -0.02 -0.07 4 6 -0.01 -0.02 -0.05 0.01 0.01 -0.11 0.00 -0.02 -0.02 5 6 -0.00 -0.01 -0.04 0.01 0.01 -0.11 0.01 -0.02 0.03 6 6 0.01 -0.00 0.01 0.00 0.00 -0.11 0.02 -0.01 0.07 7 6 0.02 -0.01 0.03 -0.01 0.01 -0.16 0.02 -0.01 0.04 8 6 0.02 -0.02 0.01 -0.00 0.01 -0.11 0.01 -0.02 -0.05 9 1 0.03 -0.02 0.02 -0.01 0.02 -0.08 0.02 -0.02 -0.08 10 1 0.03 -0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.08 11 6 0.01 0.01 0.03 0.02 -0.01 0.03 0.02 0.02 0.09 12 8 0.00 0.02 0.03 0.05 -0.01 0.30 -0.03 0.04 -0.10 13 1 0.02 0.02 0.07 -0.00 -0.01 -0.08 0.06 0.04 0.27 14 1 -0.02 -0.01 -0.05 0.02 0.00 -0.09 0.00 -0.02 0.05 15 8 -0.00 -0.02 -0.07 0.01 0.02 -0.13 0.02 -0.01 -0.01 16 1 -0.00 -0.02 -0.09 0.02 0.02 -0.15 0.03 -0.02 0.05 17 1 -0.00 -0.22 -0.06 -0.09 0.14 0.50 -0.09 0.49 0.41 18 1 0.10 0.61 -0.01 -0.40 -0.37 0.24 -0.48 -0.21 0.07 19 1 -0.31 0.16 0.59 0.05 -0.10 -0.09 0.32 0.05 -0.17 4 5 6 A A A Frequencies -- 166.0687 192.8963 214.4148 Red. masses -- 4.3025 4.5390 3.0346 Frc consts -- 0.0699 0.0995 0.0822 IR Inten -- 6.0331 9.9475 4.8717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.17 0.04 -0.01 0.08 -0.01 -0.02 0.04 0.01 2 8 0.01 -0.02 0.01 -0.02 -0.11 -0.11 -0.01 -0.06 -0.05 3 6 -0.00 0.05 -0.06 -0.01 -0.02 -0.01 -0.00 -0.01 0.04 4 6 -0.02 0.07 0.02 -0.07 0.01 -0.03 -0.00 -0.00 0.08 5 6 0.00 0.10 0.13 -0.07 0.09 -0.17 0.01 0.01 0.25 6 6 0.01 0.10 0.11 -0.01 0.12 -0.10 0.01 0.02 0.10 7 6 0.01 0.10 -0.04 0.04 0.10 0.11 0.01 0.01 -0.01 8 6 0.01 0.07 -0.14 0.06 0.02 0.15 0.02 0.00 0.04 9 1 0.02 0.06 -0.24 0.12 -0.01 0.26 0.02 -0.01 -0.01 10 1 0.02 0.11 -0.09 0.10 0.13 0.23 0.00 0.01 -0.15 11 6 0.03 -0.06 0.12 0.01 -0.03 -0.10 -0.01 -0.00 -0.21 12 8 0.19 -0.18 -0.14 0.21 -0.15 0.08 0.03 -0.01 0.04 13 1 -0.11 -0.14 0.36 -0.17 -0.12 -0.23 -0.07 -0.02 -0.75 14 1 -0.02 0.11 0.21 -0.14 0.12 -0.25 0.00 0.01 0.30 15 8 -0.08 0.03 -0.03 -0.13 -0.04 0.14 -0.02 0.01 -0.18 16 1 -0.13 0.06 0.01 -0.18 -0.00 0.17 -0.03 0.01 -0.22 17 1 -0.05 -0.45 0.01 -0.04 0.36 0.16 -0.03 0.18 0.12 18 1 -0.02 -0.02 0.01 -0.26 -0.05 -0.03 -0.17 -0.03 0.00 19 1 -0.41 -0.14 0.13 0.28 0.05 -0.09 0.12 0.03 -0.03 7 8 9 A A A Frequencies -- 263.2505 317.8094 342.2287 Red. masses -- 3.8620 4.3955 1.2381 Frc consts -- 0.1577 0.2616 0.0854 IR Inten -- 1.8793 2.8276 84.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.17 0.01 -0.13 0.04 -0.01 0.05 -0.01 0.02 2 8 0.01 0.05 0.14 0.03 0.30 0.03 0.02 -0.04 0.02 3 6 0.01 -0.07 0.10 0.03 -0.01 -0.13 0.01 0.00 0.00 4 6 -0.04 -0.05 0.01 0.06 -0.06 -0.07 -0.01 0.02 -0.01 5 6 -0.05 0.04 0.02 0.07 -0.00 0.02 -0.01 0.01 -0.01 6 6 -0.03 0.05 -0.01 0.05 -0.03 0.07 -0.02 0.01 0.03 7 6 0.01 0.02 -0.13 0.03 -0.02 0.11 -0.00 0.00 0.01 8 6 0.01 -0.05 -0.06 -0.00 -0.04 -0.02 0.00 0.00 -0.02 9 1 0.05 -0.08 -0.12 0.02 -0.05 0.05 -0.01 0.01 -0.03 10 1 0.05 0.05 -0.24 0.03 -0.03 0.20 0.01 0.01 0.02 11 6 -0.01 0.01 0.10 0.05 0.01 -0.08 -0.03 -0.01 -0.01 12 8 0.04 -0.04 -0.04 0.02 0.04 0.01 -0.02 -0.02 0.00 13 1 -0.05 -0.02 0.33 0.08 0.03 -0.33 -0.04 -0.02 -0.05 14 1 -0.09 0.06 0.04 0.07 -0.01 0.03 -0.01 0.01 -0.07 15 8 -0.18 -0.13 -0.11 -0.14 -0.23 0.02 0.00 0.04 -0.08 16 1 -0.28 -0.06 -0.19 -0.28 -0.11 0.54 0.11 -0.02 0.97 17 1 0.14 0.35 -0.12 -0.05 -0.18 0.06 0.04 0.02 -0.02 18 1 0.30 0.08 0.06 -0.09 0.01 0.01 0.07 0.00 0.01 19 1 0.41 0.15 -0.03 -0.37 0.06 -0.10 0.08 -0.01 0.03 10 11 12 A A A Frequencies -- 371.7628 416.4018 485.9427 Red. masses -- 5.6119 3.4892 3.4429 Frc consts -- 0.4570 0.3565 0.4790 IR Inten -- 5.9157 17.5880 3.7877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 -0.09 -0.07 -0.01 -0.01 -0.05 0.00 -0.02 2 8 -0.24 0.02 0.04 0.07 0.02 -0.12 0.01 -0.03 -0.08 3 6 -0.17 -0.07 0.13 0.08 0.05 0.05 0.04 0.08 0.20 4 6 -0.05 -0.13 0.08 0.07 0.05 0.06 0.06 0.06 0.25 5 6 -0.03 -0.11 0.01 0.07 0.03 0.09 0.06 -0.03 -0.15 6 6 0.10 0.00 -0.09 -0.01 -0.03 -0.20 0.05 -0.08 0.03 7 6 -0.01 0.02 -0.10 -0.00 -0.02 -0.17 -0.00 -0.06 0.05 8 6 -0.04 -0.01 0.09 0.04 0.02 0.24 -0.02 0.06 -0.11 9 1 0.07 -0.07 0.11 0.00 0.05 0.43 -0.12 0.10 -0.48 10 1 -0.09 -0.02 -0.19 -0.02 -0.02 -0.29 -0.08 -0.11 0.01 11 6 0.20 0.12 0.04 -0.02 -0.05 0.07 0.07 -0.03 -0.01 12 8 0.24 0.10 -0.03 -0.08 -0.02 -0.01 -0.01 0.02 0.01 13 1 0.23 0.12 0.25 0.04 -0.03 0.45 0.14 0.01 -0.03 14 1 -0.16 -0.04 -0.00 0.14 -0.01 0.25 0.10 -0.07 -0.61 15 8 0.11 -0.02 -0.08 -0.07 -0.03 -0.04 -0.12 -0.01 -0.05 16 1 0.29 -0.14 0.46 -0.16 0.04 0.31 -0.26 0.09 -0.02 17 1 -0.18 0.06 -0.19 -0.01 -0.07 0.16 -0.02 -0.00 0.08 18 1 -0.05 0.02 -0.05 -0.22 0.00 -0.05 -0.14 0.00 -0.04 19 1 -0.12 0.04 -0.09 -0.14 -0.00 -0.02 -0.06 0.00 -0.02 13 14 15 A A A Frequencies -- 510.5007 575.8867 606.0435 Red. masses -- 4.6231 7.0704 3.9118 Frc consts -- 0.7099 1.3815 0.8465 IR Inten -- 3.7346 7.4253 9.4794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.04 -0.04 0.02 -0.01 -0.06 0.02 -0.04 2 8 -0.01 0.08 -0.04 0.11 0.19 -0.03 -0.01 0.03 -0.03 3 6 0.03 -0.12 0.10 0.09 -0.09 -0.03 0.02 -0.01 0.12 4 6 0.08 -0.12 0.17 -0.20 0.03 0.17 -0.05 0.02 -0.17 5 6 0.00 0.14 -0.06 -0.24 -0.14 0.04 -0.04 -0.03 -0.12 6 6 -0.07 0.18 -0.00 -0.11 -0.06 -0.10 0.04 -0.01 0.32 7 6 0.06 0.16 0.01 0.19 -0.23 0.04 0.09 -0.04 -0.20 8 6 0.07 -0.10 -0.04 0.17 -0.19 -0.04 0.11 -0.01 0.12 9 1 0.22 -0.19 -0.22 0.13 -0.17 -0.04 0.12 -0.02 -0.00 10 1 0.24 0.28 -0.03 0.34 -0.14 0.19 0.08 -0.02 -0.72 11 6 -0.17 -0.02 0.02 -0.09 0.11 -0.00 -0.01 -0.03 0.04 12 8 -0.11 -0.08 0.01 0.11 -0.02 -0.00 -0.04 -0.02 -0.02 13 1 -0.28 -0.08 0.06 -0.17 0.06 0.14 -0.03 -0.03 -0.30 14 1 -0.14 0.21 -0.29 -0.20 -0.16 -0.03 -0.05 -0.03 -0.28 15 8 0.20 -0.10 -0.06 -0.06 0.25 -0.02 -0.02 0.05 0.07 16 1 0.30 -0.18 -0.05 0.19 0.08 -0.04 0.02 0.02 0.02 17 1 -0.05 -0.07 0.05 0.05 -0.14 0.14 -0.04 -0.02 0.02 18 1 -0.14 0.01 -0.04 -0.11 -0.01 -0.01 -0.09 0.01 -0.04 19 1 -0.19 0.03 -0.06 -0.24 0.04 -0.10 -0.10 0.02 -0.05 16 17 18 A A A Frequencies -- 625.9958 747.0661 755.2530 Red. masses -- 6.1230 3.8343 4.7080 Frc consts -- 1.4137 1.2608 1.5822 IR Inten -- 27.4648 2.6079 31.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.06 -0.08 0.03 -0.06 0.02 -0.01 0.02 2 8 -0.18 -0.02 0.12 -0.06 -0.03 0.02 0.07 0.03 -0.07 3 6 -0.08 0.00 -0.02 0.06 -0.05 0.25 0.00 0.15 0.18 4 6 -0.06 0.02 -0.01 0.06 0.07 -0.24 -0.06 -0.07 -0.14 5 6 0.01 -0.06 0.05 0.12 0.12 0.04 -0.13 -0.18 0.04 6 6 0.17 -0.01 -0.12 -0.04 -0.01 -0.10 -0.04 -0.02 -0.07 7 6 0.28 0.07 0.05 0.02 -0.07 0.13 0.05 -0.00 0.09 8 6 0.25 0.16 -0.08 -0.02 -0.17 -0.05 0.08 0.29 -0.03 9 1 0.43 0.07 0.00 -0.06 -0.18 -0.57 -0.05 0.35 -0.47 10 1 0.26 0.05 0.28 0.12 -0.01 -0.10 -0.11 -0.10 -0.13 11 6 0.09 -0.22 -0.02 -0.03 0.03 -0.02 -0.14 0.08 -0.00 12 8 -0.23 -0.06 0.02 0.03 0.01 0.00 0.03 -0.02 0.00 13 1 0.20 -0.16 0.07 -0.02 0.03 0.09 -0.24 0.03 0.09 14 1 -0.03 -0.03 0.22 0.28 0.04 0.46 -0.17 -0.15 0.31 15 8 -0.07 0.06 -0.00 -0.03 0.06 0.03 0.09 -0.17 0.00 16 1 -0.07 0.06 0.01 -0.10 0.11 0.10 0.10 -0.18 0.04 17 1 -0.14 0.13 -0.23 -0.08 0.04 -0.05 0.07 -0.07 0.13 18 1 0.09 0.02 -0.01 -0.07 0.02 -0.05 -0.07 -0.01 -0.01 19 1 0.04 0.04 -0.05 -0.05 0.02 -0.04 -0.05 -0.00 -0.01 19 20 21 A A A Frequencies -- 782.7061 842.6542 891.6279 Red. masses -- 3.8522 1.5850 1.4716 Frc consts -- 1.3904 0.6631 0.6893 IR Inten -- 34.0790 28.1269 16.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.05 -0.01 0.01 -0.01 -0.00 0.00 -0.00 2 8 0.13 0.08 -0.10 0.03 0.00 -0.03 0.00 -0.00 0.00 3 6 -0.01 -0.07 0.08 0.02 0.00 0.15 -0.00 -0.00 -0.01 4 6 -0.12 -0.07 -0.05 -0.02 -0.01 -0.05 0.01 0.00 0.09 5 6 -0.11 -0.03 0.02 -0.02 -0.01 0.01 -0.02 0.00 -0.17 6 6 0.10 0.04 -0.05 0.01 0.01 0.03 0.00 -0.00 0.04 7 6 -0.10 0.17 0.07 -0.02 0.02 -0.10 -0.00 -0.00 -0.01 8 6 -0.08 -0.07 0.03 -0.02 -0.01 -0.10 0.00 0.00 0.02 9 1 0.01 -0.14 -0.42 0.03 0.00 0.54 -0.01 0.00 -0.07 10 1 -0.15 0.15 -0.25 0.05 0.03 0.77 0.00 -0.00 0.05 11 6 0.21 -0.16 -0.03 0.02 -0.01 0.02 0.00 0.00 0.03 12 8 -0.08 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 13 1 0.36 -0.08 0.04 0.01 -0.01 -0.16 -0.02 -0.00 -0.19 14 1 -0.35 0.10 0.17 -0.04 0.01 0.07 0.07 -0.00 0.95 15 8 -0.02 0.07 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 16 1 0.19 -0.08 0.01 0.03 -0.02 0.00 -0.01 0.00 0.01 17 1 0.15 -0.15 0.23 0.03 -0.04 0.07 -0.00 0.00 -0.00 18 1 -0.07 -0.03 0.02 -0.07 0.00 -0.03 0.00 0.00 0.00 19 1 -0.09 -0.02 0.00 -0.05 0.01 -0.01 0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 957.7191 991.7198 1020.6109 Red. masses -- 1.3646 3.0565 8.0101 Frc consts -- 0.7375 1.7711 4.9159 IR Inten -- 1.2508 9.3567 68.7351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.04 0.02 -0.04 -0.30 0.19 -0.33 2 8 0.01 -0.01 -0.00 0.01 -0.03 0.04 0.28 -0.18 0.29 3 6 0.01 0.00 0.04 0.06 0.05 -0.01 0.21 0.00 -0.06 4 6 -0.00 -0.00 0.01 -0.06 0.03 0.01 0.00 -0.01 0.01 5 6 -0.01 0.00 -0.02 -0.12 0.23 0.01 -0.07 -0.16 0.00 6 6 -0.00 0.00 0.00 -0.07 0.03 0.00 0.01 -0.00 0.03 7 6 0.01 0.00 0.11 0.06 -0.21 -0.01 -0.16 0.17 -0.01 8 6 -0.01 -0.00 -0.13 -0.01 0.03 0.01 0.00 0.00 0.04 9 1 0.04 0.02 0.74 -0.47 0.28 -0.02 -0.07 0.04 -0.17 10 1 -0.05 -0.01 -0.62 0.07 -0.22 0.03 -0.21 0.14 0.12 11 6 0.00 -0.00 -0.03 0.14 -0.08 -0.01 0.00 -0.00 -0.07 12 8 -0.00 0.00 0.01 -0.02 0.02 0.00 0.01 0.01 0.02 13 1 0.02 0.00 0.12 0.26 -0.02 -0.01 0.02 -0.00 0.26 14 1 -0.01 0.01 0.11 -0.43 0.40 0.02 -0.08 -0.16 0.01 15 8 0.00 -0.00 -0.00 0.07 -0.09 -0.01 -0.01 0.01 0.00 16 1 0.01 -0.01 -0.01 0.14 -0.14 -0.02 0.05 -0.03 -0.01 17 1 0.00 -0.01 0.02 -0.05 0.05 -0.05 -0.21 0.10 -0.18 18 1 -0.02 0.01 -0.02 -0.02 0.03 -0.04 -0.12 0.10 -0.22 19 1 -0.02 0.01 -0.01 -0.00 0.02 -0.01 -0.10 0.15 -0.16 25 26 27 A A A Frequencies -- 1023.8498 1127.4943 1169.4070 Red. masses -- 1.8458 1.8714 1.4887 Frc consts -- 1.1400 1.4017 1.1995 IR Inten -- 4.6069 69.7543 59.9796 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.00 -0.03 0.03 0.02 -0.09 -0.05 2 8 -0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.02 0.04 0.02 3 6 -0.01 -0.00 0.01 0.06 0.07 -0.00 0.02 -0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.11 -0.00 -0.03 0.04 0.00 5 6 0.00 0.01 -0.03 -0.08 -0.12 0.01 -0.02 0.02 0.00 6 6 0.01 0.00 0.11 -0.04 0.01 0.00 -0.11 -0.02 0.01 7 6 0.01 -0.01 -0.04 0.05 0.07 -0.00 -0.04 0.02 0.00 8 6 0.00 0.00 0.01 -0.07 -0.09 0.01 0.05 0.02 -0.01 9 1 0.01 -0.01 -0.03 -0.35 0.06 0.03 0.32 -0.12 -0.02 10 1 0.03 -0.01 0.20 0.62 0.43 -0.06 -0.08 -0.00 0.00 11 6 -0.02 -0.00 -0.23 0.04 -0.02 -0.00 0.05 -0.02 -0.00 12 8 0.00 0.00 0.06 -0.01 0.00 0.00 0.01 0.01 -0.00 13 1 0.07 0.01 0.92 0.06 -0.01 -0.00 0.15 0.03 -0.01 14 1 0.02 0.01 0.15 -0.03 -0.16 0.00 0.30 -0.15 -0.02 15 8 0.00 0.00 -0.00 0.06 -0.05 -0.01 0.02 -0.03 -0.00 16 1 -0.00 0.00 0.00 -0.32 0.21 0.04 0.03 -0.04 -0.00 17 1 0.02 -0.01 0.02 -0.08 0.10 -0.12 -0.02 0.21 0.13 18 1 0.01 -0.01 0.01 0.04 0.04 0.01 -0.31 0.37 -0.32 19 1 0.00 -0.01 0.01 0.09 -0.03 0.05 0.25 -0.12 0.47 28 29 30 A A A Frequencies -- 1170.3822 1179.9791 1204.7277 Red. masses -- 1.6718 1.2565 1.4034 Frc consts -- 1.3492 1.0308 1.2001 IR Inten -- 31.1306 108.2129 34.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.06 0.02 0.01 -0.01 0.10 0.06 -0.07 2 8 0.01 0.03 0.03 0.00 -0.01 0.01 -0.02 -0.04 0.05 3 6 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.06 -0.03 -0.02 4 6 0.04 -0.07 -0.00 -0.05 -0.07 0.00 0.02 0.04 0.00 5 6 0.04 -0.02 -0.00 0.06 0.01 -0.01 -0.02 0.01 0.00 6 6 0.14 0.03 -0.01 -0.05 0.02 0.00 -0.02 -0.02 0.00 7 6 0.05 -0.02 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.00 8 6 -0.07 -0.01 0.01 -0.02 0.03 0.00 -0.02 0.02 0.01 9 1 -0.40 0.16 0.02 -0.38 0.23 0.02 0.04 -0.02 -0.02 10 1 0.06 -0.02 -0.00 0.35 0.22 -0.03 0.09 0.04 -0.01 11 6 -0.07 0.03 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.20 -0.03 0.02 0.05 0.01 -0.00 0.03 0.01 -0.00 14 1 -0.37 0.19 0.03 0.46 -0.20 -0.03 -0.01 0.00 -0.01 15 8 -0.03 0.05 0.00 -0.06 0.02 0.01 0.03 -0.01 -0.00 16 1 -0.04 0.05 0.00 0.45 -0.34 -0.05 -0.25 0.19 0.03 17 1 0.01 0.14 0.15 0.07 -0.06 0.10 0.37 -0.33 0.52 18 1 -0.27 0.31 -0.28 -0.06 -0.01 -0.02 -0.37 -0.05 -0.14 19 1 0.23 -0.10 0.42 -0.08 0.02 -0.02 -0.41 0.10 -0.07 31 32 33 A A A Frequencies -- 1268.9614 1301.8001 1307.2653 Red. masses -- 2.9636 3.3495 1.6371 Frc consts -- 2.8117 3.3444 1.6484 IR Inten -- 104.3297 343.9624 1.9265 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.02 0.05 -0.01 0.04 0.01 0.01 -0.02 2 8 -0.17 -0.02 0.01 -0.14 0.01 -0.01 0.01 -0.02 0.01 3 6 0.23 0.09 -0.03 0.21 -0.06 -0.01 -0.05 0.19 -0.01 4 6 -0.08 0.10 0.01 0.16 -0.15 -0.02 -0.01 0.01 0.00 5 6 -0.01 -0.06 -0.00 0.03 -0.04 -0.00 0.07 -0.02 -0.01 6 6 0.13 0.10 -0.01 -0.17 -0.09 0.01 0.01 -0.02 -0.00 7 6 -0.05 0.02 0.00 -0.10 0.05 0.01 -0.05 -0.06 0.00 8 6 0.05 -0.11 -0.00 0.10 0.09 -0.01 -0.01 -0.05 0.00 9 1 -0.18 0.01 0.02 -0.10 0.22 0.01 0.49 -0.33 -0.04 10 1 -0.48 -0.26 0.04 0.12 0.20 -0.01 0.41 0.23 -0.04 11 6 -0.02 0.01 0.00 0.02 0.00 -0.00 -0.01 0.01 0.00 12 8 -0.02 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.25 -0.11 0.02 0.29 0.14 -0.02 0.04 0.03 -0.00 14 1 0.07 -0.09 0.00 -0.65 0.31 0.06 -0.38 0.22 0.03 15 8 -0.01 -0.05 -0.00 -0.07 0.09 0.01 -0.03 -0.02 0.00 16 1 0.35 -0.30 -0.04 0.01 0.04 -0.00 0.31 -0.26 -0.03 17 1 0.10 -0.03 0.09 0.01 -0.01 -0.05 0.05 -0.02 0.07 18 1 -0.27 0.03 -0.09 -0.14 -0.00 -0.02 -0.03 -0.00 -0.02 19 1 -0.30 0.04 -0.09 -0.15 0.02 -0.08 -0.03 0.01 0.02 34 35 36 A A A Frequencies -- 1360.1329 1419.1270 1461.1488 Red. masses -- 3.6813 1.4245 2.8231 Frc consts -- 4.0125 1.6903 3.5511 IR Inten -- 18.8999 46.3529 123.4769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.03 2 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 3 6 -0.06 0.14 -0.00 -0.01 0.02 -0.00 -0.00 0.10 -0.01 4 6 -0.07 -0.20 0.00 -0.09 -0.00 0.01 0.22 -0.06 -0.02 5 6 0.12 -0.09 -0.01 0.04 0.01 -0.00 -0.12 -0.06 0.01 6 6 -0.10 0.27 0.01 0.05 0.02 -0.00 -0.09 0.16 0.01 7 6 -0.11 -0.11 0.01 -0.03 0.01 0.00 0.16 -0.00 -0.01 8 6 0.16 -0.07 -0.01 0.05 -0.04 -0.00 -0.11 -0.04 0.01 9 1 -0.19 0.11 0.00 -0.15 0.07 0.01 0.12 -0.18 -0.01 10 1 -0.04 -0.07 -0.00 -0.05 0.01 0.00 -0.37 -0.35 0.04 11 6 0.10 -0.05 -0.01 -0.09 0.05 0.01 0.02 0.00 -0.00 12 8 -0.02 0.03 0.00 -0.00 -0.08 0.00 -0.02 -0.05 0.00 13 1 -0.24 -0.23 0.02 0.79 0.53 -0.07 0.41 0.22 -0.04 14 1 0.10 -0.09 0.00 0.03 0.02 -0.00 0.08 -0.19 -0.01 15 8 0.04 0.04 -0.00 0.03 -0.01 -0.00 -0.06 0.03 0.01 16 1 -0.58 0.47 0.07 -0.12 0.09 0.01 0.19 -0.14 -0.02 17 1 0.05 -0.07 0.07 0.00 0.01 0.01 0.10 -0.20 0.16 18 1 0.02 -0.04 0.01 0.01 0.01 -0.00 0.11 -0.17 0.08 19 1 0.04 0.00 0.03 -0.00 0.00 -0.00 0.21 -0.01 0.19 37 38 39 A A A Frequencies -- 1474.1347 1488.3357 1510.5587 Red. masses -- 1.2586 1.0574 1.0469 Frc consts -- 1.6114 1.3800 1.4075 IR Inten -- 14.5056 6.6603 17.2317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 -0.01 -0.06 -0.02 0.04 0.01 -0.04 2 8 -0.04 0.01 -0.02 0.00 -0.01 -0.00 0.01 0.00 -0.01 3 6 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.02 0.04 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 7 6 -0.04 0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 8 6 0.06 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.13 0.09 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.01 0.05 -0.00 -0.03 -0.03 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.07 -0.04 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 14 1 -0.07 0.05 0.01 -0.02 -0.00 0.00 0.01 -0.00 -0.00 15 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.05 -0.05 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 17 1 0.19 -0.26 0.50 -0.04 0.51 0.46 -0.11 0.37 -0.13 18 1 0.47 -0.23 0.19 0.50 0.31 -0.02 -0.03 -0.53 0.18 19 1 0.39 -0.02 0.35 -0.38 -0.00 -0.20 -0.43 0.03 0.58 40 41 42 A A A Frequencies -- 1548.6097 1616.3408 1635.0706 Red. masses -- 2.8385 6.8583 5.8524 Frc consts -- 4.0107 10.5569 9.2184 IR Inten -- 66.6353 15.9467 128.9115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.01 2 8 -0.06 -0.00 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 3 6 0.20 -0.00 -0.01 0.02 -0.34 0.01 -0.18 -0.00 0.01 4 6 -0.04 -0.15 -0.00 0.02 0.29 0.00 0.31 0.06 -0.02 5 6 -0.11 0.08 0.01 0.15 -0.22 -0.01 -0.30 0.06 0.02 6 6 0.15 0.03 -0.01 -0.02 0.36 -0.00 0.19 0.05 -0.02 7 6 -0.07 -0.11 0.01 -0.12 -0.22 0.01 -0.28 -0.11 0.02 8 6 -0.13 0.12 0.01 -0.08 0.20 0.00 0.28 -0.05 -0.02 9 1 0.45 -0.18 -0.02 0.27 0.03 -0.01 -0.24 0.24 0.01 10 1 0.42 0.18 -0.04 0.33 0.05 -0.02 0.29 0.26 -0.03 11 6 -0.03 0.01 0.00 0.05 0.03 -0.01 -0.06 -0.05 0.01 12 8 -0.01 -0.02 0.00 -0.04 -0.06 0.00 0.02 0.03 -0.00 13 1 0.02 0.04 -0.00 0.18 0.11 -0.01 0.11 0.05 -0.01 14 1 0.40 -0.19 -0.03 -0.35 0.04 0.03 0.29 -0.27 -0.03 15 8 0.02 0.03 -0.00 -0.02 -0.04 -0.00 -0.04 0.00 0.00 16 1 -0.25 0.22 0.03 0.25 -0.21 -0.03 0.22 -0.18 -0.02 17 1 0.04 -0.05 0.17 -0.01 -0.02 -0.01 -0.02 0.06 -0.07 18 1 0.17 -0.06 0.06 0.03 -0.05 0.03 -0.09 0.08 -0.05 19 1 0.09 -0.00 0.08 0.05 -0.00 0.06 -0.10 -0.01 -0.09 43 44 45 A A A Frequencies -- 1752.0799 2890.5922 3024.5119 Red. masses -- 9.8220 1.0830 1.0390 Frc consts -- 17.7646 5.3317 5.6001 IR Inten -- 319.2692 114.0132 63.9613 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 -0.00 -0.05 2 8 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.04 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.05 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.01 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.06 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.07 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.06 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.02 0.06 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.40 0.57 -0.04 0.04 -0.07 -0.00 0.00 -0.00 -0.00 12 8 -0.25 -0.39 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.50 -0.00 0.04 -0.48 0.87 0.02 -0.00 0.00 0.00 14 1 0.09 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 15 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -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 0.33 0.09 -0.10 18 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.20 0.31 0.76 19 1 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.39 -0.02 46 47 48 A A A Frequencies -- 3106.9549 3140.1651 3158.9182 Red. masses -- 1.0944 1.1067 1.0901 Frc consts -- 6.2242 6.4294 6.4088 IR Inten -- 27.7015 11.2708 5.2300 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 -0.07 -0.06 0.02 -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 -0.04 -0.08 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 8 0.00 0.00 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 0.88 -0.03 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 17 1 -0.44 -0.15 0.11 0.75 0.22 -0.21 0.00 0.00 -0.00 18 1 -0.12 0.18 0.45 0.00 -0.04 -0.05 0.00 -0.00 -0.00 19 1 0.08 0.71 0.00 0.04 0.58 0.02 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3168.2797 3192.7574 3821.0182 Red. masses -- 1.0886 1.0932 1.0661 Frc consts -- 6.4381 6.5658 9.1706 IR Inten -- 5.1873 3.8730 71.3950 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.04 -0.07 -0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 8 6 0.01 0.02 -0.00 -0.04 -0.07 0.00 -0.00 -0.00 0.00 9 1 -0.14 -0.26 0.01 0.45 0.84 -0.04 0.00 0.00 -0.00 10 1 -0.51 0.80 0.03 -0.16 0.25 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.03 0.04 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.05 0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.57 0.82 -0.01 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 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 -- 694.794950 2662.510070 3264.620843 X 0.999873 -0.011773 0.010758 Y 0.011756 0.999929 0.001690 Z -0.010777 -0.001563 0.999941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12466 0.03253 0.02653 Rotational constants (GHZ): 2.59752 0.67783 0.55282 Zero-point vibrational energy 381984.6 (Joules/Mol) 91.29650 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.25 110.46 202.77 238.94 277.53 (Kelvin) 308.50 378.76 457.26 492.39 534.88 599.11 699.16 734.50 828.57 871.96 900.67 1074.86 1086.64 1126.14 1212.39 1282.85 1377.94 1426.86 1468.43 1473.09 1622.21 1682.52 1683.92 1697.73 1733.33 1825.75 1873.00 1880.86 1956.93 2041.81 2102.27 2120.95 2141.38 2173.36 2228.10 2325.55 2352.50 2520.85 4158.92 4351.60 4470.22 4518.00 4544.98 4558.45 4593.67 5497.59 Zero-point correction= 0.145490 (Hartree/Particle) Thermal correction to Energy= 0.155852 Thermal correction to Enthalpy= 0.156796 Thermal correction to Gibbs Free Energy= 0.109126 Sum of electronic and zero-point Energies= -535.336646 Sum of electronic and thermal Energies= -535.326284 Sum of electronic and thermal Enthalpies= -535.325340 Sum of electronic and thermal Free Energies= -535.373011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.799 37.969 100.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.180 Vibrational 96.021 32.008 29.183 Vibration 1 0.595 1.980 5.072 Vibration 2 0.599 1.965 3.972 Vibration 3 0.615 1.912 2.791 Vibration 4 0.624 1.884 2.480 Vibration 5 0.635 1.850 2.200 Vibration 6 0.644 1.819 2.006 Vibration 7 0.670 1.740 1.640 Vibration 8 0.704 1.640 1.321 Vibration 9 0.721 1.591 1.202 Vibration 10 0.743 1.530 1.073 Vibration 11 0.780 1.435 0.904 Vibration 12 0.842 1.281 0.694 Vibration 13 0.866 1.227 0.632 Vibration 14 0.932 1.083 0.493 Vibration 15 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.639109D-50 -50.194425 -115.576935 Total V=0 0.532575D+17 16.726381 38.513915 Vib (Bot) 0.985864D-64 -64.006183 -147.379683 Vib (Bot) 1 0.470480D+01 0.672541 1.548584 Vib (Bot) 2 0.268368D+01 0.428730 0.987187 Vib (Bot) 3 0.144244D+01 0.159097 0.366333 Vib (Bot) 4 0.121505D+01 0.084594 0.194784 Vib (Bot) 5 0.103645D+01 0.015550 0.035804 Vib (Bot) 6 0.924663D+00 -0.034017 -0.078326 Vib (Bot) 7 0.736634D+00 -0.132748 -0.305663 Vib (Bot) 8 0.592266D+00 -0.227483 -0.523799 Vib (Bot) 9 0.541809D+00 -0.266154 -0.612842 Vib (Bot) 10 0.489127D+00 -0.310578 -0.715132 Vib (Bot) 11 0.422839D+00 -0.373825 -0.860765 Vib (Bot) 12 0.342410D+00 -0.465453 -1.071746 Vib (Bot) 13 0.318932D+00 -0.496302 -1.142778 Vib (Bot) 14 0.265693D+00 -0.575620 -1.325413 Vib (Bot) 15 0.244851D+00 -0.611097 -1.407104 Vib (V=0) 0.821529D+03 2.914623 6.711167 Vib (V=0) 1 0.523130D+01 0.718609 1.654659 Vib (V=0) 2 0.322986D+01 0.509183 1.172438 Vib (V=0) 3 0.202664D+01 0.306776 0.706378 Vib (V=0) 4 0.181390D+01 0.258614 0.595481 Vib (V=0) 5 0.165075D+01 0.217682 0.501232 Vib (V=0) 6 0.155119D+01 0.190665 0.439023 Vib (V=0) 7 0.139030D+01 0.143108 0.329518 Vib (V=0) 8 0.127510D+01 0.105544 0.243024 Vib (V=0) 9 0.123726D+01 0.092462 0.212902 Vib (V=0) 10 0.119946D+01 0.078986 0.181872 Vib (V=0) 11 0.115482D+01 0.062515 0.143947 Vib (V=0) 12 0.110601D+01 0.043758 0.100756 Vib (V=0) 13 0.109306D+01 0.038643 0.088979 Vib (V=0) 14 0.106621D+01 0.027842 0.064110 Vib (V=0) 15 0.105673D+01 0.023965 0.055183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.879703D+06 5.944336 13.687339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017894 -0.000029618 -0.000032297 2 8 -0.000014036 0.000019573 0.000005473 3 6 0.000022675 -0.000008994 -0.000009214 4 6 -0.000018280 0.000005478 0.000007789 5 6 -0.000000766 0.000002103 0.000006262 6 6 0.000004686 -0.000003972 -0.000004876 7 6 -0.000005659 0.000001451 0.000003901 8 6 -0.000001851 0.000003851 0.000006384 9 1 0.000002394 0.000002522 -0.000002000 10 1 -0.000000299 0.000002807 -0.000000112 11 6 0.000004260 0.000003471 0.000000142 12 8 -0.000003409 -0.000000502 -0.000000478 13 1 -0.000000089 0.000000368 -0.000000952 14 1 0.000002166 -0.000000940 0.000000199 15 8 0.000005616 0.000000004 -0.000004018 16 1 0.000003785 -0.000006064 -0.000001935 17 1 0.000002261 0.000008465 0.000003950 18 1 -0.000003120 -0.000015624 0.000009157 19 1 -0.000018228 0.000015621 0.000012625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032297 RMS 0.000009833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027055 RMS 0.000006637 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 --- 0.00091 0.00585 0.00612 0.00707 0.01506 Eigenvalues --- 0.01670 0.01789 0.01983 0.02226 0.02484 Eigenvalues --- 0.02640 0.02926 0.03041 0.07572 0.08597 Eigenvalues --- 0.08675 0.10965 0.11123 0.12051 0.12537 Eigenvalues --- 0.13846 0.16516 0.16757 0.17889 0.18428 Eigenvalues --- 0.18585 0.19181 0.19406 0.20300 0.22185 Eigenvalues --- 0.23151 0.24979 0.29938 0.30741 0.32082 Eigenvalues --- 0.32907 0.34069 0.35197 0.35315 0.35630 Eigenvalues --- 0.35665 0.36597 0.37193 0.39368 0.43857 Eigenvalues --- 0.45176 0.46014 0.48742 0.51970 0.52687 Eigenvalues --- 0.82108 Angle between quadratic step and forces= 74.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027586 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71413 -0.00000 0.00000 -0.00002 -0.00002 2.71411 R2 2.05596 -0.00001 0.00000 -0.00002 -0.00002 2.05594 R3 2.06674 -0.00001 0.00000 -0.00003 -0.00003 2.06671 R4 2.05771 -0.00003 0.00000 -0.00008 -0.00008 2.05763 R5 2.57502 0.00001 0.00000 0.00002 0.00002 2.57504 R6 2.66800 -0.00001 0.00000 -0.00004 -0.00004 2.66796 R7 2.62968 0.00001 0.00000 0.00003 0.00003 2.62971 R8 2.61361 0.00000 0.00000 0.00002 0.00002 2.61363 R9 2.58456 0.00001 0.00000 0.00002 0.00002 2.58458 R10 2.64197 -0.00000 0.00000 -0.00002 -0.00002 2.64196 R11 2.05137 0.00000 0.00000 0.00001 0.00001 2.05137 R12 2.63410 0.00000 0.00000 0.00002 0.00002 2.63412 R13 2.78411 -0.00000 0.00000 0.00000 0.00000 2.78412 R14 2.62253 -0.00000 0.00000 -0.00001 -0.00001 2.62252 R15 2.04864 0.00000 0.00000 0.00000 0.00000 2.04865 R16 2.04595 -0.00000 0.00000 -0.00001 -0.00001 2.04594 R17 2.29005 -0.00000 0.00000 -0.00000 -0.00000 2.29005 R18 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09696 R19 1.82252 0.00001 0.00000 0.00001 0.00001 1.82253 A1 1.84176 0.00001 0.00000 0.00004 0.00004 1.84180 A2 1.92207 -0.00003 0.00000 -0.00016 -0.00016 1.92191 A3 1.94660 0.00002 0.00000 0.00012 0.00012 1.94672 A4 1.91059 -0.00000 0.00000 -0.00007 -0.00007 1.91052 A5 1.92033 0.00000 0.00000 0.00007 0.00007 1.92040 A6 1.92089 0.00000 0.00000 0.00000 0.00000 1.92089 A7 2.05427 0.00001 0.00000 0.00002 0.00002 2.05429 A8 2.14047 0.00002 0.00000 0.00006 0.00006 2.14052 A9 2.05911 -0.00001 0.00000 -0.00006 -0.00006 2.05906 A10 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A11 2.08836 -0.00000 0.00000 -0.00001 -0.00001 2.08835 A12 2.05540 0.00001 0.00000 0.00004 0.00004 2.05544 A13 2.13926 -0.00001 0.00000 -0.00003 -0.00003 2.13923 A14 2.10665 0.00000 0.00000 0.00002 0.00002 2.10668 A15 2.10679 -0.00000 0.00000 -0.00001 -0.00001 2.10678 A16 2.06958 -0.00000 0.00000 -0.00001 -0.00001 2.06957 A17 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A18 2.10025 -0.00000 0.00000 -0.00001 -0.00001 2.10024 A19 2.09451 0.00000 0.00000 0.00001 0.00001 2.09452 A20 2.09154 -0.00000 0.00000 -0.00002 -0.00002 2.09152 A21 2.09311 0.00000 0.00000 0.00001 0.00001 2.09312 A22 2.09851 0.00000 0.00000 0.00001 0.00001 2.09852 A23 2.10984 0.00000 0.00000 0.00002 0.00002 2.10986 A24 2.05442 -0.00000 0.00000 -0.00003 -0.00003 2.05439 A25 2.11892 -0.00000 0.00000 0.00000 0.00000 2.11892 A26 2.18133 -0.00000 0.00000 -0.00001 -0.00001 2.18132 A27 1.99957 0.00000 0.00000 0.00000 0.00000 1.99957 A28 2.10229 0.00000 0.00000 0.00001 0.00001 2.10230 A29 1.90735 0.00001 0.00000 0.00002 0.00002 1.90737 D1 -3.04775 0.00001 0.00000 -0.00054 -0.00054 -3.04829 D2 -0.98742 -0.00000 0.00000 -0.00068 -0.00068 -0.98810 D3 1.15060 -0.00001 0.00000 -0.00071 -0.00071 1.14988 D4 -1.05914 -0.00000 0.00000 -0.00007 -0.00007 -1.05921 D5 2.15771 -0.00000 0.00000 -0.00007 -0.00007 2.15764 D6 -3.09528 0.00000 0.00000 0.00010 0.00010 -3.09518 D7 0.02732 0.00000 0.00000 0.00011 0.00011 0.02743 D8 -0.02986 0.00000 0.00000 0.00009 0.00009 -0.02976 D9 3.09275 0.00000 0.00000 0.00010 0.00010 3.09285 D10 3.08534 -0.00000 0.00000 -0.00009 -0.00009 3.08524 D11 -0.05355 -0.00000 0.00000 -0.00008 -0.00008 -0.05363 D12 0.01637 -0.00000 0.00000 -0.00009 -0.00009 0.01627 D13 -3.12252 -0.00000 0.00000 -0.00008 -0.00008 -3.12260 D14 0.02166 -0.00000 0.00000 -0.00002 -0.00002 0.02164 D15 -3.13939 -0.00000 0.00000 -0.00002 -0.00002 -3.13941 D16 -3.09999 0.00000 0.00000 -0.00004 -0.00004 -3.10002 D17 0.02214 0.00000 0.00000 -0.00003 -0.00003 0.02212 D18 -3.11145 0.00000 0.00000 0.00040 0.00040 -3.11105 D19 0.01056 0.00000 0.00000 0.00041 0.00041 0.01096 D20 0.00033 -0.00000 0.00000 -0.00005 -0.00005 0.00028 D21 3.13475 0.00000 0.00000 -0.00001 -0.00001 3.13475 D22 -3.12221 -0.00000 0.00000 -0.00005 -0.00005 -3.12227 D23 0.01222 0.00000 0.00000 -0.00002 -0.00002 0.01220 D24 -0.01407 0.00000 0.00000 0.00005 0.00005 -0.01402 D25 3.13538 0.00000 0.00000 0.00006 0.00006 3.13544 D26 3.13467 -0.00000 0.00000 0.00001 0.00001 3.13468 D27 0.00093 0.00000 0.00000 0.00002 0.00002 0.00095 D28 0.00895 -0.00000 0.00000 -0.00004 -0.00004 0.00891 D29 -3.13245 0.00000 0.00000 -0.00001 -0.00001 -3.13246 D30 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D31 0.00196 0.00000 0.00000 0.00002 0.00002 0.00198 D32 0.00556 0.00000 0.00000 0.00002 0.00002 0.00559 D33 -3.13884 0.00000 0.00000 0.00001 0.00001 -3.13883 D34 3.13927 -0.00000 0.00000 0.00001 0.00001 3.13929 D35 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.046015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4363 -DE/DX = 0.0 ! ! R2 R(1,17) 1.088 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3626 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4118 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3916 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3677 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4733 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3878 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2118 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1097 -DE/DX = 0.0 ! ! R19 R(15,16) 0.9644 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.525 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.1266 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.532 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.4687 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.0271 -DE/DX = 0.0 ! ! A6 A(18,1,19) 110.0587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.701 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.6396 -DE/DX = 0.0 ! ! A9 A(2,3,8) 117.9785 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.2436 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6542 -DE/DX = 0.0 ! ! A12 A(3,4,15) 117.7657 -DE/DX = 0.0 ! ! A13 A(5,4,15) 122.5707 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7024 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.7101 -DE/DX = 0.0 ! ! A16 A(6,5,14) 118.5784 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.6567 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.3352 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.0068 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.8363 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.9261 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.236 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.8852 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.7096 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.405 -DE/DX = 0.0 ! ! A26 A(6,11,12) 124.9809 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.5667 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.4524 -DE/DX = 0.0 ! ! A29 A(4,15,16) 109.2831 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -174.6232 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -56.575 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 65.9242 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -60.684 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 123.6276 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -177.3465 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 1.5653 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -1.7106 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 177.2013 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 176.7769 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -3.068 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.9378 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -178.9071 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 1.2413 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) -179.8738 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) -177.6161 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 1.2687 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) -178.273 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 0.6049 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.0187 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 179.6082 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) -178.8895 -DE/DX = 0.0 ! ! D23 D(14,5,6,11) 0.7 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -0.806 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 179.644 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 179.6031 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 0.0532 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 0.5128 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) -179.476 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) -179.8991 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 0.112 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.3187 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.8422 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 179.8672 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.2937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105931D+01 0.269250D+01 0.898122D+01 x -0.781016D+00 -0.198515D+01 -0.662173D+01 y 0.341358D+00 0.867645D+00 0.289415D+01 z -0.628991D+00 -0.159874D+01 -0.533281D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111906D+03 0.165828D+02 0.184509D+02 aniso 0.836945D+02 0.124022D+02 0.137994D+02 xx 0.137353D+03 0.203537D+02 0.226465D+02 yx -0.529472D+01 -0.784596D+00 -0.872981D+00 yy 0.669644D+02 0.992311D+01 0.110409D+02 zx 0.251286D+02 0.372367D+01 0.414314D+01 zy 0.123192D+02 0.182551D+01 0.203116D+01 zz 0.131401D+03 0.194716D+02 0.216651D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06714793 -0.58140746 0.02257975 8 -1.91338074 -0.01725278 -1.88520793 6 -1.64012241 -1.14228754 -4.18528347 6 0.50927090 -0.77220139 -5.72195304 6 0.61932515 -1.88935931 -8.08220818 6 -1.39587200 -3.34131995 -8.98266487 6 -3.53923012 -3.66608958 -7.48631971 6 -3.64516865 -2.57426625 -5.10422751 1 -5.28385136 -2.79955086 -3.90012717 1 -5.11115873 -4.78127180 -8.18083676 6 -1.26909530 -4.51100981 -11.50596166 8 0.50576101 -4.34291114 -12.94331324 1 -2.97277518 -5.60848298 -12.04474811 1 2.25781603 -1.62958088 -9.28884225 8 2.39867257 0.73520548 -4.80661299 1 3.71982051 0.86918508 -6.05488745 1 -0.73688680 0.34963923 1.72891418 1 0.02509227 -2.62125556 0.34184321 1 1.79167703 0.13760330 -0.48923098 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105931D+01 0.269250D+01 0.898122D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105931D+01 0.269250D+01 0.898122D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111906D+03 0.165828D+02 0.184509D+02 aniso 0.836945D+02 0.124022D+02 0.137994D+02 xx 0.104390D+03 0.154689D+02 0.172115D+02 yx 0.170997D+02 0.253391D+01 0.281936D+01 yy 0.835806D+02 0.123854D+02 0.137806D+02 zx -0.671865D+01 -0.995601D+00 -0.110776D+01 zy 0.304241D+02 0.450838D+01 0.501625D+01 zz 0.147749D+03 0.218941D+02 0.243605D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H8O3 vanillin 8 C1\\0,1\C,0.0136411955,0.2861750112,0.1 182476024\O,0.0697088029,-0.4638773735,1.3418112179\C,1.1511266558,-0. 2779873994,2.1497538376\C,2.4709431561,-0.5535527318,1.7308867797\C,3. 5183114589,-0.3946959514,2.6200702487\C,3.2814896265,0.0110675134,3.93 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ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 1 hours 6 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 9.3 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 17:21:54 2025.