Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134257/Gau-1818662.inp" -scrdir="/scratch/webmo-1704971/134257/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1818663. 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 26-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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; --------------------------------- C6H6O4 dimethyl 2-butynedioate C2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O -0.19125 -1.42984 -0.03163 C 0.62336 -2.09257 -0.8678 C 0.36419 -3.51719 -0.82815 C 0.25916 -4.7317 -0.82815 C 0. -6.15631 -0.8678 O 0.8146 -6.81904 -0.03163 C 0.62336 -8.24888 0. H 1.34318 -8.606 0.73836 H -0.39683 -8.49625 0.29309 H 0.84481 -8.67631 -0.98109 O -0.83081 -6.66456 -1.56833 O 1.45416 -1.58432 -1.56833 H -0.71983 0.35712 0.73836 H 1.02018 0.24736 0.29309 H -0.22145 0.42743 -0.98109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 estimate D2E/DX2 ! ! R2 R(1,14) 1.0913 estimate D2E/DX2 ! ! R3 R(1,15) 1.0899 estimate D2E/DX2 ! ! R4 R(1,16) 1.0928 estimate D2E/DX2 ! ! R5 R(2,3) 1.3424 estimate D2E/DX2 ! ! R6 R(3,4) 1.4485 estimate D2E/DX2 ! ! R7 R(3,13) 1.1997 estimate D2E/DX2 ! ! R8 R(4,5) 1.219 estimate D2E/DX2 ! ! R9 R(5,6) 1.4485 estimate D2E/DX2 ! ! R10 R(6,7) 1.3424 estimate D2E/DX2 ! ! R11 R(6,12) 1.1997 estimate D2E/DX2 ! ! R12 R(7,8) 1.4429 estimate D2E/DX2 ! ! R13 R(8,9) 1.0913 estimate D2E/DX2 ! ! R14 R(8,10) 1.0899 estimate D2E/DX2 ! ! R15 R(8,11) 1.0928 estimate D2E/DX2 ! ! A1 A(2,1,14) 104.5774 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.785 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.9402 estimate D2E/DX2 ! ! A4 A(14,1,15) 111.1747 estimate D2E/DX2 ! ! A5 A(14,1,16) 110.2286 estimate D2E/DX2 ! ! A6 A(15,1,16) 110.0189 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.9895 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.0959 estimate D2E/DX2 ! ! A9 A(2,3,13) 125.0861 estimate D2E/DX2 ! ! A10 A(4,3,13) 123.816 estimate D2E/DX2 ! ! A11 A(5,6,7) 111.0959 estimate D2E/DX2 ! ! A12 A(5,6,12) 123.816 estimate D2E/DX2 ! ! A13 A(7,6,12) 125.0861 estimate D2E/DX2 ! ! A14 A(6,7,8) 114.9895 estimate D2E/DX2 ! ! A15 A(7,8,9) 104.5774 estimate D2E/DX2 ! ! A16 A(7,8,10) 110.785 estimate D2E/DX2 ! ! A17 A(7,8,11) 109.9402 estimate D2E/DX2 ! ! A18 A(9,8,10) 111.1747 estimate D2E/DX2 ! ! A19 A(9,8,11) 110.2286 estimate D2E/DX2 ! ! A20 A(10,8,11) 110.0189 estimate D2E/DX2 ! ! A21 L(3,4,5,14,-1) 184.8762 estimate D2E/DX2 ! ! A22 L(4,5,6,9,-1) 184.8762 estimate D2E/DX2 ! ! A23 L(3,4,5,14,-2) 185.2233 estimate D2E/DX2 ! ! A24 L(4,5,6,9,-2) 174.7767 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -178.7094 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -58.8471 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 62.9703 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.7272 estimate D2E/DX2 ! ! D5 D(1,2,3,13) -0.772 estimate D2E/DX2 ! ! D6 D(2,3,6,7) -94.57 estimate D2E/DX2 ! ! D7 D(2,3,6,12) 85.986 estimate D2E/DX2 ! ! D8 D(13,3,6,7) 85.986 estimate D2E/DX2 ! ! D9 D(13,3,6,12) -93.4579 estimate D2E/DX2 ! ! D10 D(5,6,7,8) 179.7272 estimate D2E/DX2 ! ! D11 D(12,6,7,8) -0.772 estimate D2E/DX2 ! ! D12 D(6,7,8,9) -178.7094 estimate D2E/DX2 ! ! D13 D(6,7,8,10) -58.8471 estimate D2E/DX2 ! ! D14 D(6,7,8,11) 62.9703 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= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 -0.191245 -1.429838 -0.031629 3 6 0 0.623358 -2.092573 -0.867796 4 6 0 0.364194 -3.517187 -0.828154 5 6 0 0.259164 -4.731695 -0.828154 6 6 0 0.000000 -6.156309 -0.867796 7 8 0 0.814603 -6.819044 -0.031629 8 6 0 0.623358 -8.248882 0.000000 9 1 0 1.343183 -8.605999 0.738363 10 1 0 -0.396825 -8.496245 0.293086 11 1 0 0.844811 -8.676311 -0.981087 12 8 0 -0.830805 -6.664559 -1.568326 13 8 0 1.454163 -1.584323 -1.568326 14 1 0 -0.719825 0.357117 0.738363 15 1 0 1.020183 0.247363 0.293086 16 1 0 -0.221453 0.427429 -0.981087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442918 0.000000 3 C 2.349576 1.342375 0.000000 4 C 3.631677 2.302171 1.448538 0.000000 5 C 4.810607 3.426307 2.664427 1.219041 0.000000 6 C 6.217171 4.803673 4.111268 2.664427 1.448538 7 O 6.867601 5.482269 4.803673 3.426307 2.302171 8 C 8.272402 6.867601 6.217171 4.810607 3.631677 9 H 8.741427 7.378661 6.747045 5.413724 4.317326 10 H 8.510555 7.076850 6.587521 5.160169 3.982378 11 H 8.772378 7.381480 6.588435 5.183719 3.990785 12 O 6.896828 5.492975 4.848545 3.447003 2.339199 13 O 2.661638 2.256695 1.199707 2.339199 3.447003 14 H 1.091266 2.016307 3.222556 4.317326 5.413724 15 H 1.089890 2.094278 2.642048 3.982378 5.160169 16 H 1.092826 2.086103 2.660254 3.990785 5.183719 6 7 8 9 10 6 C 0.000000 7 O 1.342375 0.000000 8 C 2.349576 1.442918 0.000000 9 H 3.222556 2.016307 1.091266 0.000000 10 H 2.642048 2.094278 1.089890 1.799429 0.000000 11 H 2.660254 2.086103 1.092826 1.791599 1.788184 12 O 1.199707 2.256695 2.661638 3.717019 2.647313 13 O 4.848545 5.492975 6.896828 7.391689 7.393624 14 H 6.747045 7.378661 8.741427 9.197470 8.870435 15 H 6.587521 7.076850 8.510555 8.870435 8.857686 16 H 6.588435 7.381480 8.772378 9.327777 9.015888 11 12 13 14 15 11 H 0.000000 12 O 2.683223 0.000000 13 O 7.142300 5.570447 0.000000 14 H 9.327777 7.391689 3.717019 0.000000 15 H 9.015888 7.393624 2.647313 1.799429 0.000000 16 H 9.165970 7.142300 2.683223 1.791599 1.788184 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C2[X(C6H6O4)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311679 4.124441 -0.619594 2 8 0 0.502924 2.694603 -0.587965 3 6 0 -0.311679 2.031868 0.248202 4 6 0 -0.052515 0.607254 0.208560 5 6 0 0.052515 -0.607254 0.208560 6 6 0 0.311679 -2.031868 0.248202 7 8 0 -0.502924 -2.694603 -0.587965 8 6 0 -0.311679 -4.124441 -0.619594 9 1 0 -1.031504 -4.481558 -1.357957 10 1 0 0.708504 -4.371804 -0.912680 11 1 0 -0.533132 -4.551870 0.361493 12 8 0 1.142484 -2.540118 0.948732 13 8 0 -1.142484 2.540118 0.948732 14 1 0 1.031504 4.481558 -1.357957 15 1 0 -0.708504 4.371804 -0.912680 16 1 0 0.533132 4.551870 0.361493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4039548 0.4458602 0.4456788 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 81 symmetry adapted basis functions of B symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.9355487619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.44D-04 NBF= 81 81 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 81 81 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.074578109 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21066 -19.21066 -19.15745 -19.15745 -10.34854 Alpha occ. eigenvalues -- -10.34854 -10.25329 -10.25329 -10.23308 -10.23092 Alpha occ. eigenvalues -- -1.12508 -1.12483 -1.03908 -1.03905 -0.80866 Alpha occ. eigenvalues -- -0.76528 -0.73607 -0.66265 -0.61376 -0.56168 Alpha occ. eigenvalues -- -0.55090 -0.49910 -0.49897 -0.48694 -0.48675 Alpha occ. eigenvalues -- -0.44512 -0.43965 -0.42176 -0.42119 -0.37767 Alpha occ. eigenvalues -- -0.37606 -0.32385 -0.32061 -0.31955 -0.31888 Alpha occ. eigenvalues -- -0.29009 -0.28932 Alpha virt. eigenvalues -- -0.05493 -0.05051 0.09044 0.09425 0.10315 Alpha virt. eigenvalues -- 0.10391 0.13257 0.13356 0.14426 0.14721 Alpha virt. eigenvalues -- 0.16519 0.16562 0.19960 0.25156 0.27563 Alpha virt. eigenvalues -- 0.29846 0.39461 0.40242 0.48669 0.49048 Alpha virt. eigenvalues -- 0.49491 0.49643 0.52934 0.53124 0.54017 Alpha virt. eigenvalues -- 0.55128 0.58246 0.58343 0.63237 0.63302 Alpha virt. eigenvalues -- 0.65261 0.67247 0.67714 0.69248 0.77864 Alpha virt. eigenvalues -- 0.77929 0.82359 0.82815 0.83764 0.84588 Alpha virt. eigenvalues -- 0.86050 0.86485 0.87615 0.87906 0.90872 Alpha virt. eigenvalues -- 0.91577 0.93563 0.95446 0.95658 0.96185 Alpha virt. eigenvalues -- 0.99247 1.00766 1.08436 1.08783 1.10504 Alpha virt. eigenvalues -- 1.11765 1.18586 1.21047 1.34556 1.35773 Alpha virt. eigenvalues -- 1.36427 1.37522 1.39241 1.46891 1.49013 Alpha virt. eigenvalues -- 1.49848 1.53588 1.53666 1.57127 1.58320 Alpha virt. eigenvalues -- 1.62596 1.63358 1.69659 1.71907 1.72397 Alpha virt. eigenvalues -- 1.79860 1.83887 1.84927 1.86563 1.87940 Alpha virt. eigenvalues -- 1.89751 1.91598 1.91917 1.97519 1.98237 Alpha virt. eigenvalues -- 2.01407 2.04508 2.04665 2.06120 2.08584 Alpha virt. eigenvalues -- 2.09055 2.19183 2.20800 2.21294 2.25746 Alpha virt. eigenvalues -- 2.29145 2.30142 2.31942 2.37615 2.48169 Alpha virt. eigenvalues -- 2.50325 2.50393 2.62841 2.66055 2.68466 Alpha virt. eigenvalues -- 2.72059 2.79521 2.79713 2.90263 2.95545 Alpha virt. eigenvalues -- 2.99096 3.12575 3.15597 3.17953 3.52613 Alpha virt. eigenvalues -- 3.94401 3.96436 4.02909 4.09057 4.22859 Alpha virt. eigenvalues -- 4.24327 4.31686 4.41841 4.60049 4.94336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895976 0.202600 -0.021090 0.010033 0.000349 0.000003 2 O 0.202600 8.227510 0.289563 -0.101043 -0.009663 -0.000074 3 C -0.021090 0.289563 4.529415 0.307548 -0.140911 0.000489 4 C 0.010033 -0.101043 0.307548 5.317279 0.602882 -0.140911 5 C 0.000349 -0.009663 -0.140911 0.602882 5.317279 0.307548 6 C 0.000003 -0.000074 0.000489 -0.140911 0.307548 4.529415 7 O -0.000000 0.000000 -0.000074 -0.009663 -0.101043 0.289563 8 C 0.000000 -0.000000 0.000003 0.000349 0.010033 -0.021090 9 H 0.000000 0.000000 0.000000 0.000013 0.000072 0.004841 10 H 0.000000 -0.000000 0.000000 -0.000002 -0.000043 -0.005257 11 H -0.000000 0.000000 -0.000000 -0.000036 -0.000465 -0.005123 12 O -0.000000 0.000000 -0.000100 -0.012097 -0.079837 0.582596 13 O 0.004346 -0.081303 0.582596 -0.079837 -0.012097 -0.000100 14 H 0.377956 -0.031743 0.004841 0.000072 0.000013 0.000000 15 H 0.374048 -0.029371 -0.005257 -0.000043 -0.000002 0.000000 16 H 0.375677 -0.030496 -0.005123 -0.000465 -0.000036 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000074 0.000003 0.000000 0.000000 -0.000000 -0.000100 4 C -0.009663 0.000349 0.000013 -0.000002 -0.000036 -0.012097 5 C -0.101043 0.010033 0.000072 -0.000043 -0.000465 -0.079837 6 C 0.289563 -0.021090 0.004841 -0.005257 -0.005123 0.582596 7 O 8.227510 0.202600 -0.031743 -0.029371 -0.030496 -0.081303 8 C 0.202600 4.895976 0.377956 0.374048 0.375677 0.004346 9 H -0.031743 0.377956 0.532183 -0.029569 -0.030492 0.000665 10 H -0.029371 0.374048 -0.029569 0.540799 -0.035343 0.005409 11 H -0.030496 0.375677 -0.030492 -0.035343 0.543027 0.004890 12 O -0.081303 0.004346 0.000665 0.005409 0.004890 8.017338 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 14 15 16 1 C 0.004346 0.377956 0.374048 0.375677 2 O -0.081303 -0.031743 -0.029371 -0.030496 3 C 0.582596 0.004841 -0.005257 -0.005123 4 C -0.079837 0.000072 -0.000043 -0.000465 5 C -0.012097 0.000013 -0.000002 -0.000036 6 C -0.000100 0.000000 0.000000 -0.000000 7 O 0.000000 0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 -0.000000 13 O 8.017338 0.000665 0.005409 0.004890 14 H 0.000665 0.532183 -0.029569 -0.030492 15 H 0.005409 -0.029569 0.540799 -0.035343 16 H 0.004890 -0.030492 -0.035343 0.543027 Mulliken charges: 1 1 C -0.219896 2 O -0.435981 3 C 0.458100 4 C 0.105921 5 C 0.105921 6 C 0.458100 7 O -0.435981 8 C -0.219896 9 H 0.176074 10 H 0.179327 11 H 0.178362 12 O -0.441907 13 O -0.441907 14 H 0.176074 15 H 0.179327 16 H 0.178362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.313867 2 O -0.435981 3 C 0.458100 4 C 0.105921 5 C 0.105921 6 C 0.458100 7 O -0.435981 8 C 0.313867 12 O -0.441907 13 O -0.441907 Electronic spatial extent (au): = 2469.8092 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4063 Tot= 2.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0347 YY= -35.0129 ZZ= -57.9976 XY= 7.7022 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0196 YY= 16.0022 ZZ= -6.9825 XY= 7.7022 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3845 XYY= 0.0000 XXY= 0.0000 XXZ= -6.0821 XZZ= 0.0000 YZZ= 0.0000 YYZ= -34.4867 XYZ= 11.6858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.5277 YYYY= -2139.7001 ZZZZ= -183.0656 XXXY= 26.4511 XXXZ= -0.0000 YYYX= 115.6425 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -493.6964 XXZZ= -62.0137 YYZZ= -471.4806 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 20.5401 N-N= 4.699355487619D+02 E-N=-2.186826014111D+03 KE= 5.284416792171D+02 Symmetry A KE= 2.660700312466D+02 Symmetry B KE= 2.623716479705D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005705075 -0.001697224 0.000120894 2 8 -0.001110324 0.000657837 0.003200121 3 6 -0.013044872 -0.005648229 0.008459052 4 6 0.000081044 -0.018397913 0.000858661 5 6 -0.000081044 0.018397913 0.000858661 6 6 0.013044872 0.005648229 0.008459052 7 8 0.001110324 -0.000657837 0.003200121 8 6 0.005705075 0.001697224 0.000120894 9 1 -0.001459139 -0.000504423 -0.000169975 10 1 -0.001520625 -0.000270812 0.000038078 11 1 -0.001378277 -0.000592651 -0.000127649 12 8 -0.015431659 -0.007749659 -0.012379183 13 8 0.015431659 0.007749659 -0.012379183 14 1 0.001459139 0.000504423 -0.000169975 15 1 0.001520625 0.000270812 0.000038078 16 1 0.001378277 0.000592651 -0.000127649 ------------------------------------------------------------------- Cartesian Forces: Max 0.018397913 RMS 0.006827357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021198054 RMS 0.004830219 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00922 0.00937 0.01124 0.01125 Eigenvalues --- 0.01529 0.01566 0.02454 0.02454 0.04359 Eigenvalues --- 0.04399 0.10145 0.10145 0.10733 0.10733 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24985 0.24986 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34488 0.34488 0.34667 Eigenvalues --- 0.34667 0.34825 0.34825 0.38436 0.38437 Eigenvalues --- 0.39188 0.39188 0.56676 0.56676 0.95807 Eigenvalues --- 1.04970 1.04970 RFO step: Lambda=-1.66671542D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04228199 RMS(Int)= 0.00062519 Iteration 2 RMS(Cart)= 0.00179525 RMS(Int)= 0.00022979 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00022979 ClnCor: largest displacement from symmetrization is 1.02D-01 for atom 5. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72672 -0.00050 0.00000 -0.00127 -0.00127 2.72545 R2 2.06219 -0.00093 0.00000 -0.00266 -0.00266 2.05954 R3 2.05959 0.00150 0.00000 0.00427 0.00427 2.06387 R4 2.06514 0.00007 0.00000 0.00019 0.00019 2.06534 R5 2.53672 0.00355 0.00000 0.00624 0.00624 2.54297 R6 2.73734 0.00242 0.00000 0.00625 0.00625 2.74359 R7 2.26712 0.02120 0.00000 0.02016 0.02016 2.28728 R8 2.30365 -0.01592 0.00000 -0.01658 -0.01658 2.28708 R9 2.73734 0.00242 0.00000 0.00625 0.00625 2.74359 R10 2.53672 0.00355 0.00000 0.00625 0.00625 2.54297 R11 2.26712 0.02120 0.00000 0.02016 0.02016 2.28728 R12 2.72672 -0.00050 0.00000 -0.00127 -0.00127 2.72545 R13 2.06219 -0.00093 0.00000 -0.00265 -0.00265 2.05954 R14 2.05959 0.00150 0.00000 0.00427 0.00427 2.06387 R15 2.06514 0.00007 0.00000 0.00019 0.00019 2.06534 A1 1.82522 0.00179 0.00000 0.01282 0.01277 1.83799 A2 1.93356 -0.00111 0.00000 -0.00888 -0.00889 1.92467 A3 1.91882 0.00112 0.00000 0.00701 0.00696 1.92578 A4 1.94036 -0.00074 0.00000 -0.00522 -0.00522 1.93515 A5 1.92385 0.00036 0.00000 0.00662 0.00651 1.93037 A6 1.92019 -0.00125 0.00000 -0.01100 -0.01102 1.90917 A7 2.00694 -0.00006 0.00000 -0.00020 -0.00020 2.00675 A8 1.93899 -0.00164 0.00000 -0.00638 -0.00701 1.93198 A9 2.18316 0.00229 0.00000 0.00930 0.00867 2.19183 A10 2.16100 -0.00065 0.00000 -0.00241 -0.00304 2.15795 A11 1.93899 -0.00164 0.00000 -0.00637 -0.00709 1.93190 A12 2.16100 -0.00065 0.00000 -0.00240 -0.00311 2.15789 A13 2.18316 0.00229 0.00000 0.00932 0.00860 2.19177 A14 2.00694 -0.00006 0.00000 -0.00019 -0.00019 2.00675 A15 1.82522 0.00179 0.00000 0.01282 0.01277 1.83799 A16 1.93356 -0.00111 0.00000 -0.00888 -0.00889 1.92468 A17 1.91882 0.00112 0.00000 0.00701 0.00696 1.92578 A18 1.94036 -0.00074 0.00000 -0.00521 -0.00521 1.93515 A19 1.92385 0.00036 0.00000 0.00662 0.00651 1.93036 A20 1.92019 -0.00125 0.00000 -0.01100 -0.01102 1.90918 A21 3.22670 -0.00023 0.00000 -0.00882 -0.00884 3.21785 A22 3.22670 -0.00023 0.00000 -0.02442 -0.02443 3.20227 A23 3.23276 -0.00103 0.00000 -0.01961 -0.01961 3.21315 A24 3.05043 0.00103 0.00000 0.05544 0.05542 3.10585 D1 -3.11907 0.00078 0.00000 0.00612 0.00621 -3.11286 D2 -1.02707 0.00037 0.00000 0.00285 0.00284 -1.02424 D3 1.09904 -0.00118 0.00000 -0.01215 -0.01222 1.08682 D4 3.13683 -0.00037 0.00000 -0.02689 -0.02686 3.10997 D5 -0.01347 0.00063 0.00000 0.03765 0.03763 0.02416 D6 -1.65056 0.00066 0.00000 0.06497 0.06493 -1.58563 D7 1.50074 0.00004 0.00000 0.01535 0.01537 1.51611 D8 1.50074 0.00004 0.00000 0.00218 0.00215 1.50289 D9 -1.63115 -0.00059 0.00000 -0.04744 -0.04741 -1.67856 D10 3.13683 -0.00037 0.00000 -0.02876 -0.02878 3.10805 D11 -0.01347 0.00063 0.00000 0.03957 0.03958 0.02611 D12 -3.11907 0.00078 0.00000 0.00610 0.00619 -3.11288 D13 -1.02707 0.00037 0.00000 0.00283 0.00281 -1.02426 D14 1.09904 -0.00118 0.00000 -0.01217 -0.01224 1.08679 Item Value Threshold Converged? Maximum Force 0.021198 0.000450 NO RMS Force 0.004830 0.000300 NO Maximum Displacement 0.098596 0.001800 NO RMS Displacement 0.043377 0.001200 NO Predicted change in Energy=-8.487910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004455 -0.016646 0.022779 2 8 0 -0.200435 -1.442894 -0.039793 3 6 0 0.597448 -2.094136 -0.905888 4 6 0 0.343108 -3.522885 -0.863025 5 6 0 0.226221 -4.727495 -0.864544 6 6 0 0.006714 -6.161845 -0.912573 7 8 0 0.808573 -6.795123 -0.036881 8 6 0 0.635407 -8.225682 0.023037 9 1 0 1.329520 -8.567656 0.790538 10 1 0 -0.394186 -8.471350 0.292071 11 1 0 0.875998 -8.678213 -0.942274 12 8 0 -0.834183 -6.688603 -1.605704 13 8 0 1.457223 -1.586328 -1.589942 14 1 0 -0.690995 0.340935 0.781911 15 1 0 1.036015 0.205525 0.304416 16 1 0 -0.214019 0.441341 -0.945213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442247 0.000000 3 C 2.351600 1.345680 0.000000 4 C 3.632223 2.302067 1.451844 0.000000 5 C 4.798814 3.413335 2.659718 1.210269 0.000000 6 C 6.215976 4.803453 4.110386 2.660776 1.451844 7 O 6.826266 5.446509 4.785293 3.406863 2.302009 8 C 8.233248 6.834384 6.201629 4.794460 3.632154 9 H 8.687060 7.334334 6.732032 5.399722 4.324743 10 H 8.468379 7.038954 6.564092 5.134701 3.967255 11 H 8.758633 7.370415 6.590067 5.183402 4.004550 12 O 6.918835 5.511006 4.862967 3.458231 2.349409 13 O 2.678676 2.274064 1.210377 2.349449 3.450869 14 H 1.089861 2.024325 3.230838 4.324845 5.407502 15 H 1.092151 2.089156 2.635453 3.967881 5.133899 16 H 1.092928 2.090529 2.662455 4.004027 5.188177 6 7 8 9 10 6 C 0.000000 7 O 1.345680 0.000000 8 C 2.351604 1.442247 0.000000 9 H 3.230840 2.024323 1.089861 0.000000 10 H 2.635470 2.089157 1.092151 1.796916 0.000000 11 H 2.662450 2.090528 1.092928 1.794587 1.783190 12 O 1.210377 2.274027 2.678638 3.735562 2.640707 13 O 4.847490 5.473964 6.881722 7.377122 7.373819 14 H 6.756051 7.337741 8.701848 9.134854 8.830878 15 H 6.563835 7.012652 8.445408 8.791540 8.793963 16 H 6.606955 7.364589 8.762210 9.303621 8.999966 11 12 13 14 15 11 H 0.000000 12 O 2.706178 0.000000 13 O 7.145077 5.593210 0.000000 14 H 9.315219 7.425336 3.735622 0.000000 15 H 8.972215 7.394268 2.641354 1.796914 0.000000 16 H 9.184465 7.187277 2.705581 1.794588 1.783190 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02 [X(C6H6O4)] New FWG=C01 [X(C6H6O4)] 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 -4.104455 -0.599706 -0.450466 2 8 0 -2.674884 -0.516456 -0.622147 3 6 0 -2.036181 0.239880 0.289372 4 6 0 -0.603397 0.224772 0.055376 5 6 0 0.603013 0.237078 -0.040399 6 6 0 2.040915 0.307720 -0.228279 7 8 0 2.659567 -0.664238 0.467006 8 6 0 4.092771 -0.706516 0.311400 9 1 0 4.422103 -1.556596 0.908645 10 1 0 4.355449 -0.844268 -0.739704 11 1 0 4.542303 0.219224 0.679393 12 8 0 2.582579 1.099699 -0.966101 13 8 0 -2.557615 0.811623 1.220086 14 1 0 -4.451143 -1.263825 -1.242015 15 1 0 -4.344312 -1.008544 0.533462 16 1 0 -4.557569 0.389616 -0.552557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2789604 0.4481253 0.4469733 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2277749447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.535932 0.470978 -0.463107 -0.525821 Ang= 115.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.075050637 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0089 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 -0.000502854 -0.000586172 -0.000120792 2 8 -0.000711702 0.000912358 -0.002156752 3 6 0.001803685 -0.002384574 0.006813685 4 6 0.000259301 0.001732462 -0.001747783 5 6 0.000799286 -0.001985549 -0.001570216 6 6 -0.003208317 0.002711586 0.007120072 7 8 0.000914372 -0.000770153 -0.002212848 8 6 0.000498877 0.000589371 -0.000183428 9 1 -0.000088824 0.000286834 -0.000003070 10 1 -0.000291523 -0.000296398 -0.000002080 11 1 -0.000278516 -0.000026857 -0.000056123 12 8 0.000956757 -0.001660446 -0.003031472 13 8 -0.000808063 0.001438359 -0.002792507 14 1 0.000089584 -0.000275945 0.000000489 15 1 0.000290827 0.000304777 0.000005115 16 1 0.000277111 0.000010347 -0.000062291 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120072 RMS 0.001906698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003281389 RMS 0.001130783 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.73D-04 DEPred=-8.49D-04 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0571D-01 Trust test= 5.57D-01 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00933 0.01122 0.01124 0.01145 Eigenvalues --- 0.01497 0.02365 0.02454 0.02485 0.04217 Eigenvalues --- 0.04679 0.10132 0.10177 0.10609 0.10647 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16166 0.24959 0.24987 0.24992 0.25000 Eigenvalues --- 0.25000 0.25606 0.34445 0.34488 0.34490 Eigenvalues --- 0.34667 0.34723 0.34825 0.38433 0.38501 Eigenvalues --- 0.39163 0.39188 0.56675 0.56925 0.78618 Eigenvalues --- 0.98085 1.04972 RFO step: Lambda=-1.73212136D-03 EMin= 2.29748591D-03 Quartic linear search produced a step of -0.30161. Iteration 1 RMS(Cart)= 0.07442748 RMS(Int)= 0.00293089 Iteration 2 RMS(Cart)= 0.00706605 RMS(Int)= 0.00146676 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00146674 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72545 -0.00053 0.00038 -0.00268 -0.00230 2.72316 R2 2.05954 -0.00014 0.00080 -0.00393 -0.00312 2.05641 R3 2.06387 0.00034 -0.00129 0.00651 0.00522 2.06909 R4 2.06534 0.00000 -0.00006 0.00027 0.00021 2.06555 R5 2.54297 -0.00099 -0.00188 0.00728 0.00540 2.54836 R6 2.74359 -0.00057 -0.00188 0.00751 0.00562 2.74921 R7 2.28728 0.00161 -0.00608 0.02866 0.02258 2.30986 R8 2.28708 0.00124 0.00500 -0.02176 -0.01676 2.27032 R9 2.74359 -0.00066 -0.00188 0.00731 0.00543 2.74902 R10 2.54297 -0.00104 -0.00188 0.00722 0.00533 2.54830 R11 2.28728 0.00179 -0.00608 0.02879 0.02271 2.30999 R12 2.72545 -0.00054 0.00038 -0.00271 -0.00232 2.72313 R13 2.05954 -0.00014 0.00080 -0.00392 -0.00312 2.05642 R14 2.06387 0.00034 -0.00129 0.00652 0.00523 2.06910 R15 2.06534 -0.00000 -0.00006 0.00026 0.00020 2.06554 A1 1.83799 -0.00037 -0.00385 0.01569 0.01179 1.84978 A2 1.92467 0.00036 0.00268 -0.01059 -0.00792 1.91676 A3 1.92578 0.00006 -0.00210 0.00970 0.00756 1.93334 A4 1.93515 0.00001 0.00157 -0.00725 -0.00567 1.92948 A5 1.93037 0.00022 -0.00196 0.00988 0.00783 1.93820 A6 1.90917 -0.00027 0.00332 -0.01619 -0.01288 1.89629 A7 2.00675 -0.00016 0.00006 -0.00086 -0.00079 2.00596 A8 1.93198 0.00099 0.00211 -0.00377 -0.00539 1.92659 A9 2.19183 -0.00094 -0.00261 0.01212 0.00584 2.19767 A10 2.15795 0.00017 0.00092 -0.00107 -0.00394 2.15401 A11 1.93190 0.00069 0.00214 -0.00420 -0.00681 1.92510 A12 2.15789 0.00048 0.00094 0.00032 -0.00354 2.15434 A13 2.19177 -0.00089 -0.00259 0.01268 0.00539 2.19716 A14 2.00675 -0.00025 0.00006 -0.00105 -0.00099 2.00576 A15 1.83799 -0.00040 -0.00385 0.01555 0.01166 1.84965 A16 1.92468 0.00033 0.00268 -0.01069 -0.00801 1.91666 A17 1.92578 0.00009 -0.00210 0.00983 0.00768 1.93346 A18 1.93515 0.00002 0.00157 -0.00715 -0.00558 1.92958 A19 1.93036 0.00023 -0.00196 0.00986 0.00782 1.93818 A20 1.90918 -0.00027 0.00332 -0.01617 -0.01286 1.89631 A21 3.21785 -0.00256 0.00267 -0.03558 -0.03302 3.18483 A22 3.20227 -0.00103 0.00737 -0.03320 -0.02609 3.17618 A23 3.21315 0.00040 0.00591 -0.03075 -0.02457 3.18858 A24 3.10585 -0.00121 -0.01672 0.04738 0.03052 3.13637 D1 -3.11286 -0.00006 -0.00187 0.00516 0.00335 -3.10951 D2 -1.02424 -0.00008 -0.00086 0.00010 -0.00076 -1.02500 D3 1.08682 -0.00014 0.00369 -0.02074 -0.01711 1.06971 D4 3.10997 0.00215 0.00810 0.07789 0.08492 -3.08830 D5 0.02416 -0.00210 -0.01135 -0.06456 -0.07482 -0.05067 D6 -1.58563 -0.00325 -0.01958 -0.12897 -0.14912 -1.73475 D7 1.51611 0.00006 -0.00464 0.02326 0.01842 1.53453 D8 1.50289 -0.00003 -0.00065 -0.00090 -0.00135 1.50154 D9 -1.67856 0.00328 0.01430 0.15133 0.16620 -1.51236 D10 3.10805 0.00260 0.00868 0.08844 0.09625 -3.07888 D11 0.02611 -0.00247 -0.01194 -0.07254 -0.08361 -0.05750 D12 -3.11288 -0.00005 -0.00187 0.00504 0.00324 -3.10965 D13 -1.02426 -0.00008 -0.00085 -0.00003 -0.00089 -1.02515 D14 1.08679 -0.00014 0.00369 -0.02083 -0.01719 1.06960 Item Value Threshold Converged? Maximum Force 0.003281 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.168945 0.001800 NO RMS Displacement 0.077890 0.001200 NO Predicted change in Energy=-1.036471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014905 -0.008873 -0.014477 2 8 0 -0.177138 -1.440742 -0.016704 3 6 0 0.672437 -2.107863 -0.823995 4 6 0 0.376209 -3.532079 -0.805317 5 6 0 0.190099 -4.718968 -0.800232 6 6 0 -0.075898 -6.148974 -0.823171 7 8 0 0.778882 -6.797011 -0.005944 8 6 0 0.656357 -8.232784 -0.014359 9 1 0 1.380704 -8.599470 0.710256 10 1 0 -0.358951 -8.520398 0.277657 11 1 0 0.860303 -8.633540 -1.010617 12 8 0 -0.875932 -6.673110 -1.584399 13 8 0 1.503614 -1.602841 -1.564384 14 1 0 -0.740329 0.373795 0.700731 15 1 0 1.003122 0.248962 0.295328 16 1 0 -0.191710 0.402840 -1.011458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441032 0.000000 3 C 2.352343 1.348535 0.000000 4 C 3.631994 2.302563 1.454817 0.000000 5 C 4.779585 3.390508 2.655387 1.201402 0.000000 6 C 6.193428 4.777875 4.109816 2.655722 1.454716 7 O 6.834397 5.440928 4.761160 3.385398 2.301265 8 C 8.251261 6.842993 6.178222 4.775010 3.630688 9 H 8.733345 7.362250 6.707945 5.383718 4.330983 10 H 8.523483 7.088105 6.587716 5.157190 3.989257 11 H 8.726005 7.334881 6.531047 5.128488 3.977098 12 O 6.900586 5.506692 4.880281 3.470000 2.360087 13 O 2.692368 2.290528 1.222325 2.359912 3.466915 14 H 1.088208 2.030872 3.237178 4.332515 5.390252 15 H 1.094914 2.084581 2.629993 3.987570 5.151853 16 H 1.093042 2.094885 2.661865 3.981032 5.140361 6 7 8 9 10 6 C 0.000000 7 O 1.348502 0.000000 8 C 2.352156 1.441017 0.000000 9 H 3.236976 2.030762 1.088212 0.000000 10 H 2.629751 2.084504 1.094918 1.794379 0.000000 11 H 2.661705 2.094955 1.093036 1.798161 1.777366 12 O 1.222392 2.290258 2.691750 3.750828 2.673386 13 O 4.869454 5.471140 6.861237 7.358118 7.396949 14 H 6.731290 7.363955 8.748445 9.220539 8.912412 15 H 6.583989 7.055975 8.494479 8.866199 8.874527 16 H 6.555543 7.334232 8.734268 9.299375 9.017425 11 12 13 14 15 11 H 0.000000 12 O 2.680862 0.000000 13 O 7.081754 5.600917 0.000000 14 H 9.307137 7.409391 3.751415 0.000000 15 H 8.979128 7.414803 2.671740 1.794312 0.000000 16 H 9.097412 7.132005 2.683768 1.798171 1.777355 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.109499 0.307398 -0.652807 2 8 0 -2.674331 0.435561 -0.673797 3 6 0 -2.025862 -0.279973 0.267503 4 6 0 -0.595338 -0.023144 0.203229 5 6 0 0.595444 0.132796 0.170268 6 6 0 2.031111 0.366746 0.152140 7 8 0 2.658978 -0.628225 -0.506853 8 6 0 4.097159 -0.538230 -0.515019 9 1 0 4.446772 -1.382717 -1.105625 10 1 0 4.407368 0.406369 -0.973658 11 1 0 4.494069 -0.579675 0.502563 12 8 0 2.573831 1.272052 0.768676 13 8 0 -2.548880 -0.962443 1.136276 14 1 0 -4.476310 0.909803 -1.481513 15 1 0 -4.390519 -0.742325 -0.786771 16 1 0 -4.516255 0.659440 0.298695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2612565 0.4488737 0.4470568 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 468.5483246427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.22D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.803491 -0.595317 -0.000176 -0.000176 Ang= -73.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.073330939 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0091 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 0.005299721 0.000871643 -0.000061268 2 8 0.005257449 -0.000502893 -0.000567438 3 6 -0.001804928 0.003898588 -0.018554319 4 6 0.006398461 0.022186177 0.003711437 5 6 -0.006201693 -0.022201878 0.003768303 6 6 0.003027130 -0.003842368 -0.019900462 7 8 -0.005612723 0.000331611 -0.000135876 8 6 -0.005258168 -0.001038673 -0.000122294 9 1 0.001236028 0.000886417 0.000398456 10 1 0.001316825 -0.000425545 -0.000008226 11 1 0.000914417 0.000930657 -0.000131121 12 8 0.007957518 0.006020324 0.016063598 13 8 -0.009012237 -0.005811775 0.015344932 14 1 -0.001282030 -0.000862885 0.000364842 15 1 -0.001296734 0.000435949 -0.000027212 16 1 -0.000939036 -0.000875348 -0.000143351 ------------------------------------------------------------------- Cartesian Forces: Max 0.022201878 RMS 0.007517867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019480040 RMS 0.005141386 Search for a local minimum. Step number 3 out of a maximum of 63 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= 1.72D-03 DEPred=-1.04D-03 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.93D-01 DXMaxT set to 2.03D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00944 0.01122 0.01124 0.01215 Eigenvalues --- 0.01578 0.02452 0.02454 0.03649 0.04228 Eigenvalues --- 0.09361 0.10127 0.10190 0.10545 0.10568 Eigenvalues --- 0.15942 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16224 0.24905 0.24969 0.24985 0.25000 Eigenvalues --- 0.25004 0.25565 0.34488 0.34488 0.34583 Eigenvalues --- 0.34667 0.34736 0.34825 0.38437 0.38669 Eigenvalues --- 0.39112 0.39188 0.56676 0.57219 0.92278 Eigenvalues --- 0.98089 1.04972 RFO step: Lambda=-2.05165513D-04 EMin= 2.29910554D-03 Quartic linear search produced a step of -0.74243. Iteration 1 RMS(Cart)= 0.05463456 RMS(Int)= 0.00190222 Iteration 2 RMS(Cart)= 0.00472904 RMS(Int)= 0.00048798 Iteration 3 RMS(Cart)= 0.00001429 RMS(Int)= 0.00048795 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72316 -0.00022 0.00170 -0.00100 0.00071 2.72387 R2 2.05641 0.00077 0.00232 0.00026 0.00258 2.05899 R3 2.06909 -0.00111 -0.00388 -0.00013 -0.00401 2.06508 R4 2.06555 -0.00005 -0.00016 -0.00002 -0.00018 2.06537 R5 2.54836 -0.00517 -0.00401 -0.00327 -0.00728 2.54108 R6 2.74921 -0.00347 -0.00417 -0.00308 -0.00725 2.74196 R7 2.30986 -0.01782 -0.01676 -0.00295 -0.01971 2.29015 R8 2.27032 0.01948 0.01244 0.00562 0.01806 2.28838 R9 2.74902 -0.00341 -0.00403 -0.00318 -0.00721 2.74181 R10 2.54830 -0.00502 -0.00396 -0.00326 -0.00722 2.54108 R11 2.30999 -0.01779 -0.01686 -0.00283 -0.01969 2.29030 R12 2.72313 -0.00020 0.00173 -0.00101 0.00072 2.72384 R13 2.05642 0.00079 0.00231 0.00027 0.00259 2.05901 R14 2.06910 -0.00111 -0.00388 -0.00013 -0.00401 2.06509 R15 2.06554 -0.00005 -0.00015 -0.00004 -0.00019 2.06535 A1 1.84978 -0.00221 -0.00875 -0.00510 -0.01387 1.83591 A2 1.91676 0.00211 0.00588 0.00503 0.01091 1.92767 A3 1.93334 -0.00154 -0.00561 -0.00211 -0.00774 1.92560 A4 1.92948 0.00044 0.00421 0.00075 0.00497 1.93445 A5 1.93820 0.00030 -0.00581 0.00047 -0.00537 1.93282 A6 1.89629 0.00087 0.00956 0.00093 0.01049 1.90679 A7 2.00596 -0.00051 0.00059 -0.00093 -0.00035 2.00560 A8 1.92659 0.00294 0.00400 0.00441 0.00963 1.93621 A9 2.19767 -0.00359 -0.00433 -0.00667 -0.00981 2.18786 A10 2.15401 0.00152 0.00293 0.00097 0.00510 2.15911 A11 1.92510 0.00301 0.00505 0.00356 0.01006 1.93516 A12 2.15434 0.00171 0.00263 0.00168 0.00577 2.16011 A13 2.19716 -0.00363 -0.00400 -0.00670 -0.00924 2.18792 A14 2.00576 -0.00036 0.00074 -0.00100 -0.00026 2.00550 A15 1.84965 -0.00222 -0.00866 -0.00521 -0.01388 1.83577 A16 1.91666 0.00217 0.00595 0.00504 0.01099 1.92765 A17 1.93346 -0.00159 -0.00571 -0.00210 -0.00782 1.92564 A18 1.92958 0.00044 0.00414 0.00084 0.00499 1.93456 A19 1.93818 0.00030 -0.00580 0.00047 -0.00538 1.93281 A20 1.89631 0.00087 0.00955 0.00095 0.01049 1.90680 A21 3.18483 0.00396 0.02452 -0.01080 0.01355 3.19838 A22 3.17618 0.00424 0.01937 0.03918 0.05877 3.23495 A23 3.18858 -0.00332 0.01824 -0.01494 0.00308 3.19166 A24 3.13637 0.00310 -0.02266 0.00489 -0.01793 3.11844 D1 -3.10951 -0.00077 -0.00249 -0.00664 -0.00908 -3.11859 D2 -1.02500 -0.00040 0.00057 -0.00600 -0.00545 -1.03045 D3 1.06971 0.00106 0.01270 -0.00293 0.00975 1.07946 D4 -3.08830 -0.00484 -0.06305 0.00530 -0.05716 3.13773 D5 -0.05067 0.00448 0.05555 -0.00809 0.04688 -0.00379 D6 -1.73475 0.00634 0.11071 -0.01609 0.09467 -1.64008 D7 1.53453 -0.00044 -0.01368 -0.00735 -0.02047 1.51406 D8 1.50154 0.00050 0.00100 0.01673 0.01717 1.51872 D9 -1.51236 -0.00627 -0.12339 0.02547 -0.09797 -1.61033 D10 -3.07888 -0.00517 -0.07146 0.00666 -0.06528 3.13902 D11 -0.05750 0.00492 0.06208 -0.00635 0.05622 -0.00129 D12 -3.10965 -0.00082 -0.00240 -0.00701 -0.00938 -3.11903 D13 -1.02515 -0.00041 0.00066 -0.00633 -0.00569 -1.03084 D14 1.06960 0.00105 0.01276 -0.00323 0.00951 1.07911 Item Value Threshold Converged? Maximum Force 0.019480 0.000450 NO RMS Force 0.005141 0.000300 NO Maximum Displacement 0.153843 0.001800 NO RMS Displacement 0.052436 0.001200 NO Predicted change in Energy=-2.993759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013763 -0.004484 -0.003652 2 8 0 -0.182114 -1.435896 -0.022952 3 6 0 0.632858 -2.090727 -0.868641 4 6 0 0.394686 -3.521025 -0.815082 5 6 0 0.266604 -4.725048 -0.796473 6 6 0 0.005512 -6.151001 -0.856505 7 8 0 0.813534 -6.821868 -0.016737 8 6 0 0.624620 -8.250779 -0.004473 9 1 0 1.331612 -8.625735 0.734958 10 1 0 -0.401590 -8.497760 0.278543 11 1 0 0.837298 -8.670417 -0.990974 12 8 0 -0.833682 -6.652579 -1.572781 13 8 0 1.460822 -1.573200 -1.586505 14 1 0 -0.723446 0.356440 0.740157 15 1 0 1.009744 0.255780 0.277227 16 1 0 -0.235830 0.417243 -0.987198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441408 0.000000 3 C 2.349199 1.344683 0.000000 4 C 3.631984 2.303894 1.450981 0.000000 5 C 4.794883 3.408548 2.660639 1.210960 0.000000 6 C 6.205434 4.791892 4.108471 2.658937 1.450901 7 O 6.867410 5.477230 4.810622 3.421748 2.302993 8 C 8.270968 6.862491 6.220377 4.804220 3.631283 9 H 8.756801 7.386446 6.765066 5.416505 4.323758 10 H 8.506808 7.071703 6.590613 5.157321 3.979384 11 H 8.763419 7.369841 6.584002 5.171372 3.991173 12 O 6.879797 5.480902 4.843247 3.448134 2.351310 13 O 2.672208 2.272177 1.211894 2.350694 3.461857 14 H 1.089572 2.021842 3.227448 4.324780 5.400273 15 H 1.092793 2.091029 2.638399 3.979408 5.149149 16 H 1.092945 2.089684 2.656800 3.992133 5.170297 6 7 8 9 10 6 C 0.000000 7 O 1.344682 0.000000 8 C 2.349110 1.441397 0.000000 9 H 3.227321 2.021729 1.089581 0.000000 10 H 2.638435 2.091011 1.092797 1.796853 0.000000 11 H 2.656578 2.089697 1.092938 1.795880 1.782225 12 O 1.211973 2.272279 2.672168 3.729276 2.649301 13 O 4.858713 5.516491 6.913184 7.425910 7.409218 14 H 6.739993 7.379926 8.743911 9.214270 8.872064 15 H 6.583363 7.086467 8.519930 8.899125 8.866584 16 H 6.573976 7.378868 8.765884 9.337995 9.005934 11 12 13 14 15 11 H 0.000000 12 O 2.683718 0.000000 13 O 7.149400 5.573601 0.000000 14 H 9.322922 7.381611 3.729329 0.000000 15 H 9.017486 7.385538 2.649932 1.796770 0.000000 16 H 9.150802 7.119179 2.683219 1.795890 1.782217 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.111296 0.709519 0.196475 2 8 0 -2.677277 0.731935 0.340502 3 6 0 -2.037571 -0.322168 -0.195983 4 6 0 -0.603379 -0.209411 -0.006976 5 6 0 0.602661 -0.161318 0.090892 6 6 0 2.032725 -0.150157 0.335653 7 8 0 2.691130 0.406777 -0.696092 8 6 0 4.123042 0.465461 -0.541792 9 1 0 4.487132 0.958582 -1.442601 10 1 0 4.387732 1.039417 0.349679 11 1 0 4.537540 -0.542330 -0.457763 12 8 0 2.547309 -0.587500 1.342039 13 8 0 -2.570081 -1.250524 -0.764557 14 1 0 -4.459068 1.633129 0.658176 15 1 0 -4.388369 0.674793 -0.860039 16 1 0 -4.530701 -0.160646 0.707787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636059 0.4460448 0.4456958 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.1794676128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.213318 0.976982 -0.001003 0.000823 Ang= 204.63 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.753403 -0.657558 0.001159 0.000128 Ang= -82.23 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.075370373 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0089 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 -0.000216595 -0.000018422 -0.000060436 2 8 0.000469110 -0.000176633 -0.000090450 3 6 -0.000218544 -0.000145276 -0.000233787 4 6 0.000684893 0.000441296 0.000957167 5 6 -0.001526874 0.000032462 -0.001443313 6 6 0.000800351 -0.000373282 0.000569749 7 8 -0.000533103 -0.000121037 -0.000218472 8 6 0.000271778 0.000005146 0.000045938 9 1 0.000004350 -0.000074338 0.000024223 10 1 0.000043760 0.000052335 -0.000001716 11 1 -0.000087635 -0.000002120 0.000007684 12 8 0.000384164 0.000594487 0.000271295 13 8 -0.000106731 -0.000193320 0.000141887 14 1 -0.000025596 0.000035307 0.000029527 15 1 -0.000032564 -0.000061607 -0.000011148 16 1 0.000089238 0.000005002 0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526874 RMS 0.000424127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774202 RMS 0.000326779 Search for a local minimum. Step number 4 out of a maximum of 63 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= -3.20D-04 DEPred=-2.99D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.4116D-01 3.5023D-01 Trust test= 1.07D+00 RLast= 1.17D-01 DXMaxT set to 3.41D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00957 0.01096 0.01124 0.01323 Eigenvalues --- 0.01961 0.02450 0.02456 0.03432 0.04352 Eigenvalues --- 0.09220 0.10123 0.10168 0.10612 0.10650 Eigenvalues --- 0.15925 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16269 0.24860 0.24995 0.25000 0.25003 Eigenvalues --- 0.25033 0.25938 0.34488 0.34488 0.34598 Eigenvalues --- 0.34667 0.34731 0.34825 0.38427 0.38471 Eigenvalues --- 0.39047 0.39189 0.56674 0.56853 0.95721 Eigenvalues --- 0.98998 1.05011 RFO step: Lambda=-1.65422191D-04 EMin= 2.29349927D-03 Quartic linear search produced a step of -0.08653. Iteration 1 RMS(Cart)= 0.05880675 RMS(Int)= 0.00092368 Iteration 2 RMS(Cart)= 0.00260488 RMS(Int)= 0.00013498 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72387 -0.00006 0.00014 -0.00101 -0.00087 2.72299 R2 2.05899 0.00005 0.00005 -0.00019 -0.00015 2.05885 R3 2.06508 -0.00005 -0.00010 0.00057 0.00046 2.06554 R4 2.06537 -0.00003 -0.00000 -0.00005 -0.00005 2.06532 R5 2.54108 -0.00035 0.00016 -0.00155 -0.00139 2.53970 R6 2.74196 -0.00055 0.00014 -0.00207 -0.00193 2.74002 R7 2.29015 -0.00024 -0.00025 0.00147 0.00122 2.29137 R8 2.28838 -0.00006 -0.00011 0.00067 0.00056 2.28894 R9 2.74181 -0.00027 0.00015 -0.00155 -0.00139 2.74042 R10 2.54108 -0.00020 0.00016 -0.00132 -0.00116 2.53992 R11 2.29030 -0.00067 -0.00026 0.00120 0.00094 2.29124 R12 2.72384 -0.00001 0.00014 -0.00091 -0.00078 2.72307 R13 2.05901 0.00004 0.00005 -0.00019 -0.00015 2.05886 R14 2.06509 -0.00005 -0.00011 0.00056 0.00045 2.06554 R15 2.06535 -0.00002 -0.00000 -0.00004 -0.00005 2.06531 A1 1.83591 0.00006 0.00018 -0.00069 -0.00051 1.83541 A2 1.92767 -0.00012 -0.00026 0.00097 0.00071 1.92837 A3 1.92560 0.00005 0.00002 0.00014 0.00016 1.92576 A4 1.93445 0.00001 0.00006 -0.00043 -0.00037 1.93407 A5 1.93282 0.00003 -0.00021 0.00179 0.00158 1.93440 A6 1.90679 -0.00003 0.00021 -0.00169 -0.00148 1.90530 A7 2.00560 0.00017 0.00010 -0.00009 0.00001 2.00561 A8 1.93621 -0.00010 -0.00037 0.00170 0.00136 1.93757 A9 2.18786 0.00016 0.00034 -0.00194 -0.00158 2.18628 A10 2.15911 -0.00006 -0.00010 0.00024 0.00017 2.15928 A11 1.93516 0.00049 -0.00028 0.00311 0.00286 1.93802 A12 2.16011 -0.00065 -0.00019 -0.00116 -0.00132 2.15879 A13 2.18792 0.00016 0.00033 -0.00194 -0.00155 2.18636 A14 2.00550 0.00040 0.00011 0.00063 0.00074 2.00623 A15 1.83577 0.00013 0.00019 -0.00042 -0.00023 1.83554 A16 1.92765 -0.00011 -0.00026 0.00099 0.00073 1.92839 A17 1.92564 0.00003 0.00001 0.00006 0.00007 1.92571 A18 1.93456 -0.00002 0.00005 -0.00051 -0.00046 1.93410 A19 1.93281 0.00001 -0.00021 0.00170 0.00148 1.93429 A20 1.90680 -0.00003 0.00021 -0.00172 -0.00152 1.90529 A21 3.19838 0.00048 0.00168 -0.00029 0.00119 3.19958 A22 3.23495 -0.00177 -0.00283 -0.08253 -0.08535 3.14961 A23 3.19166 -0.00028 0.00186 -0.01742 -0.01558 3.17609 A24 3.11844 0.00014 -0.00109 0.02076 0.01946 3.13791 D1 -3.11859 -0.00001 0.00050 -0.00628 -0.00578 -3.12438 D2 -1.03045 -0.00002 0.00054 -0.00669 -0.00615 -1.03660 D3 1.07946 -0.00011 0.00064 -0.00808 -0.00744 1.07201 D4 3.13773 0.00023 -0.00240 0.00972 0.00736 -3.13810 D5 -0.00379 -0.00010 0.00242 -0.00542 -0.00304 -0.00682 D6 -1.64008 0.00010 0.00471 0.00725 0.01171 -1.62837 D7 1.51406 0.00017 0.00018 0.02343 0.02390 1.53796 D8 1.51872 -0.00014 -0.00137 -0.00270 -0.00436 1.51435 D9 -1.61033 -0.00006 -0.00590 0.01348 0.00783 -1.60250 D10 3.13902 -0.00003 -0.00268 0.00812 0.00490 -3.13926 D11 -0.00129 0.00008 0.00237 -0.00421 -0.00130 -0.00259 D12 -3.11903 -0.00001 0.00053 -0.00688 -0.00635 -3.12538 D13 -1.03084 -0.00002 0.00057 -0.00721 -0.00665 -1.03748 D14 1.07911 -0.00012 0.00066 -0.00868 -0.00802 1.07109 Item Value Threshold Converged? Maximum Force 0.001774 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.173419 0.001800 NO RMS Displacement 0.059490 0.001200 NO Predicted change in Energy=-8.653410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009582 -0.016773 0.014227 2 8 0 -0.191901 -1.442914 -0.028808 3 6 0 0.618737 -2.103987 -0.872638 4 6 0 0.341341 -3.527020 -0.852432 5 6 0 0.174834 -4.726675 -0.868081 6 6 0 -0.034754 -6.161400 -0.892867 7 8 0 0.782761 -6.783546 -0.026190 8 6 0 0.646563 -8.217473 0.015558 9 1 0 1.359359 -8.549707 0.769588 10 1 0 -0.372617 -8.497010 0.294591 11 1 0 0.882920 -8.649992 -0.959903 12 8 0 -0.842114 -6.710831 -1.611465 13 8 0 1.466468 -1.593371 -1.573261 14 1 0 -0.706008 0.350039 0.749331 15 1 0 1.033180 0.215964 0.318873 16 1 0 -0.181486 0.423641 -0.967610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440946 0.000000 3 C 2.348203 1.343949 0.000000 4 C 3.630839 2.303519 1.449958 0.000000 5 C 4.794679 3.409099 2.659993 1.211256 0.000000 6 C 6.211379 4.799521 4.109752 2.661399 1.450165 7 O 6.810921 5.428841 4.758324 3.388582 2.304143 8 C 8.225402 6.826393 6.177733 4.779845 3.631669 9 H 8.671992 7.317811 6.692738 5.375379 4.324423 10 H 8.493474 7.063818 6.573884 5.150360 3.983333 11 H 8.731788 7.346030 6.551915 5.152641 3.987761 12 O 6.941086 5.538820 4.889066 3.480424 2.350251 13 O 2.669886 2.271158 1.212538 2.350426 3.461674 14 H 1.089495 2.021011 3.226139 4.323675 5.400456 15 H 1.093037 2.091311 2.640764 3.982527 5.155123 16 H 1.092920 2.089374 2.652975 3.986770 5.163586 6 7 8 9 10 6 C 0.000000 7 O 1.344069 0.000000 8 C 2.348801 1.440986 0.000000 9 H 3.226657 2.021152 1.089504 0.000000 10 H 2.641833 2.091353 1.093036 1.796702 0.000000 11 H 2.653245 2.089372 1.092913 1.796716 1.781440 12 O 1.212472 2.271255 2.670830 3.727916 2.654037 13 O 4.856284 5.458828 6.861146 7.341051 7.384534 14 H 6.748795 7.328431 8.704604 9.136281 8.865000 15 H 6.578721 7.012483 8.447741 8.783310 8.825688 16 H 6.587099 7.332092 8.736197 9.268929 9.011531 11 12 13 14 15 11 H 0.000000 12 O 2.675933 0.000000 13 O 7.107225 5.614215 0.000000 14 H 9.297673 7.446326 3.727053 0.000000 15 H 8.958963 7.431246 2.653602 1.796676 0.000000 16 H 9.135854 7.193863 2.674117 1.796782 1.781455 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.106322 0.474731 0.558553 2 8 0 -2.676260 0.382193 0.709165 3 6 0 -2.029331 -0.147944 -0.342804 4 6 0 -0.601019 -0.205219 -0.099860 5 6 0 0.601814 -0.262652 0.030664 6 6 0 2.040570 -0.340463 0.194690 7 8 0 2.643423 0.749786 -0.309738 8 6 0 4.079695 0.758655 -0.193605 9 1 0 4.395157 1.705742 -0.630102 10 1 0 4.379074 0.695726 0.855747 11 1 0 4.510179 -0.083876 -0.740674 12 8 0 2.608406 -1.276358 0.715988 13 8 0 -2.555018 -0.541536 -1.362111 14 1 0 -4.460666 0.935476 1.480048 15 1 0 -4.360712 1.091820 -0.307019 16 1 0 -4.539879 -0.520213 0.429752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2803229 0.4485237 0.4474369 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.4010477371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.21D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.949905 -0.312533 -0.001284 -0.001745 Ang= -36.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.075271252 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0089 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 0.000066711 0.000262699 0.000056336 2 8 0.000386121 -0.000343870 0.000553516 3 6 -0.000770650 0.001169869 -0.002504475 4 6 -0.000313267 -0.001252083 0.000261007 5 6 0.002400892 0.000564066 0.002207401 6 6 -0.001518590 -0.000385732 -0.002470323 7 8 -0.000101534 0.000753735 0.000432430 8 6 -0.000151002 -0.000211071 -0.000130491 9 1 0.000084319 -0.000086550 -0.000004763 10 1 0.000119847 0.000198044 0.000013040 11 1 0.000050454 -0.000014763 0.000042570 12 8 0.000159322 0.000229330 0.000532672 13 8 -0.000135568 -0.000858631 0.000968374 14 1 -0.000072454 0.000145963 -0.000008931 15 1 -0.000148879 -0.000173799 0.000014477 16 1 -0.000055722 0.000002794 0.000037159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504475 RMS 0.000831580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277014 RMS 0.000724300 Search for a local minimum. Step number 5 out of a maximum of 63 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= 9.91D-05 DEPred=-8.65D-05 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.54D-02 DXMaxT set to 1.71D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00226 0.00852 0.01051 0.01124 0.01282 Eigenvalues --- 0.02429 0.02454 0.02984 0.03657 0.06212 Eigenvalues --- 0.10035 0.10166 0.10468 0.10643 0.10661 Eigenvalues --- 0.15904 0.16000 0.16000 0.16004 0.16014 Eigenvalues --- 0.16358 0.24843 0.24994 0.24998 0.25000 Eigenvalues --- 0.25576 0.26389 0.34482 0.34488 0.34496 Eigenvalues --- 0.34667 0.34713 0.34825 0.37742 0.38474 Eigenvalues --- 0.39000 0.39190 0.56201 0.56695 0.87168 Eigenvalues --- 0.99503 1.05041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.70021684D-04. DidBck=T Rises=T En-DIIS coefs: 0.40841 0.59159 Iteration 1 RMS(Cart)= 0.04044651 RMS(Int)= 0.00040676 Iteration 2 RMS(Cart)= 0.00119196 RMS(Int)= 0.00007227 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72299 0.00021 0.00052 -0.00005 0.00046 2.72346 R2 2.05885 0.00009 0.00009 0.00012 0.00021 2.05906 R3 2.06554 -0.00017 -0.00027 -0.00015 -0.00042 2.06512 R4 2.06532 -0.00002 0.00003 -0.00007 -0.00004 2.06528 R5 2.53970 0.00025 0.00082 -0.00040 0.00042 2.54011 R6 2.74002 0.00008 0.00114 -0.00098 0.00016 2.74019 R7 2.29137 -0.00102 -0.00072 -0.00023 -0.00095 2.29041 R8 2.28894 -0.00119 -0.00033 -0.00037 -0.00071 2.28824 R9 2.74042 -0.00026 0.00082 -0.00079 0.00004 2.74045 R10 2.53992 -0.00007 0.00069 -0.00040 0.00029 2.54021 R11 2.29124 -0.00053 -0.00056 -0.00035 -0.00091 2.29033 R12 2.72307 0.00010 0.00046 -0.00006 0.00040 2.72347 R13 2.05886 0.00008 0.00009 0.00011 0.00020 2.05906 R14 2.06554 -0.00016 -0.00027 -0.00015 -0.00041 2.06512 R15 2.06531 -0.00002 0.00003 -0.00006 -0.00004 2.06527 A1 1.83541 0.00020 0.00030 0.00059 0.00089 1.83630 A2 1.92837 -0.00024 -0.00042 -0.00087 -0.00129 1.92708 A3 1.92576 0.00002 -0.00009 0.00030 0.00021 1.92597 A4 1.93407 -0.00000 0.00022 -0.00004 0.00018 1.93426 A5 1.93440 -0.00009 -0.00093 0.00029 -0.00064 1.93376 A6 1.90530 0.00010 0.00088 -0.00025 0.00063 1.90593 A7 2.00561 0.00032 -0.00001 0.00078 0.00077 2.00639 A8 1.93757 -0.00021 -0.00081 -0.00022 -0.00108 1.93649 A9 2.18628 0.00057 0.00093 0.00085 0.00173 2.18801 A10 2.15928 -0.00033 -0.00010 -0.00049 -0.00065 2.15863 A11 1.93802 -0.00105 -0.00169 0.00017 -0.00152 1.93650 A12 2.15879 0.00058 0.00078 -0.00090 -0.00012 2.15867 A13 2.18636 0.00048 0.00092 0.00070 0.00161 2.18797 A14 2.00623 -0.00014 -0.00044 0.00081 0.00038 2.00661 A15 1.83554 0.00011 0.00013 0.00067 0.00080 1.83634 A16 1.92839 -0.00026 -0.00043 -0.00089 -0.00132 1.92706 A17 1.92571 0.00006 -0.00004 0.00031 0.00027 1.92599 A18 1.93410 0.00005 0.00027 -0.00004 0.00023 1.93433 A19 1.93429 -0.00008 -0.00088 0.00023 -0.00064 1.93365 A20 1.90529 0.00011 0.00090 -0.00026 0.00064 1.90593 A21 3.19958 0.00038 -0.00071 0.00692 0.00633 3.20590 A22 3.14961 0.00428 0.05049 0.00546 0.05594 3.20555 A23 3.17609 -0.00099 0.00921 -0.01072 -0.00150 3.17459 A24 3.13791 0.00002 -0.01151 0.00531 -0.00611 3.13180 D1 -3.12438 -0.00002 0.00342 -0.00358 -0.00016 -3.12454 D2 -1.03660 -0.00002 0.00364 -0.00374 -0.00010 -1.03670 D3 1.07201 -0.00004 0.00440 -0.00443 -0.00002 1.07199 D4 -3.13810 -0.00118 -0.00435 -0.00583 -0.01019 3.13489 D5 -0.00682 0.00111 0.00180 0.00852 0.01033 0.00351 D6 -1.62837 0.00030 -0.00693 0.00403 -0.00276 -1.63113 D7 1.53796 -0.00001 -0.01414 0.01706 0.00277 1.54073 D8 1.51435 0.00004 0.00258 -0.00380 -0.00106 1.51329 D9 -1.60250 -0.00027 -0.00463 0.00923 0.00446 -1.59804 D10 -3.13926 -0.00022 -0.00290 0.00546 0.00284 -3.13642 D11 -0.00259 0.00026 0.00077 -0.00312 -0.00263 -0.00522 D12 -3.12538 -0.00003 0.00376 -0.00424 -0.00048 -3.12586 D13 -1.03748 -0.00004 0.00393 -0.00437 -0.00044 -1.03792 D14 1.07109 -0.00003 0.00474 -0.00507 -0.00032 1.07077 Item Value Threshold Converged? Maximum Force 0.004277 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.110363 0.001800 NO RMS Displacement 0.040250 0.001200 NO Predicted change in Energy=-1.354790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003046 -0.003989 -0.000979 2 8 0 -0.187427 -1.433164 -0.023248 3 6 0 0.620552 -2.096172 -0.868459 4 6 0 0.368497 -3.523129 -0.814708 5 6 0 0.227333 -4.725744 -0.809679 6 6 0 -0.012531 -6.154961 -0.862988 7 8 0 0.796592 -6.810218 -0.012760 8 6 0 0.634920 -8.242269 -0.000677 9 1 0 1.344411 -8.603870 0.743039 10 1 0 -0.388136 -8.508012 0.276786 11 1 0 0.859787 -8.658469 -0.985883 12 8 0 -0.830537 -6.672494 -1.592337 13 8 0 1.460558 -1.588309 -1.579440 14 1 0 -0.713888 0.364510 0.738043 15 1 0 1.021337 0.243726 0.288016 16 1 0 -0.211559 0.421507 -0.985814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441192 0.000000 3 C 2.349176 1.344170 0.000000 4 C 3.631053 2.302914 1.450044 0.000000 5 C 4.796045 3.410511 2.659460 1.210883 0.000000 6 C 6.211087 4.799075 4.107869 2.659709 1.450185 7 O 6.853052 5.466362 4.794313 3.410475 2.303078 8 C 8.262945 6.858621 6.207073 4.796239 3.631330 9 H 8.736542 7.372432 6.743221 5.403047 4.324195 10 H 8.517269 7.084052 6.590958 5.158771 3.983059 11 H 8.752973 7.363991 6.567706 5.161626 3.987150 12 O 6.905514 5.506924 4.855140 3.458452 2.349783 13 O 2.672779 2.271928 1.212035 2.349668 3.457872 14 H 1.089606 2.021968 3.227466 4.323925 5.402965 15 H 1.092813 2.090444 2.640679 3.978869 5.150827 16 H 1.092898 2.089718 2.654221 3.990726 5.168931 6 7 8 9 10 6 C 0.000000 7 O 1.344221 0.000000 8 C 2.349389 1.441199 0.000000 9 H 3.227657 2.022010 1.089609 0.000000 10 H 2.641404 2.090436 1.092817 1.796747 0.000000 11 H 2.653977 2.089735 1.092894 1.796388 1.781651 12 O 1.211992 2.271911 2.673039 3.730227 2.656777 13 O 4.851557 5.492146 6.888349 7.390907 7.399023 14 H 6.749719 7.370345 8.743091 9.201547 8.890474 15 H 6.583076 7.063930 8.499693 8.865178 8.864517 16 H 6.580625 7.366210 8.760596 9.320269 9.020070 11 12 13 14 15 11 H 0.000000 12 O 2.677513 0.000000 13 O 7.120421 5.576578 0.000000 14 H 9.320007 7.413752 3.729939 0.000000 15 H 8.994331 7.402653 2.652670 1.796696 0.000000 16 H 9.142962 7.146738 2.680994 1.796459 1.781651 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.115018 0.571164 0.448560 2 8 0 -2.682814 0.532071 0.604440 3 6 0 -2.033982 -0.219488 -0.301633 4 6 0 -0.602819 -0.190325 -0.070230 5 6 0 0.602094 -0.198081 0.049604 6 6 0 2.035321 -0.274027 0.257278 7 8 0 2.676081 0.660026 -0.466532 8 6 0 4.110755 0.657544 -0.329561 9 1 0 4.459677 1.474331 -0.960718 10 1 0 4.394418 0.823369 0.712689 11 1 0 4.523107 -0.296722 -0.666846 12 8 0 2.567305 -1.086431 0.982480 13 8 0 -2.556428 -0.836578 -1.204562 14 1 0 -4.471077 1.228266 1.241452 15 1 0 -4.380779 0.968658 -0.534095 16 1 0 -4.536602 -0.431321 0.556804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3496888 0.4465595 0.4461662 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2775376461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.25D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993824 0.110961 0.000846 0.001212 Ang= 12.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -533.075396937 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0089 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 0.000007692 0.000056698 -0.000036683 2 8 -0.000171096 0.000018593 -0.000166036 3 6 0.000840478 0.000227997 0.000546726 4 6 0.000031719 -0.000240736 -0.000091388 5 6 -0.000358022 0.000172838 0.000155252 6 6 0.000822643 -0.000392927 -0.001190270 7 8 -0.000369296 0.000123030 0.000399479 8 6 -0.000036820 -0.000040489 -0.000048955 9 1 0.000015879 -0.000009811 -0.000012714 10 1 0.000030468 0.000013617 0.000039247 11 1 0.000009546 0.000013999 0.000000375 12 8 -0.000224494 0.000233952 0.000546544 13 8 -0.000527414 -0.000171721 -0.000157300 14 1 -0.000035929 0.000022523 -0.000032959 15 1 -0.000018501 -0.000040239 0.000029982 16 1 -0.000016852 0.000012676 0.000018700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190270 RMS 0.000312222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630242 RMS 0.000177433 Search for a local minimum. Step number 6 out of a maximum of 63 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 6 DE= -1.26D-04 DEPred=-1.35D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 2.8688D-01 1.7727D-01 Trust test= 9.28D-01 RLast= 5.91D-02 DXMaxT set to 1.77D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00216 0.00790 0.01124 0.01245 0.01815 Eigenvalues --- 0.02453 0.02461 0.03475 0.04004 0.07611 Eigenvalues --- 0.10151 0.10170 0.10409 0.10606 0.10652 Eigenvalues --- 0.15947 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16296 0.24698 0.24996 0.24997 0.25015 Eigenvalues --- 0.25431 0.26214 0.34485 0.34488 0.34608 Eigenvalues --- 0.34667 0.34736 0.34825 0.37437 0.38480 Eigenvalues --- 0.39072 0.39190 0.55750 0.56692 0.93825 Eigenvalues --- 0.98506 1.05055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.45586043D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.13918 0.33080 0.80838 Iteration 1 RMS(Cart)= 0.00760717 RMS(Int)= 0.00004119 Iteration 2 RMS(Cart)= 0.00005132 RMS(Int)= 0.00002939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72346 0.00004 0.00018 -0.00025 -0.00007 2.72338 R2 2.05906 0.00001 -0.00012 0.00016 0.00004 2.05909 R3 2.06512 -0.00002 0.00011 -0.00013 -0.00003 2.06509 R4 2.06528 -0.00001 0.00009 -0.00012 -0.00003 2.06524 R5 2.54011 0.00006 0.00065 -0.00091 -0.00027 2.53985 R6 2.74019 0.00014 0.00138 -0.00180 -0.00042 2.73976 R7 2.29041 -0.00035 0.00010 -0.00021 -0.00011 2.29031 R8 2.28824 -0.00010 0.00035 -0.00037 -0.00002 2.28822 R9 2.74045 0.00002 0.00108 -0.00150 -0.00041 2.74004 R10 2.54021 -0.00002 0.00061 -0.00091 -0.00030 2.53991 R11 2.29033 -0.00028 0.00027 -0.00040 -0.00013 2.29020 R12 2.72347 0.00002 0.00017 -0.00026 -0.00009 2.72338 R13 2.05906 0.00000 -0.00011 0.00014 0.00003 2.05909 R14 2.06512 -0.00002 0.00011 -0.00013 -0.00003 2.06510 R15 2.06527 -0.00000 0.00008 -0.00011 -0.00003 2.06524 A1 1.83630 0.00002 -0.00060 0.00068 0.00008 1.83638 A2 1.92708 -0.00005 0.00090 -0.00111 -0.00021 1.92687 A3 1.92597 0.00003 -0.00036 0.00049 0.00012 1.92609 A4 1.93426 0.00001 0.00009 -0.00010 -0.00001 1.93425 A5 1.93376 -0.00004 -0.00055 0.00068 0.00014 1.93390 A6 1.90593 0.00003 0.00049 -0.00060 -0.00011 1.90582 A7 2.00639 0.00008 -0.00089 0.00121 0.00031 2.00670 A8 1.93649 0.00003 0.00013 0.00004 0.00018 1.93667 A9 2.18801 0.00008 -0.00070 0.00080 0.00012 2.18813 A10 2.15863 -0.00011 0.00060 -0.00087 -0.00025 2.15838 A11 1.93650 -0.00002 -0.00058 0.00084 0.00026 1.93676 A12 2.15867 -0.00006 0.00120 -0.00153 -0.00032 2.15835 A13 2.18797 0.00009 -0.00057 0.00069 0.00011 2.18808 A14 2.00661 -0.00001 -0.00102 0.00127 0.00025 2.00686 A15 1.83634 0.00001 -0.00073 0.00081 0.00008 1.83642 A16 1.92706 -0.00001 0.00092 -0.00107 -0.00015 1.92691 A17 1.92599 -0.00002 -0.00037 0.00043 0.00006 1.92605 A18 1.93433 -0.00001 0.00011 -0.00017 -0.00005 1.93428 A19 1.93365 -0.00001 -0.00047 0.00064 0.00017 1.93382 A20 1.90593 0.00004 0.00050 -0.00061 -0.00011 1.90582 A21 3.20590 0.00011 -0.00817 0.00948 0.00135 3.20725 A22 3.20555 -0.00015 0.00527 -0.00276 0.00251 3.20806 A23 3.17459 -0.00003 0.01430 -0.02045 -0.00616 3.16843 A24 3.13180 0.00017 -0.00878 0.01113 0.00239 3.13419 D1 -3.12454 -0.00005 0.00486 -0.00750 -0.00264 -3.12718 D2 -1.03670 -0.00005 0.00509 -0.00781 -0.00272 -1.03942 D3 1.07199 -0.00002 0.00605 -0.00897 -0.00292 1.06907 D4 3.13489 0.00034 0.00566 0.00109 0.00676 -3.14154 D5 0.00351 -0.00030 -0.00931 0.00394 -0.00539 -0.00188 D6 -1.63113 0.00007 -0.00633 0.00819 0.00193 -1.62920 D7 1.54073 -0.00061 -0.02247 0.01460 -0.00793 1.53280 D8 1.51329 0.00063 0.00474 0.01162 0.01641 1.52970 D9 -1.59804 -0.00005 -0.01141 0.01803 0.00655 -1.59148 D10 -3.13642 -0.00040 -0.00720 0.00188 -0.00520 3.14156 D11 -0.00522 0.00042 0.00405 0.00260 0.00653 0.00131 D12 -3.12586 -0.00003 0.00568 -0.00850 -0.00282 -3.12867 D13 -1.03792 -0.00005 0.00587 -0.00878 -0.00291 -1.04083 D14 1.07077 -0.00002 0.00685 -0.00995 -0.00310 1.06766 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.015798 0.001800 NO RMS Displacement 0.007593 0.001200 NO Predicted change in Energy=-1.851503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005682 -0.002708 -0.003049 2 8 0 -0.182056 -1.432955 -0.017301 3 6 0 0.625860 -2.095985 -0.862332 4 6 0 0.375751 -3.522989 -0.806792 5 6 0 0.234801 -4.725625 -0.803825 6 6 0 -0.005820 -6.154232 -0.863702 7 8 0 0.799481 -6.813675 -0.013329 8 6 0 0.632072 -8.245030 -0.002676 9 1 0 1.341324 -8.610461 0.739418 10 1 0 -0.391580 -8.506827 0.276283 11 1 0 0.853321 -8.660981 -0.988789 12 8 0 -0.829581 -6.666889 -1.589895 13 8 0 1.456452 -1.587021 -1.583417 14 1 0 -0.717416 0.365877 0.735100 15 1 0 1.017758 0.252086 0.283065 16 1 0 -0.217821 0.416359 -0.989846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441152 0.000000 3 C 2.349260 1.344029 0.000000 4 C 3.630961 2.302756 1.449821 0.000000 5 C 4.796356 3.410875 2.659203 1.210872 0.000000 6 C 6.211439 4.799782 4.107115 2.659375 1.449966 7 O 6.858402 5.469513 4.796619 3.411414 2.302976 8 C 8.266959 6.860567 6.208849 4.796872 3.631236 9 H 8.744089 7.376306 6.746547 5.404208 4.324111 10 H 8.517452 7.083061 6.590184 5.157566 3.982019 11 H 8.756441 7.366148 6.570152 5.163347 3.987957 12 O 6.899869 5.503308 4.851888 3.456903 2.349323 13 O 2.673098 2.271820 1.211978 2.349262 3.457026 14 H 1.089625 2.022008 3.227529 4.323855 5.403555 15 H 1.092800 2.090248 2.641771 3.981351 5.154800 16 H 1.092881 2.089757 2.653286 3.988019 5.165218 6 7 8 9 10 6 C 0.000000 7 O 1.344064 0.000000 8 C 2.349406 1.441151 0.000000 9 H 3.227670 2.022044 1.089625 0.000000 10 H 2.642552 2.090278 1.092803 1.796717 0.000000 11 H 2.652840 2.089727 1.092880 1.796497 1.781559 12 O 1.211922 2.271772 2.673242 3.730416 2.657035 13 O 4.849293 5.496790 6.892563 7.398481 7.399826 14 H 6.750878 7.376116 8.747180 9.209401 8.890532 15 H 6.588148 7.075343 8.510663 8.880185 8.871575 16 H 6.575220 7.366266 8.758794 9.322272 9.014240 11 12 13 14 15 11 H 0.000000 12 O 2.677665 0.000000 13 O 7.124482 5.570552 0.000000 14 H 9.323259 7.407967 3.730286 0.000000 15 H 9.004855 7.402219 2.656788 1.796695 0.000000 16 H 9.140319 7.134894 2.677508 1.796547 1.781556 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.115990 0.595085 0.414488 2 8 0 -2.682892 0.574415 0.565230 3 6 0 -2.033838 -0.233463 -0.290617 4 6 0 -0.602716 -0.187670 -0.063081 5 6 0 0.602187 -0.189789 0.056985 6 6 0 2.034767 -0.258879 0.269915 7 8 0 2.679969 0.626872 -0.508333 8 6 0 4.114014 0.631480 -0.365464 9 1 0 4.466935 1.404534 -1.047458 10 1 0 4.393497 0.865187 0.664822 11 1 0 4.526241 -0.343499 -0.637256 12 8 0 2.561787 -1.020271 1.051764 13 8 0 -2.557016 -0.917630 -1.143313 14 1 0 -4.472295 1.300715 1.164432 15 1 0 -4.388572 0.925895 -0.590736 16 1 0 -4.531127 -0.400520 0.590045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3588961 0.4464592 0.4460215 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2932260278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999467 0.032645 0.000111 0.000123 Ang= 3.74 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075408303 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0089 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 0.000046485 0.000053357 -0.000031806 2 8 0.000045012 0.000015868 0.000250304 3 6 -0.000215450 0.000412501 -0.000500732 4 6 0.000333613 -0.000383739 0.000177780 5 6 -0.000040144 0.000244088 -0.000252273 6 6 -0.000262115 -0.000282100 0.000003042 7 8 0.000074796 0.000040151 0.000136671 8 6 -0.000053672 -0.000048107 -0.000060929 9 1 0.000015728 -0.000004493 -0.000031139 10 1 0.000007901 0.000018008 0.000043362 11 1 0.000027837 -0.000003141 0.000009730 12 8 0.000101616 0.000092159 0.000023014 13 8 -0.000020071 -0.000156542 0.000221655 14 1 -0.000018207 0.000014328 -0.000037253 15 1 -0.000009847 -0.000008469 0.000041945 16 1 -0.000033481 -0.000003869 0.000006629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500732 RMS 0.000160672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288643 RMS 0.000095993 Search for a local minimum. Step number 7 out of a maximum of 63 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 6 7 DE= -1.14D-05 DEPred=-1.85D-05 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.9813D-01 7.5019D-02 Trust test= 6.14D-01 RLast= 2.50D-02 DXMaxT set to 1.77D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00212 0.00797 0.01124 0.01318 0.02223 Eigenvalues --- 0.02453 0.02581 0.03917 0.05013 0.09460 Eigenvalues --- 0.10155 0.10174 0.10379 0.10648 0.10656 Eigenvalues --- 0.15935 0.16000 0.16002 0.16016 0.16034 Eigenvalues --- 0.16349 0.24667 0.24997 0.25002 0.25071 Eigenvalues --- 0.25494 0.26329 0.34486 0.34488 0.34598 Eigenvalues --- 0.34667 0.34731 0.34825 0.38433 0.38635 Eigenvalues --- 0.39111 0.39191 0.56257 0.56694 0.94324 Eigenvalues --- 1.00140 1.05060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.28883897D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41973 -0.19442 -0.07263 -0.15268 Iteration 1 RMS(Cart)= 0.00804570 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72338 0.00005 -0.00006 0.00010 0.00004 2.72342 R2 2.05909 -0.00001 0.00004 -0.00006 -0.00002 2.05908 R3 2.06509 -0.00000 -0.00004 0.00005 0.00002 2.06511 R4 2.06524 -0.00000 -0.00003 0.00000 -0.00003 2.06522 R5 2.53985 0.00016 -0.00023 0.00029 0.00006 2.53990 R6 2.73976 0.00029 -0.00044 0.00083 0.00039 2.74016 R7 2.29031 -0.00021 -0.00007 -0.00008 -0.00016 2.29015 R8 2.28822 -0.00004 -0.00008 -0.00004 -0.00012 2.28810 R9 2.74004 0.00020 -0.00038 0.00052 0.00014 2.74018 R10 2.53991 0.00010 -0.00024 0.00016 -0.00007 2.53984 R11 2.29020 -0.00012 -0.00012 0.00003 -0.00008 2.29012 R12 2.72338 0.00004 -0.00007 0.00005 -0.00002 2.72336 R13 2.05909 -0.00001 0.00004 -0.00006 -0.00002 2.05907 R14 2.06510 -0.00000 -0.00004 0.00005 0.00002 2.06512 R15 2.06524 -0.00000 -0.00003 -0.00000 -0.00003 2.06522 A1 1.83638 0.00001 0.00016 -0.00006 0.00009 1.83647 A2 1.92687 -0.00000 -0.00027 0.00014 -0.00013 1.92674 A3 1.92609 -0.00001 0.00012 -0.00004 0.00008 1.92617 A4 1.93425 -0.00001 -0.00002 -0.00005 -0.00007 1.93418 A5 1.93390 -0.00004 0.00015 -0.00031 -0.00016 1.93374 A6 1.90582 0.00004 -0.00013 0.00031 0.00018 1.90599 A7 2.00670 0.00000 0.00031 -0.00005 0.00026 2.00696 A8 1.93667 0.00006 0.00004 0.00038 0.00042 1.93709 A9 2.18813 0.00003 0.00020 -0.00000 0.00019 2.18832 A10 2.15838 -0.00010 -0.00023 -0.00037 -0.00061 2.15778 A11 1.93676 -0.00003 0.00020 -0.00013 0.00007 1.93684 A12 2.15835 -0.00004 -0.00036 -0.00002 -0.00039 2.15796 A13 2.18808 0.00007 0.00017 0.00015 0.00031 2.18839 A14 2.00686 -0.00005 0.00030 -0.00034 -0.00004 2.00682 A15 1.83642 -0.00001 0.00018 -0.00019 -0.00001 1.83642 A16 1.92691 -0.00002 -0.00025 0.00007 -0.00018 1.92674 A17 1.92605 0.00001 0.00010 0.00005 0.00015 1.92620 A18 1.93428 0.00000 -0.00004 -0.00004 -0.00008 1.93420 A19 1.93382 -0.00003 0.00015 -0.00024 -0.00009 1.93373 A20 1.90582 0.00004 -0.00013 0.00032 0.00018 1.90600 A21 3.20725 -0.00028 0.00217 -0.00785 -0.00569 3.20156 A22 3.20806 -0.00006 0.00063 -0.00293 -0.00230 3.20575 A23 3.16843 -0.00021 -0.00530 -0.00381 -0.00911 3.15933 A24 3.13419 -0.00014 0.00260 -0.00990 -0.00731 3.12688 D1 -3.12718 -0.00004 -0.00203 -0.00307 -0.00510 -3.13228 D2 -1.03942 -0.00005 -0.00210 -0.00309 -0.00519 -1.04462 D3 1.06907 -0.00000 -0.00237 -0.00264 -0.00501 1.06407 D4 -3.14154 -0.00010 0.00166 -0.00191 -0.00025 3.14140 D5 -0.00188 0.00014 -0.00040 0.00333 0.00293 0.00106 D6 -1.62920 0.00010 0.00198 0.00717 0.00913 -1.62007 D7 1.53280 0.00010 0.00094 0.00313 0.00408 1.53688 D8 1.52970 -0.00009 0.00598 0.00219 0.00816 1.53786 D9 -1.59148 -0.00008 0.00495 -0.00185 0.00311 -1.58837 D10 3.14156 0.00009 -0.00080 0.00167 0.00085 -3.14078 D11 0.00131 -0.00007 0.00195 -0.00073 0.00125 0.00256 D12 -3.12867 -0.00004 -0.00226 -0.00311 -0.00537 -3.13404 D13 -1.04083 -0.00005 -0.00233 -0.00322 -0.00555 -1.04638 D14 1.06766 -0.00000 -0.00260 -0.00274 -0.00534 1.06233 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.019709 0.001800 NO RMS Displacement 0.008053 0.001200 NO Predicted change in Energy=-3.120772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007740 -0.006226 0.000610 2 8 0 -0.177275 -1.437293 -0.016286 3 6 0 0.628683 -2.094548 -0.867723 4 6 0 0.386180 -3.523156 -0.814291 5 6 0 0.242734 -4.725435 -0.812437 6 6 0 -0.002351 -6.153555 -0.867422 7 8 0 0.799814 -6.812521 -0.013783 8 6 0 0.628508 -8.243369 0.000948 9 1 0 1.339523 -8.608962 0.741255 10 1 0 -0.394806 -8.501488 0.284569 11 1 0 0.844905 -8.662446 -0.984904 12 8 0 -0.827252 -6.665755 -1.592567 13 8 0 1.454578 -1.580502 -1.590457 14 1 0 -0.720546 0.357594 0.740074 15 1 0 1.014732 0.252777 0.286439 16 1 0 -0.222822 0.413828 -0.985112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441173 0.000000 3 C 2.349494 1.344059 0.000000 4 C 3.631533 2.303283 1.450029 0.000000 5 C 4.795281 3.409126 2.659621 1.210808 0.000000 6 C 6.208314 4.795639 4.107766 2.659470 1.450040 7 O 6.854049 5.463312 4.797683 3.410546 2.303065 8 C 8.261679 6.853631 6.209879 4.796223 3.631291 9 H 8.739035 7.369354 6.747718 5.403149 4.324198 10 H 8.508814 7.073943 6.589703 5.157637 3.983522 11 H 8.753764 7.361107 6.572501 5.162542 3.986528 12 O 6.896314 5.499450 4.851915 3.457465 2.349109 13 O 2.673614 2.271886 1.211895 2.349002 3.458972 14 H 1.089616 2.022089 3.227759 4.324478 5.401424 15 H 1.092809 2.090182 2.644061 3.983008 5.156172 16 H 1.092866 2.089821 2.651564 3.987469 5.163196 6 7 8 9 10 6 C 0.000000 7 O 1.344025 0.000000 8 C 2.349335 1.441142 0.000000 9 H 3.227614 2.022022 1.089613 0.000000 10 H 2.644597 2.090153 1.092812 1.796667 0.000000 11 H 2.650694 2.089816 1.092866 1.796422 1.781671 12 O 1.211877 2.271881 2.673461 3.730643 2.660933 13 O 4.853682 5.503511 6.899910 7.406036 7.405132 14 H 6.744991 7.368197 8.737438 9.200163 8.876762 15 H 6.588394 7.074938 8.509711 8.879345 8.867015 16 H 6.572137 7.362702 8.754664 9.318370 9.006916 11 12 13 14 15 11 H 0.000000 12 O 2.674348 0.000000 13 O 7.133885 5.573738 0.000000 14 H 9.315970 7.401353 3.730784 0.000000 15 H 9.007017 7.402004 2.660285 1.796653 0.000000 16 H 9.138862 7.131258 2.675344 1.796430 1.781663 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.111677 0.626827 0.381315 2 8 0 -2.677844 0.612414 0.525871 3 6 0 -2.034999 -0.253877 -0.275866 4 6 0 -0.602330 -0.196641 -0.059607 5 6 0 0.602292 -0.192684 0.062560 6 6 0 2.034507 -0.243799 0.283389 7 8 0 2.679314 0.594768 -0.545726 8 6 0 4.112963 0.612010 -0.399974 9 1 0 4.466038 1.339056 -1.130727 10 1 0 4.389120 0.914157 0.613279 11 1 0 4.528051 -0.377808 -0.605686 12 8 0 2.561098 -0.953983 1.112235 13 8 0 -2.563609 -0.991349 -1.079233 14 1 0 -4.462789 1.379339 1.086802 15 1 0 -4.388643 0.894052 -0.641481 16 1 0 -4.527979 -0.354623 0.621736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472181 0.4468080 0.4460541 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2951771410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999508 0.031374 -0.000162 0.000152 Ang= 3.60 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075411662 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0089 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 0.000067695 0.000029944 -0.000068672 2 8 -0.000089630 -0.000077441 0.000128537 3 6 0.000238570 0.000130376 -0.000236149 4 6 -0.000139656 -0.000078093 0.000214417 5 6 0.000031216 0.000131797 -0.000072764 6 6 -0.000185744 -0.000115123 -0.000085942 7 8 0.000114805 0.000014816 0.000082691 8 6 -0.000057490 -0.000052982 -0.000036398 9 1 0.000009308 -0.000004035 -0.000009723 10 1 0.000003816 0.000001106 0.000029570 11 1 0.000014858 0.000006158 0.000005635 12 8 0.000072924 -0.000007780 0.000002664 13 8 -0.000045836 0.000036232 0.000029502 14 1 -0.000015329 -0.000007236 -0.000014951 15 1 -0.000003924 -0.000004612 0.000028382 16 1 -0.000015585 -0.000003127 0.000003199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238570 RMS 0.000086737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189934 RMS 0.000056929 Search for a local minimum. Step number 8 out of a maximum of 63 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 6 7 8 DE= -3.36D-06 DEPred=-3.12D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 2.9813D-01 6.8979D-02 Trust test= 1.08D+00 RLast= 2.30D-02 DXMaxT set to 1.77D-01 ITU= 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00188 0.00590 0.01124 0.01366 0.02226 Eigenvalues --- 0.02460 0.02556 0.04925 0.05326 0.09815 Eigenvalues --- 0.10145 0.10190 0.10438 0.10655 0.10666 Eigenvalues --- 0.15917 0.16000 0.16009 0.16015 0.16040 Eigenvalues --- 0.16401 0.24955 0.24994 0.25004 0.25391 Eigenvalues --- 0.26172 0.27183 0.34486 0.34488 0.34586 Eigenvalues --- 0.34667 0.34724 0.34825 0.37941 0.38561 Eigenvalues --- 0.39112 0.39218 0.56114 0.56789 0.93576 Eigenvalues --- 1.00684 1.05094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.72340126D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14976 0.10670 0.00688 -0.07554 -0.18780 Iteration 1 RMS(Cart)= 0.00256592 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72342 0.00002 -0.00005 0.00008 0.00003 2.72345 R2 2.05908 -0.00000 0.00003 -0.00005 -0.00001 2.05907 R3 2.06511 0.00000 -0.00003 0.00005 0.00002 2.06513 R4 2.06522 -0.00000 -0.00003 0.00002 -0.00002 2.06520 R5 2.53990 0.00005 -0.00021 0.00026 0.00004 2.53995 R6 2.74016 0.00013 -0.00037 0.00072 0.00035 2.74051 R7 2.29015 -0.00003 -0.00007 0.00001 -0.00007 2.29008 R8 2.28810 0.00003 -0.00010 0.00011 0.00000 2.28810 R9 2.74018 0.00016 -0.00034 0.00068 0.00034 2.74052 R10 2.53984 0.00011 -0.00023 0.00033 0.00010 2.53994 R11 2.29012 -0.00005 -0.00011 0.00005 -0.00005 2.29006 R12 2.72336 0.00005 -0.00007 0.00015 0.00009 2.72345 R13 2.05907 0.00000 0.00003 -0.00003 -0.00000 2.05907 R14 2.06512 0.00000 -0.00003 0.00005 0.00002 2.06514 R15 2.06522 -0.00000 -0.00003 0.00001 -0.00002 2.06519 A1 1.83647 -0.00002 0.00017 -0.00032 -0.00014 1.83632 A2 1.92674 0.00000 -0.00028 0.00029 0.00001 1.92675 A3 1.92617 -0.00000 0.00013 -0.00009 0.00004 1.92620 A4 1.93418 0.00000 -0.00003 -0.00000 -0.00004 1.93414 A5 1.93374 -0.00001 0.00014 -0.00026 -0.00012 1.93362 A6 1.90599 0.00003 -0.00012 0.00035 0.00024 1.90623 A7 2.00696 -0.00012 0.00033 -0.00067 -0.00034 2.00662 A8 1.93709 -0.00013 0.00008 -0.00035 -0.00027 1.93682 A9 2.18832 0.00000 0.00022 -0.00019 0.00003 2.18835 A10 2.15778 0.00013 -0.00029 0.00054 0.00024 2.15802 A11 1.93684 -0.00003 0.00022 -0.00025 -0.00004 1.93680 A12 2.15796 0.00004 -0.00042 0.00046 0.00004 2.15800 A13 2.18839 -0.00002 0.00021 -0.00021 -0.00000 2.18839 A14 2.00682 -0.00005 0.00030 -0.00049 -0.00020 2.00662 A15 1.83642 -0.00000 0.00019 -0.00026 -0.00007 1.83634 A16 1.92674 0.00000 -0.00028 0.00029 0.00001 1.92675 A17 1.92620 -0.00001 0.00012 -0.00010 0.00002 1.92622 A18 1.93420 -0.00001 -0.00005 -0.00005 -0.00010 1.93410 A19 1.93373 -0.00001 0.00014 -0.00023 -0.00009 1.93364 A20 1.90600 0.00002 -0.00012 0.00034 0.00022 1.90622 A21 3.20156 0.00019 0.00138 0.00127 0.00264 3.20421 A22 3.20575 -0.00007 -0.00100 -0.00031 -0.00131 3.20445 A23 3.15933 -0.00003 -0.00626 0.00160 -0.00467 3.15466 A24 3.12688 0.00001 0.00157 -0.00107 0.00048 3.12736 D1 -3.13228 -0.00003 -0.00257 -0.00110 -0.00367 -3.13595 D2 -1.04462 -0.00004 -0.00266 -0.00114 -0.00379 -1.04841 D3 1.06407 -0.00000 -0.00290 -0.00056 -0.00346 1.06060 D4 3.14140 0.00002 0.00039 0.00047 0.00087 -3.14092 D5 0.00106 -0.00001 0.00121 -0.00060 0.00060 0.00165 D6 -1.62007 -0.00004 0.00333 -0.00069 0.00264 -1.61743 D7 1.53688 0.00003 0.00379 0.00025 0.00407 1.54095 D8 1.53786 -0.00003 0.00433 -0.00034 0.00397 1.54183 D9 -1.58837 0.00005 0.00479 0.00059 0.00540 -1.58297 D10 -3.14078 -0.00002 0.00046 -0.00046 -0.00003 -3.14081 D11 0.00256 -0.00002 0.00092 -0.00135 -0.00040 0.00216 D12 -3.13404 -0.00002 -0.00284 -0.00073 -0.00357 -3.13761 D13 -1.04638 -0.00003 -0.00294 -0.00079 -0.00373 -1.05011 D14 1.06233 -0.00000 -0.00319 -0.00025 -0.00343 1.05889 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007631 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-8.574919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007028 -0.005121 -0.000099 2 8 0 -0.176430 -1.436253 -0.013895 3 6 0 0.627901 -2.094643 -0.866029 4 6 0 0.384922 -3.523270 -0.810253 5 6 0 0.241345 -4.725536 -0.810716 6 6 0 -0.002325 -6.154014 -0.867424 7 8 0 0.798718 -6.812933 -0.012617 8 6 0 0.628518 -8.243977 0.000421 9 1 0 1.340914 -8.609954 0.739208 10 1 0 -0.394149 -8.503279 0.285338 11 1 0 0.843928 -8.661582 -0.986257 12 8 0 -0.824946 -6.666435 -1.594951 13 8 0 1.452400 -1.581598 -1.591006 14 1 0 -0.720945 0.360216 0.737534 15 1 0 1.014993 0.254650 0.286686 16 1 0 -0.220949 0.412673 -0.987026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441189 0.000000 3 C 2.349270 1.344083 0.000000 4 C 3.631439 2.303246 1.450216 0.000000 5 C 4.795947 3.410109 2.659716 1.210809 0.000000 6 C 6.209763 4.797509 4.108002 2.659707 1.450220 7 O 6.855340 5.464395 4.797891 3.410181 2.303226 8 C 8.263333 6.855163 6.210077 4.795999 3.631428 9 H 8.741091 7.370989 6.747922 5.402694 4.324351 10 H 8.511758 7.076708 6.590967 5.158271 3.984535 11 H 8.753911 7.361522 6.571592 5.161775 3.985772 12 O 6.898235 5.502283 4.852152 3.458182 2.349274 13 O 2.673237 2.271892 1.211860 2.349292 3.458302 14 H 1.089610 2.021990 3.227558 4.324355 5.402588 15 H 1.092819 2.090213 2.645330 3.984086 5.158011 16 H 1.092857 2.089854 2.649871 3.986223 5.161976 6 7 8 9 10 6 C 0.000000 7 O 1.344076 0.000000 8 C 2.349269 1.441189 0.000000 9 H 3.227568 2.022004 1.089611 0.000000 10 H 2.646022 2.090210 1.092823 1.796613 0.000000 11 H 2.649182 2.089862 1.092853 1.796354 1.781810 12 O 1.211848 2.271900 2.673277 3.730484 2.663657 13 O 4.852503 5.503224 6.899182 7.405411 7.405408 14 H 6.747407 7.370629 8.740511 9.204087 8.881037 15 H 6.590742 7.077223 8.512225 8.882128 8.870569 16 H 6.571413 7.361968 8.754098 9.318105 9.007946 11 12 13 14 15 11 H 0.000000 12 O 2.671378 0.000000 13 O 7.131769 5.571525 0.000000 14 H 9.317356 7.404399 3.730438 0.000000 15 H 9.008265 7.404549 2.662491 1.796632 0.000000 16 H 9.136524 7.130789 2.672453 1.796345 1.781815 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.113078 0.619948 0.388026 2 8 0 -2.679194 0.607051 0.532374 3 6 0 -2.034947 -0.249485 -0.278706 4 6 0 -0.602282 -0.192408 -0.061131 5 6 0 0.602317 -0.192109 0.061338 6 6 0 2.034853 -0.247511 0.280223 7 8 0 2.679556 0.602887 -0.536920 8 6 0 4.113364 0.616827 -0.391920 9 1 0 4.466734 1.351697 -1.114657 10 1 0 4.390541 0.907332 0.624468 11 1 0 4.527202 -0.371023 -0.609218 12 8 0 2.561679 -0.970535 1.097699 13 8 0 -2.562318 -0.978954 -1.090100 14 1 0 -4.465893 1.361484 1.104193 15 1 0 -4.390756 0.901140 -0.630836 16 1 0 -4.526980 -0.365785 0.614639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3508915 0.4467602 0.4458896 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2808450926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.006471 0.000028 -0.000045 Ang= -0.74 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075412675 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0089 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 0.000000376 0.000039377 -0.000031084 2 8 -0.000039225 -0.000028522 0.000074848 3 6 0.000125275 0.000018719 -0.000109004 4 6 -0.000056544 0.000001086 0.000013207 5 6 0.000044229 0.000004217 0.000013131 6 6 -0.000134139 0.000000699 -0.000065074 7 8 0.000058443 0.000014844 0.000057649 8 6 -0.000001786 -0.000041901 -0.000030967 9 1 0.000003800 -0.000004402 0.000004051 10 1 0.000001755 0.000006767 0.000011782 11 1 -0.000004328 0.000003020 0.000006843 12 8 0.000041049 -0.000009750 0.000006328 13 8 -0.000035366 -0.000002269 0.000028065 14 1 -0.000005331 0.000006511 0.000002134 15 1 -0.000003990 -0.000004884 0.000012639 16 1 0.000005781 -0.000003512 0.000005453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134139 RMS 0.000040914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076795 RMS 0.000024302 Search for a local minimum. Step number 9 out of a maximum of 63 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 6 7 8 9 DE= -1.01D-06 DEPred=-8.57D-07 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 2.9813D-01 4.0181D-02 Trust test= 1.18D+00 RLast= 1.34D-02 DXMaxT set to 1.77D-01 ITU= 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00185 0.00518 0.01124 0.01370 0.02338 Eigenvalues --- 0.02453 0.02675 0.04943 0.05169 0.10036 Eigenvalues --- 0.10149 0.10193 0.10609 0.10655 0.10697 Eigenvalues --- 0.15891 0.16000 0.16011 0.16015 0.16048 Eigenvalues --- 0.16422 0.24316 0.24996 0.25015 0.25237 Eigenvalues --- 0.26024 0.27311 0.34479 0.34489 0.34555 Eigenvalues --- 0.34667 0.34730 0.34825 0.36713 0.38534 Eigenvalues --- 0.39202 0.39417 0.55487 0.56795 0.93555 Eigenvalues --- 1.01015 1.05120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.58770798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55226 -0.51884 -0.10516 0.01157 0.01538 RFO-DIIS coefs: 0.04479 Iteration 1 RMS(Cart)= 0.00114207 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72345 0.00004 0.00003 0.00011 0.00014 2.72359 R2 2.05907 0.00001 -0.00002 0.00005 0.00003 2.05910 R3 2.06513 -0.00000 0.00002 -0.00003 -0.00001 2.06512 R4 2.06520 -0.00001 -0.00000 -0.00003 -0.00003 2.06517 R5 2.53995 0.00007 0.00008 0.00009 0.00017 2.54012 R6 2.74051 0.00003 0.00032 -0.00015 0.00017 2.74068 R7 2.29008 -0.00004 -0.00003 -0.00006 -0.00010 2.28999 R8 2.28810 0.00003 0.00002 0.00002 0.00004 2.28813 R9 2.74052 0.00004 0.00028 -0.00013 0.00015 2.74067 R10 2.53994 0.00008 0.00011 0.00007 0.00018 2.54011 R11 2.29006 -0.00003 -0.00001 -0.00006 -0.00007 2.28999 R12 2.72345 0.00004 0.00007 0.00007 0.00013 2.72359 R13 2.05907 0.00001 -0.00001 0.00004 0.00003 2.05910 R14 2.06514 -0.00000 0.00002 -0.00002 -0.00000 2.06513 R15 2.06519 -0.00001 -0.00001 -0.00003 -0.00004 2.06516 A1 1.83632 0.00001 -0.00011 0.00016 0.00004 1.83637 A2 1.92675 -0.00001 0.00006 -0.00016 -0.00010 1.92665 A3 1.92620 0.00000 -0.00001 0.00004 0.00004 1.92624 A4 1.93414 -0.00000 -0.00002 -0.00005 -0.00007 1.93407 A5 1.93362 -0.00000 -0.00011 0.00010 -0.00002 1.93361 A6 1.90623 0.00001 0.00017 -0.00007 0.00010 1.90633 A7 2.00662 -0.00001 -0.00025 0.00019 -0.00006 2.00655 A8 1.93682 -0.00005 -0.00014 -0.00012 -0.00027 1.93655 A9 2.18835 0.00001 -0.00002 0.00008 0.00006 2.18841 A10 2.15802 0.00004 0.00016 0.00004 0.00021 2.15823 A11 1.93680 -0.00004 -0.00008 -0.00015 -0.00022 1.93657 A12 2.15800 0.00004 0.00010 0.00012 0.00022 2.15822 A13 2.18839 -0.00000 -0.00003 0.00003 0.00001 2.18840 A14 2.00662 -0.00001 -0.00018 0.00009 -0.00009 2.00653 A15 1.83634 0.00000 -0.00009 0.00010 0.00001 1.83636 A16 1.92675 -0.00001 0.00006 -0.00019 -0.00013 1.92662 A17 1.92622 0.00000 -0.00001 0.00007 0.00006 1.92628 A18 1.93410 -0.00000 -0.00005 -0.00003 -0.00008 1.93403 A19 1.93364 0.00000 -0.00009 0.00011 0.00001 1.93366 A20 1.90622 0.00001 0.00017 -0.00005 0.00011 1.90633 A21 3.20421 0.00001 0.00074 -0.00038 0.00036 3.20457 A22 3.20445 -0.00001 -0.00052 0.00019 -0.00034 3.20411 A23 3.15466 0.00002 -0.00165 0.00094 -0.00071 3.15395 A24 3.12736 -0.00001 -0.00065 0.00039 -0.00026 3.12710 D1 -3.13595 -0.00001 -0.00174 -0.00065 -0.00239 -3.13834 D2 -1.04841 -0.00002 -0.00179 -0.00070 -0.00250 -1.05091 D3 1.06060 -0.00001 -0.00154 -0.00088 -0.00241 1.05819 D4 -3.14092 0.00001 0.00027 0.00012 0.00038 -3.14053 D5 0.00165 -0.00000 0.00033 -0.00004 0.00029 0.00195 D6 -1.61743 -0.00001 0.00126 -0.00030 0.00097 -1.61647 D7 1.54095 0.00001 0.00171 -0.00032 0.00139 1.54233 D8 1.54183 -0.00001 0.00155 -0.00043 0.00112 1.54295 D9 -1.58297 0.00002 0.00200 -0.00045 0.00154 -1.58143 D10 -3.14081 0.00001 -0.00001 0.00014 0.00014 -3.14067 D11 0.00216 -0.00002 -0.00043 0.00014 -0.00030 0.00186 D12 -3.13761 -0.00000 -0.00164 -0.00025 -0.00189 -3.13950 D13 -1.05011 -0.00001 -0.00171 -0.00033 -0.00204 -1.05216 D14 1.05889 -0.00001 -0.00147 -0.00047 -0.00195 1.05695 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003432 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-1.282739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006892 -0.005104 0.000102 2 8 0 -0.175955 -1.436353 -0.013388 3 6 0 0.627949 -2.094613 -0.866171 4 6 0 0.384794 -3.523292 -0.810196 5 6 0 0.241110 -4.725565 -0.811077 6 6 0 -0.002519 -6.154131 -0.867772 7 8 0 0.798410 -6.812757 -0.012483 8 6 0 0.628491 -8.243906 0.000600 9 1 0 1.342040 -8.609874 0.738300 10 1 0 -0.393696 -8.503307 0.287134 11 1 0 0.842466 -8.661377 -0.986425 12 8 0 -0.824478 -6.666883 -1.595753 13 8 0 1.451904 -1.581492 -1.591628 14 1 0 -0.722045 0.360416 0.736470 15 1 0 1.014607 0.254910 0.288502 16 1 0 -0.219322 0.412273 -0.987302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441263 0.000000 3 C 2.349362 1.344175 0.000000 4 C 3.631480 2.303184 1.450304 0.000000 5 C 4.796067 3.410155 2.659809 1.210828 0.000000 6 C 6.209972 4.797653 4.108184 2.659819 1.450300 7 O 6.855130 5.463983 4.797783 3.409986 2.303196 8 C 8.263266 6.854933 6.210080 4.795934 3.631475 9 H 8.741087 7.370803 6.747805 5.402543 4.324404 10 H 8.511842 7.076691 6.591299 5.158559 3.985020 11 H 8.753611 7.361043 6.571367 5.161438 3.985348 12 O 6.898877 5.502990 4.852575 3.458555 2.349449 13 O 2.673329 2.271966 1.211810 2.349457 3.458392 14 H 1.089627 2.022098 3.227710 4.324402 5.402755 15 H 1.092813 2.090202 2.646324 3.984797 5.158730 16 H 1.092839 2.089931 2.648966 3.985599 5.161437 6 7 8 9 10 6 C 0.000000 7 O 1.344171 0.000000 8 C 2.349342 1.441260 0.000000 9 H 3.227690 2.022087 1.089626 0.000000 10 H 2.646782 2.090178 1.092821 1.796577 0.000000 11 H 2.648464 2.089952 1.092833 1.796358 1.781863 12 O 1.211812 2.271957 2.673287 3.730525 2.665200 13 O 4.852663 5.503353 6.899346 7.405322 7.405911 14 H 6.747639 7.370694 8.740699 9.204702 8.881176 15 H 6.591458 7.077376 8.512453 8.882225 8.870720 16 H 6.571069 7.361190 8.753524 9.317440 9.007894 11 12 13 14 15 11 H 0.000000 12 O 2.669830 0.000000 13 O 7.131793 5.571637 0.000000 14 H 9.317125 7.404910 3.730563 0.000000 15 H 9.008621 7.405665 2.664298 1.796599 0.000000 16 H 9.135564 7.130980 2.670825 1.796332 1.781858 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.113139 0.619516 0.388903 2 8 0 -2.679140 0.606753 0.532860 3 6 0 -2.035003 -0.249170 -0.279107 4 6 0 -0.602282 -0.192176 -0.061298 5 6 0 0.602329 -0.192440 0.061255 6 6 0 2.034959 -0.248114 0.279983 7 8 0 2.679325 0.604034 -0.535756 8 6 0 4.113236 0.617847 -0.391047 9 1 0 4.466536 1.352739 -1.113818 10 1 0 4.390513 0.908425 0.625289 11 1 0 4.526995 -0.369997 -0.608422 12 8 0 2.562146 -0.972823 1.095679 13 8 0 -2.562433 -0.977896 -1.091054 14 1 0 -4.466127 1.358687 1.107453 15 1 0 -4.391081 0.903870 -0.629002 16 1 0 -4.526613 -0.367059 0.612525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3501498 0.4467701 0.4458542 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2693770477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000752 -0.000012 -0.000008 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075412853 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0089 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 -0.000015629 0.000003203 -0.000015087 2 8 -0.000003139 0.000005522 0.000024512 3 6 0.000021144 -0.000022602 -0.000012881 4 6 -0.000027021 0.000000195 -0.000029511 5 6 0.000018342 -0.000000562 0.000028634 6 6 -0.000015871 0.000024141 -0.000031402 7 8 0.000007872 -0.000004145 0.000022246 8 6 0.000012642 -0.000003903 -0.000009350 9 1 -0.000002379 0.000004931 0.000000376 10 1 -0.000003576 -0.000002910 0.000003458 11 1 -0.000007449 0.000003021 0.000000235 12 8 0.000003650 -0.000005696 0.000006088 13 8 -0.000005482 0.000005974 0.000005539 14 1 0.000002908 -0.000006364 0.000000681 15 1 0.000004186 0.000002163 0.000006654 16 1 0.000009803 -0.000002967 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031402 RMS 0.000013063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024099 RMS 0.000007826 Search for a local minimum. Step number 10 out of a maximum of 63 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 6 7 8 9 10 DE= -1.77D-07 DEPred=-1.28D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.11D-03 DXMaxT set to 1.77D-01 ITU= 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00181 0.00400 0.01114 0.01373 0.02138 Eigenvalues --- 0.02455 0.02558 0.04901 0.05639 0.10078 Eigenvalues --- 0.10174 0.10206 0.10432 0.10653 0.10733 Eigenvalues --- 0.15896 0.16000 0.16011 0.16026 0.16052 Eigenvalues --- 0.16675 0.23457 0.25012 0.25024 0.25141 Eigenvalues --- 0.26079 0.27386 0.34462 0.34488 0.34667 Eigenvalues --- 0.34710 0.34789 0.34829 0.38477 0.38981 Eigenvalues --- 0.39224 0.39770 0.54353 0.56795 0.94014 Eigenvalues --- 1.01476 1.05122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.73132370D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.21632 -1.47665 0.22008 0.04441 -0.00416 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110696 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72359 -0.00000 0.00016 -0.00014 0.00001 2.72361 R2 2.05910 -0.00000 0.00004 -0.00005 -0.00001 2.05908 R3 2.06512 0.00001 -0.00002 0.00005 0.00003 2.06515 R4 2.06517 -0.00000 -0.00004 0.00001 -0.00002 2.06514 R5 2.54012 0.00001 0.00020 -0.00011 0.00008 2.54021 R6 2.74068 -0.00001 0.00009 -0.00010 -0.00000 2.74067 R7 2.28999 -0.00000 -0.00009 0.00005 -0.00004 2.28995 R8 2.28813 -0.00002 0.00005 -0.00008 -0.00003 2.28810 R9 2.74067 -0.00001 0.00009 -0.00010 -0.00001 2.74066 R10 2.54011 0.00002 0.00019 -0.00009 0.00010 2.54022 R11 2.28999 -0.00000 -0.00007 0.00004 -0.00003 2.28996 R12 2.72359 -0.00000 0.00014 -0.00011 0.00003 2.72362 R13 2.05910 -0.00000 0.00004 -0.00005 -0.00001 2.05909 R14 2.06513 0.00000 -0.00001 0.00003 0.00002 2.06515 R15 2.06516 -0.00000 -0.00004 0.00002 -0.00002 2.06513 A1 1.83637 -0.00001 0.00009 -0.00017 -0.00008 1.83629 A2 1.92665 0.00000 -0.00012 0.00008 -0.00004 1.92662 A3 1.92624 0.00000 0.00003 0.00000 0.00004 1.92628 A4 1.93407 -0.00000 -0.00007 0.00002 -0.00005 1.93402 A5 1.93361 0.00001 0.00002 0.00009 0.00011 1.93371 A6 1.90633 -0.00000 0.00005 -0.00003 0.00002 1.90635 A7 2.00655 -0.00001 0.00000 -0.00010 -0.00010 2.00645 A8 1.93655 -0.00001 -0.00027 0.00014 -0.00013 1.93642 A9 2.18841 -0.00001 0.00006 -0.00008 -0.00002 2.18839 A10 2.15823 0.00001 0.00021 -0.00006 0.00015 2.15837 A11 1.93657 -0.00001 -0.00026 0.00012 -0.00014 1.93643 A12 2.15822 0.00002 0.00027 -0.00012 0.00015 2.15836 A13 2.18840 -0.00000 -0.00000 -0.00000 -0.00001 2.18839 A14 2.00653 -0.00001 -0.00006 -0.00001 -0.00006 2.00647 A15 1.83636 -0.00001 0.00004 -0.00009 -0.00005 1.83630 A16 1.92662 0.00000 -0.00015 0.00014 -0.00002 1.92660 A17 1.92628 -0.00000 0.00006 -0.00005 0.00001 1.92629 A18 1.93403 -0.00000 -0.00006 0.00002 -0.00004 1.93398 A19 1.93366 0.00001 0.00004 0.00005 0.00009 1.93374 A20 1.90633 -0.00000 0.00007 -0.00006 0.00001 1.90635 A21 3.20457 -0.00001 -0.00001 -0.00009 -0.00011 3.20446 A22 3.20411 0.00000 0.00003 0.00005 0.00008 3.20419 A23 3.15395 0.00002 0.00069 0.00002 0.00071 3.15466 A24 3.12710 0.00000 -0.00013 0.00035 0.00022 3.12732 D1 -3.13834 -0.00000 -0.00175 -0.00013 -0.00188 -3.14022 D2 -1.05091 -0.00001 -0.00185 -0.00016 -0.00201 -1.05292 D3 1.05819 -0.00001 -0.00184 -0.00014 -0.00199 1.05620 D4 -3.14053 0.00000 0.00028 -0.00019 0.00009 -3.14045 D5 0.00195 -0.00000 0.00006 0.00003 0.00009 0.00203 D6 -1.61647 0.00000 0.00013 0.00007 0.00020 -1.61627 D7 1.54233 -0.00000 0.00043 -0.00018 0.00025 1.54259 D8 1.54295 -0.00000 0.00007 -0.00013 -0.00006 1.54289 D9 -1.58143 -0.00000 0.00037 -0.00037 -0.00000 -1.58143 D10 -3.14067 0.00000 0.00012 -0.00002 0.00011 -3.14056 D11 0.00186 0.00000 -0.00028 0.00033 0.00005 0.00191 D12 -3.13950 -0.00000 -0.00117 -0.00010 -0.00126 -3.14077 D13 -1.05216 -0.00001 -0.00130 -0.00005 -0.00136 -1.05351 D14 1.05695 -0.00001 -0.00127 -0.00007 -0.00134 1.05560 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-3.270805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006746 -0.005288 0.000268 2 8 0 -0.175954 -1.436526 -0.013419 3 6 0 0.627857 -2.094646 -0.866468 4 6 0 0.384449 -3.523289 -0.810729 5 6 0 0.240809 -4.725551 -0.811360 6 6 0 -0.002774 -6.154123 -0.867905 7 8 0 0.798320 -6.812503 -0.012496 8 6 0 0.628622 -8.243693 0.000713 9 1 0 1.343160 -8.609545 0.737506 10 1 0 -0.393158 -8.503244 0.288604 11 1 0 0.841339 -8.661073 -0.986608 12 8 0 -0.824654 -6.667135 -1.595766 13 8 0 1.451783 -1.581388 -1.591828 14 1 0 -0.723161 0.360287 0.735372 15 1 0 1.014265 0.254591 0.290567 16 1 0 -0.217292 0.412066 -0.987536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441271 0.000000 3 C 2.349334 1.344220 0.000000 4 C 3.631402 2.303114 1.450301 0.000000 5 C 4.795926 3.409998 2.659794 1.210813 0.000000 6 C 6.209824 4.797485 4.108169 2.659794 1.450293 7 O 6.854668 5.463546 4.797551 3.409896 2.303122 8 C 8.262870 6.854565 6.209894 4.795860 3.631417 9 H 8.740652 7.370468 6.747466 5.402422 4.324300 10 H 8.511622 7.076504 6.591418 5.158795 3.985323 11 H 8.753045 7.360439 6.570995 5.161057 3.984932 12 O 6.899022 5.503081 4.852764 3.458610 2.349522 13 O 2.673231 2.271978 1.211790 2.349531 3.458518 14 H 1.089621 2.022044 3.227667 4.324279 5.402533 15 H 1.092828 2.090192 2.647065 3.985209 5.158904 16 H 1.092827 2.089954 2.648120 3.985018 5.161008 6 7 8 9 10 6 C 0.000000 7 O 1.344224 0.000000 8 C 2.349353 1.441276 0.000000 9 H 3.227689 2.022057 1.089622 0.000000 10 H 2.647316 2.090188 1.092832 1.796556 0.000000 11 H 2.647908 2.089966 1.092821 1.796398 1.781870 12 O 1.211795 2.271985 2.673255 3.730486 2.666147 13 O 4.852804 5.503260 6.899282 7.404903 7.406209 14 H 6.747370 7.370422 8.740453 9.204758 8.880917 15 H 6.591513 7.076884 8.511966 8.881488 8.870204 16 H 6.570782 7.360473 8.752964 9.316665 9.007898 11 12 13 14 15 11 H 0.000000 12 O 2.668782 0.000000 13 O 7.131681 5.571983 0.000000 14 H 9.316535 7.404672 3.730461 0.000000 15 H 9.008337 7.406089 2.665642 1.796572 0.000000 16 H 9.134690 7.131193 2.669239 1.796384 1.781875 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.112952 0.619255 0.389615 2 8 0 -2.678959 0.606088 0.533669 3 6 0 -2.034983 -0.248980 -0.279399 4 6 0 -0.602287 -0.192530 -0.061290 5 6 0 0.602314 -0.192721 0.061193 6 6 0 2.034954 -0.248555 0.279766 7 8 0 2.679058 0.604836 -0.534969 8 6 0 4.113009 0.618567 -0.390495 9 1 0 4.466164 1.353546 -1.113240 10 1 0 4.390453 0.909094 0.625823 11 1 0 4.526689 -0.369271 -0.607985 12 8 0 2.562413 -0.974274 1.094363 13 8 0 -2.562571 -0.976482 -1.092311 14 1 0 -4.465953 1.356172 1.110460 15 1 0 -4.390772 0.906918 -0.627409 16 1 0 -4.526436 -0.368031 0.609998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3494987 0.4467937 0.4458712 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2714136745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000649 -0.000011 -0.000002 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075412918 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0089 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 -0.000015326 -0.000005914 0.000001052 2 8 0.000018813 0.000007689 -0.000006983 3 6 -0.000024455 -0.000020786 0.000025542 4 6 -0.000002669 0.000023507 -0.000025465 5 6 -0.000001139 -0.000020908 0.000009013 6 6 0.000027271 0.000010257 0.000009724 7 8 -0.000019355 -0.000007204 -0.000006395 8 6 0.000010504 0.000009478 0.000002421 9 1 -0.000000593 -0.000002419 -0.000000179 10 1 -0.000000721 -0.000001220 -0.000000369 11 1 -0.000003446 -0.000001650 -0.000000834 12 8 -0.000007754 -0.000001545 -0.000001782 13 8 0.000010650 0.000003624 -0.000008691 14 1 0.000001420 0.000004179 0.000000915 15 1 0.000000976 0.000001996 0.000001229 16 1 0.000005823 0.000000914 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027271 RMS 0.000011286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015360 RMS 0.000006058 Search for a local minimum. Step number 11 out of a maximum of 63 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 6 7 8 9 10 11 DE= -6.50D-08 DEPred=-3.27D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 4.20D-03 DXMaxT set to 1.77D-01 ITU= 0 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00178 0.00293 0.01068 0.01380 0.01568 Eigenvalues --- 0.02462 0.02481 0.04902 0.05394 0.10100 Eigenvalues --- 0.10175 0.10202 0.10423 0.10646 0.10724 Eigenvalues --- 0.15970 0.16000 0.16011 0.16048 0.16100 Eigenvalues --- 0.16672 0.24957 0.25002 0.25155 0.25845 Eigenvalues --- 0.26902 0.29093 0.34456 0.34496 0.34668 Eigenvalues --- 0.34721 0.34726 0.34827 0.38531 0.39125 Eigenvalues --- 0.39344 0.39868 0.56176 0.56904 0.94878 Eigenvalues --- 1.02409 1.05182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.62863311D-08. 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: 1.77247 -0.94701 0.17454 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066910 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72361 0.00000 -0.00001 0.00002 0.00001 2.72362 R2 2.05908 0.00000 -0.00001 0.00002 0.00000 2.05909 R3 2.06515 0.00000 0.00002 -0.00001 0.00001 2.06516 R4 2.06514 -0.00000 -0.00001 -0.00000 -0.00001 2.06513 R5 2.54021 -0.00000 0.00003 -0.00001 0.00002 2.54023 R6 2.74067 -0.00001 -0.00003 0.00001 -0.00002 2.74065 R7 2.28995 0.00001 -0.00001 0.00002 0.00001 2.28996 R8 2.28810 0.00001 -0.00003 0.00005 0.00002 2.28812 R9 2.74066 -0.00001 -0.00004 0.00002 -0.00001 2.74064 R10 2.54022 -0.00001 0.00005 -0.00003 0.00002 2.54023 R11 2.28996 0.00001 -0.00001 0.00001 -0.00000 2.28996 R12 2.72362 -0.00000 -0.00000 -0.00000 -0.00000 2.72362 R13 2.05909 0.00000 -0.00001 0.00001 0.00000 2.05909 R14 2.06515 0.00000 0.00002 -0.00001 0.00001 2.06516 R15 2.06513 0.00000 -0.00001 0.00001 -0.00000 2.06513 A1 1.83629 0.00001 -0.00007 0.00011 0.00005 1.83634 A2 1.92662 -0.00000 -0.00001 -0.00001 -0.00003 1.92659 A3 1.92628 0.00000 0.00002 0.00001 0.00003 1.92631 A4 1.93402 -0.00000 -0.00003 -0.00002 -0.00005 1.93396 A5 1.93371 0.00000 0.00009 -0.00004 0.00004 1.93376 A6 1.90635 -0.00000 0.00000 -0.00004 -0.00004 1.90631 A7 2.00645 0.00002 -0.00006 0.00011 0.00005 2.00651 A8 1.93642 0.00001 -0.00005 0.00008 0.00002 1.93644 A9 2.18839 -0.00000 -0.00002 -0.00000 -0.00003 2.18836 A10 2.15837 -0.00001 0.00008 -0.00007 0.00000 2.15838 A11 1.93643 0.00001 -0.00007 0.00009 0.00002 1.93645 A12 2.15836 -0.00001 0.00008 -0.00006 0.00001 2.15838 A13 2.18839 -0.00000 -0.00001 -0.00002 -0.00003 2.18836 A14 2.00647 0.00001 -0.00003 0.00006 0.00003 2.00650 A15 1.83630 0.00000 -0.00004 0.00007 0.00003 1.83633 A16 1.92660 -0.00000 0.00001 -0.00002 -0.00002 1.92658 A17 1.92629 0.00000 -0.00000 0.00002 0.00002 1.92632 A18 1.93398 -0.00000 -0.00002 -0.00001 -0.00003 1.93395 A19 1.93374 -0.00000 0.00007 -0.00004 0.00003 1.93377 A20 1.90635 -0.00000 -0.00001 -0.00002 -0.00003 1.90632 A21 3.20446 -0.00000 -0.00014 0.00007 -0.00007 3.20439 A22 3.20419 0.00000 0.00012 0.00002 0.00014 3.20433 A23 3.15466 0.00001 0.00068 0.00004 0.00071 3.15538 A24 3.12732 0.00000 0.00021 -0.00001 0.00020 3.12753 D1 -3.14022 -0.00000 -0.00104 -0.00002 -0.00105 -3.14127 D2 -1.05292 -0.00000 -0.00112 0.00001 -0.00111 -1.05402 D3 1.05620 -0.00001 -0.00111 -0.00004 -0.00115 1.05505 D4 -3.14045 0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D5 0.00203 -0.00000 0.00002 0.00000 0.00002 0.00205 D6 -1.61627 0.00000 -0.00002 -0.00003 -0.00005 -1.61632 D7 1.54259 -0.00000 -0.00005 0.00000 -0.00005 1.54254 D8 1.54289 0.00000 -0.00024 -0.00004 -0.00028 1.54261 D9 -1.58143 -0.00000 -0.00027 -0.00001 -0.00028 -1.58171 D10 -3.14056 -0.00000 0.00006 0.00003 0.00008 -3.14048 D11 0.00191 0.00000 0.00009 0.00002 0.00011 0.00202 D12 -3.14077 -0.00000 -0.00065 -0.00000 -0.00065 -3.14141 D13 -1.05351 -0.00000 -0.00069 0.00002 -0.00067 -1.05418 D14 1.05560 -0.00000 -0.00070 -0.00001 -0.00071 1.05490 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002493 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-1.267125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006671 -0.005280 0.000337 2 8 0 -0.176039 -1.436504 -0.013543 3 6 0 0.627726 -2.094669 -0.866619 4 6 0 0.384131 -3.523275 -0.811048 5 6 0 0.240598 -4.725559 -0.811416 6 6 0 -0.002914 -6.154140 -0.867866 7 8 0 0.798294 -6.812458 -0.012504 8 6 0 0.628760 -8.243666 0.000726 9 1 0 1.343842 -8.609521 0.736988 10 1 0 -0.392793 -8.503332 0.289340 11 1 0 0.840768 -8.660970 -0.986778 12 8 0 -0.824850 -6.667244 -1.595597 13 8 0 1.451773 -1.581436 -1.591865 14 1 0 -0.723837 0.360427 0.734644 15 1 0 1.014049 0.254448 0.291818 16 1 0 -0.215973 0.412123 -0.987703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441277 0.000000 3 C 2.349387 1.344232 0.000000 4 C 3.631440 2.303132 1.450290 0.000000 5 C 4.795948 3.409995 2.659792 1.210821 0.000000 6 C 6.209853 4.797492 4.108164 2.659790 1.450286 7 O 6.854619 5.463534 4.797513 3.409975 2.303135 8 C 8.262855 6.854587 6.209867 4.795927 3.631435 9 H 8.740681 7.370584 6.747420 5.402533 4.324334 10 H 8.511727 7.076636 6.591560 5.159015 3.985526 11 H 8.752914 7.360298 6.570854 5.160940 3.984773 12 O 6.899144 5.503135 4.852816 3.458568 2.349524 13 O 2.673281 2.271976 1.211793 2.349526 3.458548 14 H 1.089622 2.022085 3.227734 4.324338 5.402563 15 H 1.092836 2.090185 2.647560 3.985512 5.159052 16 H 1.092820 2.089977 2.647735 3.984807 5.160941 6 7 8 9 10 6 C 0.000000 7 O 1.344233 0.000000 8 C 2.349379 1.441275 0.000000 9 H 3.227725 2.022078 1.089622 0.000000 10 H 2.647609 2.090180 1.092838 1.796542 0.000000 11 H 2.647666 2.089979 1.092819 1.796413 1.781852 12 O 1.211795 2.271975 2.673263 3.730499 2.666624 13 O 4.852825 5.503182 6.899204 7.404674 7.406349 14 H 6.747397 7.370576 8.740628 9.205177 8.881110 15 H 6.591592 7.076745 8.511823 8.881266 8.870058 16 H 6.570812 7.360321 8.752900 9.316525 9.008188 11 12 13 14 15 11 H 0.000000 12 O 2.668312 0.000000 13 O 7.131568 5.572116 0.000000 14 H 9.316485 7.404620 3.730516 0.000000 15 H 9.008302 7.406329 2.666521 1.796546 0.000000 16 H 9.134425 7.131459 2.668457 1.796406 1.781850 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.112964 0.619109 0.389928 2 8 0 -2.678982 0.605632 0.534129 3 6 0 -2.034970 -0.248881 -0.279513 4 6 0 -0.602307 -0.192772 -0.061178 5 6 0 0.602314 -0.192799 0.061193 6 6 0 2.034962 -0.248711 0.279652 7 8 0 2.679008 0.605217 -0.534580 8 6 0 4.112975 0.618849 -0.390262 9 1 0 4.466130 1.353817 -1.113020 10 1 0 4.390536 0.909360 0.626033 11 1 0 4.526581 -0.369017 -0.607758 12 8 0 2.562508 -0.974894 1.093776 13 8 0 -2.562544 -0.975675 -1.093072 14 1 0 -4.466075 1.354712 1.112061 15 1 0 -4.390628 0.908694 -0.626602 16 1 0 -4.526528 -0.368570 0.608355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3493078 0.4467901 0.4458717 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2697251752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000330 -0.000001 -0.000002 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075412935 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0089 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 -0.000000889 -0.000009518 -0.000001476 2 8 0.000011517 0.000002869 -0.000007846 3 6 -0.000024207 0.000004026 0.000023572 4 6 0.000000680 0.000002535 -0.000008657 5 6 -0.000001508 -0.000001079 -0.000000836 6 6 0.000024516 -0.000006642 0.000019451 7 8 -0.000012301 -0.000000960 -0.000008874 8 6 0.000000211 0.000009262 0.000000706 9 1 0.000000522 0.000000656 -0.000000483 10 1 -0.000000182 -0.000000224 -0.000000324 11 1 -0.000000043 -0.000000757 -0.000000734 12 8 -0.000008656 0.000002104 -0.000006284 13 8 0.000009176 -0.000000797 -0.000007741 14 1 -0.000000183 -0.000001784 -0.000000188 15 1 0.000000813 -0.000000082 0.000000490 16 1 0.000000536 0.000000390 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024516 RMS 0.000008103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016977 RMS 0.000005059 Search for a local minimum. Step number 12 out of a maximum of 63 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 6 7 8 9 10 11 12 DE= -1.77D-08 DEPred=-1.27D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.41D-03 DXMaxT set to 1.77D-01 ITU= 0 0 0 1 1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00175 0.00260 0.01038 0.01375 0.01463 Eigenvalues --- 0.02460 0.02464 0.04900 0.05193 0.10075 Eigenvalues --- 0.10156 0.10188 0.10460 0.10623 0.10673 Eigenvalues --- 0.15906 0.16000 0.16011 0.16048 0.16126 Eigenvalues --- 0.16825 0.24910 0.25017 0.25256 0.25905 Eigenvalues --- 0.26366 0.28454 0.34465 0.34490 0.34657 Eigenvalues --- 0.34683 0.34736 0.34826 0.37792 0.38558 Eigenvalues --- 0.39229 0.40356 0.56771 0.58016 0.94584 Eigenvalues --- 1.02758 1.05155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.02027128D-09. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.25806 -0.25806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018836 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72362 -0.00001 0.00000 -0.00003 -0.00003 2.72359 R2 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R3 2.06516 0.00000 0.00000 0.00000 0.00001 2.06517 R4 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R5 2.54023 -0.00002 0.00001 -0.00003 -0.00003 2.54020 R6 2.74065 -0.00001 -0.00001 -0.00002 -0.00002 2.74063 R7 2.28996 0.00001 0.00000 0.00001 0.00001 2.28997 R8 2.28812 -0.00000 0.00000 -0.00000 -0.00000 2.28812 R9 2.74064 -0.00000 -0.00000 -0.00001 -0.00002 2.74063 R10 2.54023 -0.00002 0.00000 -0.00003 -0.00003 2.54020 R11 2.28996 0.00001 -0.00000 0.00001 0.00001 2.28997 R12 2.72362 -0.00001 -0.00000 -0.00002 -0.00002 2.72359 R13 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R14 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R15 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 A1 1.83634 -0.00000 0.00001 -0.00003 -0.00002 1.83632 A2 1.92659 -0.00000 -0.00001 0.00000 -0.00000 1.92659 A3 1.92631 0.00000 0.00001 0.00000 0.00001 1.92632 A4 1.93396 0.00000 -0.00001 0.00001 -0.00001 1.93396 A5 1.93376 0.00000 0.00001 0.00001 0.00002 1.93377 A6 1.90631 0.00000 -0.00001 0.00001 -0.00000 1.90631 A7 2.00651 -0.00000 0.00001 -0.00002 -0.00001 2.00650 A8 1.93644 0.00001 0.00001 0.00002 0.00003 1.93647 A9 2.18836 0.00000 -0.00001 0.00001 0.00001 2.18837 A10 2.15838 -0.00001 0.00000 -0.00004 -0.00003 2.15835 A11 1.93645 0.00001 0.00000 0.00002 0.00002 1.93647 A12 2.15838 -0.00001 0.00000 -0.00004 -0.00003 2.15835 A13 2.18836 0.00000 -0.00001 0.00002 0.00001 2.18837 A14 2.00650 0.00000 0.00001 -0.00000 0.00000 2.00650 A15 1.83633 -0.00000 0.00001 -0.00002 -0.00001 1.83632 A16 1.92658 0.00000 -0.00000 0.00001 0.00000 1.92658 A17 1.92632 0.00000 0.00001 0.00000 0.00001 1.92632 A18 1.93395 0.00000 -0.00001 0.00001 0.00000 1.93395 A19 1.93377 -0.00000 0.00001 -0.00000 0.00000 1.93378 A20 1.90632 -0.00000 -0.00001 0.00000 -0.00001 1.90631 A21 3.20439 0.00000 -0.00002 0.00000 -0.00002 3.20438 A22 3.20433 0.00000 0.00004 0.00003 0.00006 3.20439 A23 3.15538 0.00000 0.00018 0.00010 0.00029 3.15567 A24 3.12753 0.00000 0.00005 -0.00002 0.00003 3.12756 D1 -3.14127 -0.00000 -0.00027 0.00002 -0.00026 -3.14153 D2 -1.05402 -0.00000 -0.00029 0.00001 -0.00027 -1.05430 D3 1.05505 -0.00000 -0.00030 0.00002 -0.00027 1.05478 D4 -3.14045 -0.00000 -0.00000 -0.00002 -0.00002 -3.14047 D5 0.00205 0.00000 0.00001 -0.00000 0.00000 0.00205 D6 -1.61632 0.00000 -0.00001 -0.00004 -0.00005 -1.61637 D7 1.54254 -0.00000 -0.00001 -0.00006 -0.00007 1.54247 D8 1.54261 0.00000 -0.00007 -0.00008 -0.00015 1.54246 D9 -1.58171 -0.00000 -0.00007 -0.00010 -0.00017 -1.58188 D10 -3.14048 -0.00000 0.00002 -0.00000 0.00002 -3.14046 D11 0.00202 0.00000 0.00003 0.00001 0.00004 0.00206 D12 -3.14141 -0.00000 -0.00017 0.00003 -0.00014 -3.14155 D13 -1.05418 -0.00000 -0.00017 0.00003 -0.00014 -1.05432 D14 1.05490 0.00000 -0.00018 0.00004 -0.00014 1.05475 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.540391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4413 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3442 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4503 -DE/DX = 0.0 ! ! R7 R(3,13) 1.2118 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2108 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4503 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3442 -DE/DX = 0.0 ! ! R11 R(6,12) 1.2118 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4413 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0928 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.2145 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.3854 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.3695 -DE/DX = 0.0 ! ! A4 A(14,1,15) 110.8078 -DE/DX = 0.0 ! ! A5 A(14,1,16) 110.7961 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.2237 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9643 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.95 -DE/DX = 0.0 ! ! A9 A(2,3,13) 125.3839 -DE/DX = 0.0 ! ! A10 A(4,3,13) 123.666 -DE/DX = 0.0 ! ! A11 A(5,6,7) 110.9504 -DE/DX = 0.0 ! ! A12 A(5,6,12) 123.666 -DE/DX = 0.0 ! ! A13 A(7,6,12) 125.3836 -DE/DX = 0.0 ! ! A14 A(6,7,8) 114.9637 -DE/DX = 0.0 ! ! A15 A(7,8,9) 105.214 -DE/DX = 0.0 ! ! A16 A(7,8,10) 110.385 -DE/DX = 0.0 ! ! A17 A(7,8,11) 110.3698 -DE/DX = 0.0 ! ! A18 A(9,8,10) 110.8074 -DE/DX = 0.0 ! ! A19 A(9,8,11) 110.7969 -DE/DX = 0.0 ! ! A20 A(10,8,11) 109.2238 -DE/DX = 0.0 ! ! A21 L(3,4,5,14,-1) 183.5981 -DE/DX = 0.0 ! ! A22 L(4,5,6,9,-1) 183.5946 -DE/DX = 0.0 ! ! A23 L(3,4,5,14,-2) 180.7899 -DE/DX = 0.0 ! ! A24 L(4,5,6,9,-2) 179.1942 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.9817 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -60.3911 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.45 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9345 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) 0.1176 -DE/DX = 0.0 ! ! D6 D(2,3,6,7) -92.6084 -DE/DX = 0.0 ! ! D7 D(2,3,6,12) 88.3811 -DE/DX = 0.0 ! ! D8 D(13,3,6,7) 88.3852 -DE/DX = 0.0 ! ! D9 D(13,3,6,12) -90.6253 -DE/DX = 0.0 ! ! D10 D(5,6,7,8) -179.9362 -DE/DX = 0.0 ! ! D11 D(12,6,7,8) 0.1158 -DE/DX = 0.0 ! ! D12 D(6,7,8,9) -179.9897 -DE/DX = 0.0 ! ! D13 D(6,7,8,10) -60.4001 -DE/DX = 0.0 ! ! D14 D(6,7,8,11) 60.4412 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006671 -0.005280 0.000337 2 8 0 -0.176039 -1.436504 -0.013543 3 6 0 0.627726 -2.094669 -0.866619 4 6 0 0.384131 -3.523275 -0.811048 5 6 0 0.240598 -4.725559 -0.811416 6 6 0 -0.002914 -6.154140 -0.867866 7 8 0 0.798294 -6.812458 -0.012504 8 6 0 0.628760 -8.243666 0.000726 9 1 0 1.343842 -8.609521 0.736988 10 1 0 -0.392793 -8.503332 0.289340 11 1 0 0.840768 -8.660970 -0.986778 12 8 0 -0.824850 -6.667244 -1.595597 13 8 0 1.451773 -1.581436 -1.591865 14 1 0 -0.723837 0.360427 0.734644 15 1 0 1.014049 0.254448 0.291818 16 1 0 -0.215973 0.412123 -0.987703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441277 0.000000 3 C 2.349387 1.344232 0.000000 4 C 3.631440 2.303132 1.450290 0.000000 5 C 4.795948 3.409995 2.659792 1.210821 0.000000 6 C 6.209853 4.797492 4.108164 2.659790 1.450286 7 O 6.854619 5.463534 4.797513 3.409975 2.303135 8 C 8.262855 6.854587 6.209867 4.795927 3.631435 9 H 8.740681 7.370584 6.747420 5.402533 4.324334 10 H 8.511727 7.076636 6.591560 5.159015 3.985526 11 H 8.752914 7.360298 6.570854 5.160940 3.984773 12 O 6.899144 5.503135 4.852816 3.458568 2.349524 13 O 2.673281 2.271976 1.211793 2.349526 3.458548 14 H 1.089622 2.022085 3.227734 4.324338 5.402563 15 H 1.092836 2.090185 2.647560 3.985512 5.159052 16 H 1.092820 2.089977 2.647735 3.984807 5.160941 6 7 8 9 10 6 C 0.000000 7 O 1.344233 0.000000 8 C 2.349379 1.441275 0.000000 9 H 3.227725 2.022078 1.089622 0.000000 10 H 2.647609 2.090180 1.092838 1.796542 0.000000 11 H 2.647666 2.089979 1.092819 1.796413 1.781852 12 O 1.211795 2.271975 2.673263 3.730499 2.666624 13 O 4.852825 5.503182 6.899204 7.404674 7.406349 14 H 6.747397 7.370576 8.740628 9.205177 8.881110 15 H 6.591592 7.076745 8.511823 8.881266 8.870058 16 H 6.570812 7.360321 8.752900 9.316525 9.008188 11 12 13 14 15 11 H 0.000000 12 O 2.668312 0.000000 13 O 7.131568 5.572116 0.000000 14 H 9.316485 7.404620 3.730516 0.000000 15 H 9.008302 7.406329 2.666521 1.796546 0.000000 16 H 9.134425 7.131459 2.668457 1.796406 1.781850 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.112964 0.619109 0.389928 2 8 0 -2.678982 0.605632 0.534129 3 6 0 -2.034970 -0.248881 -0.279513 4 6 0 -0.602307 -0.192772 -0.061178 5 6 0 0.602314 -0.192799 0.061193 6 6 0 2.034962 -0.248711 0.279652 7 8 0 2.679008 0.605217 -0.534580 8 6 0 4.112975 0.618849 -0.390262 9 1 0 4.466130 1.353817 -1.113020 10 1 0 4.390536 0.909360 0.626033 11 1 0 4.526581 -0.369017 -0.607758 12 8 0 2.562508 -0.974894 1.093776 13 8 0 -2.562544 -0.975675 -1.093072 14 1 0 -4.466075 1.354712 1.112061 15 1 0 -4.390628 0.908694 -0.626602 16 1 0 -4.526528 -0.368570 0.608355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3493078 0.4467901 0.4458717 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21282 -19.21282 -19.15800 -19.15800 -10.35046 Alpha occ. eigenvalues -- -10.35046 -10.25373 -10.25373 -10.23252 -10.23022 Alpha occ. eigenvalues -- -1.12297 -1.12271 -1.03559 -1.03553 -0.81015 Alpha occ. eigenvalues -- -0.76573 -0.73695 -0.66232 -0.61522 -0.56192 Alpha occ. eigenvalues -- -0.55100 -0.49828 -0.49818 -0.48729 -0.48718 Alpha occ. eigenvalues -- -0.44543 -0.44000 -0.41926 -0.41904 -0.37804 Alpha occ. eigenvalues -- -0.37655 -0.32387 -0.32147 -0.31914 -0.31872 Alpha occ. eigenvalues -- -0.29100 -0.28917 Alpha virt. eigenvalues -- -0.05501 -0.05283 0.09068 0.09252 0.10279 Alpha virt. eigenvalues -- 0.10390 0.13095 0.13523 0.14455 0.14745 Alpha virt. eigenvalues -- 0.16437 0.16448 0.20022 0.24685 0.27148 Alpha virt. eigenvalues -- 0.29501 0.39462 0.39845 0.48896 0.49076 Alpha virt. eigenvalues -- 0.49488 0.49514 0.52929 0.52978 0.53808 Alpha virt. eigenvalues -- 0.54745 0.58326 0.58399 0.62495 0.63109 Alpha virt. eigenvalues -- 0.65281 0.66671 0.68109 0.68791 0.77987 Alpha virt. eigenvalues -- 0.78108 0.82353 0.82687 0.84202 0.84522 Alpha virt. eigenvalues -- 0.86070 0.86187 0.88152 0.88934 0.90980 Alpha virt. eigenvalues -- 0.91441 0.93594 0.95353 0.95393 0.96752 Alpha virt. eigenvalues -- 0.99346 1.01107 1.08355 1.08632 1.10378 Alpha virt. eigenvalues -- 1.12429 1.19971 1.21057 1.34886 1.35914 Alpha virt. eigenvalues -- 1.36746 1.37397 1.38989 1.46876 1.48834 Alpha virt. eigenvalues -- 1.49662 1.53299 1.53634 1.55835 1.57293 Alpha virt. eigenvalues -- 1.61149 1.63182 1.69249 1.71833 1.72152 Alpha virt. eigenvalues -- 1.79706 1.83951 1.84532 1.86861 1.88695 Alpha virt. eigenvalues -- 1.89583 1.91094 1.91681 1.97629 1.98079 Alpha virt. eigenvalues -- 2.01551 2.03934 2.04068 2.06595 2.08532 Alpha virt. eigenvalues -- 2.08787 2.18736 2.20420 2.20863 2.25677 Alpha virt. eigenvalues -- 2.29125 2.30154 2.31567 2.38632 2.47767 Alpha virt. eigenvalues -- 2.49279 2.50187 2.63464 2.65054 2.68213 Alpha virt. eigenvalues -- 2.71342 2.79323 2.79470 2.88894 2.94091 Alpha virt. eigenvalues -- 2.98316 3.12014 3.15864 3.16513 3.53223 Alpha virt. eigenvalues -- 3.94364 3.96857 4.02781 4.08628 4.22470 Alpha virt. eigenvalues -- 4.23629 4.30370 4.36869 4.60658 4.94199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896851 0.203548 -0.021619 0.010064 0.000398 0.000003 2 O 0.203548 8.221158 0.294572 -0.104177 -0.012720 -0.000095 3 C -0.021619 0.294572 4.551785 0.312054 -0.154202 0.000130 4 C 0.010064 -0.104177 0.312054 5.376583 0.549272 -0.154215 5 C 0.000398 -0.012720 -0.154202 0.549272 5.376507 0.312059 6 C 0.000003 -0.000095 0.000130 -0.154215 0.312059 4.551805 7 O -0.000000 0.000000 -0.000095 -0.012723 -0.104182 0.294577 8 C 0.000000 -0.000000 0.000003 0.000398 0.010063 -0.021618 9 H 0.000000 0.000000 0.000000 0.000016 0.000092 0.004844 10 H 0.000000 -0.000000 -0.000000 -0.000017 -0.000216 -0.005228 11 H -0.000000 0.000000 -0.000000 -0.000030 -0.000336 -0.005201 12 O -0.000000 0.000000 -0.000101 -0.012363 -0.078830 0.571481 13 O 0.003799 -0.078232 0.571494 -0.078835 -0.012368 -0.000101 14 H 0.377859 -0.031196 0.004844 0.000092 0.000016 0.000000 15 H 0.374538 -0.030031 -0.005229 -0.000216 -0.000017 -0.000000 16 H 0.374994 -0.030037 -0.005200 -0.000335 -0.000030 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000095 0.000003 0.000000 -0.000000 -0.000000 -0.000101 4 C -0.012723 0.000398 0.000016 -0.000017 -0.000030 -0.012363 5 C -0.104182 0.010063 0.000092 -0.000216 -0.000336 -0.078830 6 C 0.294577 -0.021618 0.004844 -0.005228 -0.005201 0.571481 7 O 8.221161 0.203548 -0.031197 -0.030031 -0.030037 -0.078232 8 C 0.203548 4.896852 0.377859 0.374540 0.374992 0.003799 9 H -0.031197 0.377859 0.530817 -0.029974 -0.029823 0.000638 10 H -0.030031 0.374540 -0.029974 0.543226 -0.036000 0.005283 11 H -0.030037 0.374992 -0.029823 -0.036000 0.541845 0.005274 12 O -0.078232 0.003799 0.000638 0.005283 0.005274 8.030310 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 14 15 16 1 C 0.003799 0.377859 0.374538 0.374994 2 O -0.078232 -0.031196 -0.030031 -0.030037 3 C 0.571494 0.004844 -0.005229 -0.005200 4 C -0.078835 0.000092 -0.000216 -0.000335 5 C -0.012368 0.000016 -0.000017 -0.000030 6 C -0.000101 0.000000 -0.000000 -0.000000 7 O 0.000000 0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 -0.000000 13 O 8.030308 0.000638 0.005286 0.005271 14 H 0.000638 0.530816 -0.029972 -0.029825 15 H 0.005286 -0.029972 0.543221 -0.036000 16 H 0.005271 -0.029825 -0.036000 0.541851 Mulliken charges: 1 1 C -0.220434 2 O -0.432791 3 C 0.451563 4 C 0.114433 5 C 0.114492 6 C 0.451558 7 O -0.432788 8 C -0.220435 9 H 0.176727 10 H 0.178417 11 H 0.179316 12 O -0.447260 13 O -0.447259 14 H 0.176728 15 H 0.178421 16 H 0.179313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314027 2 O -0.432791 3 C 0.451563 4 C 0.114433 5 C 0.114492 6 C 0.451558 7 O -0.432788 8 C 0.314025 12 O -0.447260 13 O -0.447259 Electronic spatial extent (au): = 2468.5052 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 2.4753 Z= -0.0008 Tot= 2.4753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3572 YY= -58.2927 ZZ= -59.6463 XY= -0.0031 XZ= -8.3327 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.7416 YY= -7.1940 ZZ= -8.5476 XY= -0.0031 XZ= -8.3327 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 2.6397 ZZZ= -0.0060 XYY= 0.0085 XXY= 35.6338 XXZ= -0.0105 XZZ= -0.0090 YZZ= 5.7314 YYZ= 0.0036 XYZ= 11.1818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2142.4360 YYYY= -187.6692 ZZZZ= -179.1285 XXXY= -0.0403 XXXZ= -107.2966 YYYX= -0.0163 YYYZ= -0.0006 ZZZX= -4.9053 ZZZY= 0.0009 XXYY= -473.6071 XXZZ= -489.1045 YYZZ= -62.0821 XXYZ= -0.0055 YYXZ= -14.5191 ZZXY= 0.0093 N-N= 4.692697251752D+02 E-N=-2.185424709638D+03 KE= 5.283586541254D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C6H6O4\BESSELMAN\26-Apr-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H6O4 dimethyl 2-bu tynedioate C2\\0,1\C,-0.0066707519,-0.0052803337,0.0003368805\O,-0.176 0388563,-1.4365040084,-0.0135430611\C,0.6277263088,-2.0946695,-0.86661 93583\C,0.38413075,-3.5232750508,-0.8110484154\C,0.2405981912,-4.72555 87787,-0.811415792\C,-0.0029140823,-6.1541402696,-0.8678662274\O,0.798 2937385,-6.8124577799,-0.0125035862\C,0.6287597499,-8.2436661851,0.000 7255344\H,1.3438417208,-8.6095212506,0.736988468\H,-0.3927926364,-8.50 33321089,0.289340027\H,0.8407679821,-8.6609696677,-0.9867776923\O,-0.8 248501841,-6.6672439918,-1.5955970973\O,1.4517726434,-1.5814356813,-1. 5918647926\H,-0.7238370414,0.3604273583,0.7346438323\H,1.014049472,0.2 544482193,0.2918179292\H,-0.2159730044,0.4121230288,-0.9877026487\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-533.0754129\RMSD=3.728e-09\RMSF=8. 103e-06\Dipole=-0.0014842,-0.0000575,0.9738714\Quadrupole=-6.5671692,1 1.9157023,-5.3485331,-5.8738253,-0.0022848,-0.0074571\PG=C01 [X(C6H6O4 )]\\@ The archive entry for this job was punched. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 6 minutes 30.2 seconds. Elapsed time: 0 days 0 hours 6 minutes 31.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 06:55:12 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-1704971/134257/Gau-1818663.chk" --------------------------------- C6H6O4 dimethyl 2-butynedioate C2 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0066707519,-0.0052803337,0.0003368805 O,0,-0.1760388563,-1.4365040084,-0.0135430611 C,0,0.6277263088,-2.0946695,-0.8666193583 C,0,0.38413075,-3.5232750508,-0.8110484154 C,0,0.2405981912,-4.7255587787,-0.811415792 C,0,-0.0029140823,-6.1541402696,-0.8678662274 O,0,0.7982937385,-6.8124577799,-0.0125035862 C,0,0.6287597499,-8.2436661851,0.0007255344 H,0,1.3438417208,-8.6095212506,0.736988468 H,0,-0.3927926364,-8.5033321089,0.289340027 H,0,0.8407679821,-8.6609696677,-0.9867776923 O,0,-0.8248501841,-6.6672439918,-1.5955970973 O,0,1.4517726434,-1.5814356813,-1.5918647926 H,0,-0.7238370414,0.3604273583,0.7346438323 H,0,1.014049472,0.2544482193,0.2918179292 H,0,-0.2159730044,0.4121230288,-0.9877026487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4413 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3442 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4503 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.2118 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.2108 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4503 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3442 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.2118 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4413 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0928 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.2145 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.3854 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.3695 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 110.8078 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 110.7961 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.2237 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9643 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.95 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 125.3839 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 123.666 calculate D2E/DX2 analytically ! ! A11 A(5,6,7) 110.9504 calculate D2E/DX2 analytically ! ! A12 A(5,6,12) 123.666 calculate D2E/DX2 analytically ! ! A13 A(7,6,12) 125.3836 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 114.9637 calculate D2E/DX2 analytically ! ! A15 A(7,8,9) 105.214 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 110.385 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 110.3698 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 110.8074 calculate D2E/DX2 analytically ! ! A19 A(9,8,11) 110.7969 calculate D2E/DX2 analytically ! ! A20 A(10,8,11) 109.2238 calculate D2E/DX2 analytically ! ! A21 L(3,4,5,14,-1) 183.5981 calculate D2E/DX2 analytically ! ! A22 L(4,5,6,9,-1) 183.5946 calculate D2E/DX2 analytically ! ! A23 L(3,4,5,14,-2) 180.7899 calculate D2E/DX2 analytically ! ! A24 L(4,5,6,9,-2) 179.1942 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -179.9817 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -60.3911 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 60.45 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.9345 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) 0.1176 calculate D2E/DX2 analytically ! ! D6 D(2,3,6,7) -92.6084 calculate D2E/DX2 analytically ! ! D7 D(2,3,6,12) 88.3811 calculate D2E/DX2 analytically ! ! D8 D(13,3,6,7) 88.3852 calculate D2E/DX2 analytically ! ! D9 D(13,3,6,12) -90.6253 calculate D2E/DX2 analytically ! ! D10 D(5,6,7,8) -179.9362 calculate D2E/DX2 analytically ! ! D11 D(12,6,7,8) 0.1158 calculate D2E/DX2 analytically ! ! D12 D(6,7,8,9) -179.9897 calculate D2E/DX2 analytically ! ! D13 D(6,7,8,10) -60.4001 calculate D2E/DX2 analytically ! ! D14 D(6,7,8,11) 60.4412 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 -0.006671 -0.005280 0.000337 2 8 0 -0.176039 -1.436504 -0.013543 3 6 0 0.627726 -2.094669 -0.866619 4 6 0 0.384131 -3.523275 -0.811048 5 6 0 0.240598 -4.725559 -0.811416 6 6 0 -0.002914 -6.154140 -0.867866 7 8 0 0.798294 -6.812458 -0.012504 8 6 0 0.628760 -8.243666 0.000726 9 1 0 1.343842 -8.609521 0.736988 10 1 0 -0.392793 -8.503332 0.289340 11 1 0 0.840768 -8.660970 -0.986778 12 8 0 -0.824850 -6.667244 -1.595597 13 8 0 1.451773 -1.581436 -1.591865 14 1 0 -0.723837 0.360427 0.734644 15 1 0 1.014049 0.254448 0.291818 16 1 0 -0.215973 0.412123 -0.987703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441277 0.000000 3 C 2.349387 1.344232 0.000000 4 C 3.631440 2.303132 1.450290 0.000000 5 C 4.795948 3.409995 2.659792 1.210821 0.000000 6 C 6.209853 4.797492 4.108164 2.659790 1.450286 7 O 6.854619 5.463534 4.797513 3.409975 2.303135 8 C 8.262855 6.854587 6.209867 4.795927 3.631435 9 H 8.740681 7.370584 6.747420 5.402533 4.324334 10 H 8.511727 7.076636 6.591560 5.159015 3.985526 11 H 8.752914 7.360298 6.570854 5.160940 3.984773 12 O 6.899144 5.503135 4.852816 3.458568 2.349524 13 O 2.673281 2.271976 1.211793 2.349526 3.458548 14 H 1.089622 2.022085 3.227734 4.324338 5.402563 15 H 1.092836 2.090185 2.647560 3.985512 5.159052 16 H 1.092820 2.089977 2.647735 3.984807 5.160941 6 7 8 9 10 6 C 0.000000 7 O 1.344233 0.000000 8 C 2.349379 1.441275 0.000000 9 H 3.227725 2.022078 1.089622 0.000000 10 H 2.647609 2.090180 1.092838 1.796542 0.000000 11 H 2.647666 2.089979 1.092819 1.796413 1.781852 12 O 1.211795 2.271975 2.673263 3.730499 2.666624 13 O 4.852825 5.503182 6.899204 7.404674 7.406349 14 H 6.747397 7.370576 8.740628 9.205177 8.881110 15 H 6.591592 7.076745 8.511823 8.881266 8.870058 16 H 6.570812 7.360321 8.752900 9.316525 9.008188 11 12 13 14 15 11 H 0.000000 12 O 2.668312 0.000000 13 O 7.131568 5.572116 0.000000 14 H 9.316485 7.404620 3.730516 0.000000 15 H 9.008302 7.406329 2.666521 1.796546 0.000000 16 H 9.134425 7.131459 2.668457 1.796406 1.781850 16 16 H 0.000000 Stoichiometry C6H6O4 Framework group C1[X(C6H6O4)] Deg. of freedom 42 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 -4.112964 0.619109 0.389928 2 8 0 -2.678982 0.605632 0.534129 3 6 0 -2.034970 -0.248881 -0.279513 4 6 0 -0.602307 -0.192772 -0.061178 5 6 0 0.602314 -0.192799 0.061193 6 6 0 2.034962 -0.248711 0.279652 7 8 0 2.679008 0.605217 -0.534580 8 6 0 4.112975 0.618849 -0.390262 9 1 0 4.466130 1.353817 -1.113020 10 1 0 4.390536 0.909360 0.626033 11 1 0 4.526581 -0.369017 -0.607758 12 8 0 2.562508 -0.974894 1.093776 13 8 0 -2.562544 -0.975675 -1.093072 14 1 0 -4.466075 1.354712 1.112061 15 1 0 -4.390628 0.908694 -0.626602 16 1 0 -4.526528 -0.368570 0.608355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3493078 0.4467901 0.4458717 Standard basis: 6-31G(d) (6D, 7F) There are 162 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 469.2697251752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 162 RedAO= T EigKep= 1.24D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134257/Gau-1818663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=89332969. Requested convergence on RMS density matrix=1.00D-08 within 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) = -533.075412935 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 162 NOA= 37 NOB= 37 NVA= 125 NVB= 125 **** Warning!!: The largest alpha MO coefficient is 0.19512183D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=89339828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.07D-15 1.96D-09 XBig12= 1.26D+02 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.07D-15 1.96D-09 XBig12= 5.22D+01 1.67D+00. 48 vectors produced by pass 2 Test12= 9.07D-15 1.96D-09 XBig12= 1.09D+00 1.46D-01. 48 vectors produced by pass 3 Test12= 9.07D-15 1.96D-09 XBig12= 3.52D-03 1.17D-02. 48 vectors produced by pass 4 Test12= 9.07D-15 1.96D-09 XBig12= 7.00D-06 3.73D-04. 34 vectors produced by pass 5 Test12= 9.07D-15 1.96D-09 XBig12= 8.82D-09 1.07D-05. 7 vectors produced by pass 6 Test12= 9.07D-15 1.96D-09 XBig12= 7.73D-12 3.53D-07. 3 vectors produced by pass 7 Test12= 9.07D-15 1.96D-09 XBig12= 6.65D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-15 Solved reduced A of dimension 284 with 51 vectors. Isotropic polarizability for W= 0.000000 77.09 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21282 -19.21282 -19.15800 -19.15800 -10.35046 Alpha occ. eigenvalues -- -10.35046 -10.25373 -10.25373 -10.23252 -10.23022 Alpha occ. eigenvalues -- -1.12297 -1.12271 -1.03559 -1.03553 -0.81015 Alpha occ. eigenvalues -- -0.76573 -0.73695 -0.66232 -0.61522 -0.56192 Alpha occ. eigenvalues -- -0.55100 -0.49828 -0.49818 -0.48729 -0.48718 Alpha occ. eigenvalues -- -0.44543 -0.44000 -0.41926 -0.41904 -0.37804 Alpha occ. eigenvalues -- -0.37655 -0.32387 -0.32147 -0.31914 -0.31872 Alpha occ. eigenvalues -- -0.29100 -0.28917 Alpha virt. eigenvalues -- -0.05501 -0.05283 0.09068 0.09252 0.10279 Alpha virt. eigenvalues -- 0.10390 0.13095 0.13523 0.14455 0.14745 Alpha virt. eigenvalues -- 0.16437 0.16448 0.20022 0.24685 0.27148 Alpha virt. eigenvalues -- 0.29501 0.39462 0.39845 0.48896 0.49076 Alpha virt. eigenvalues -- 0.49488 0.49514 0.52929 0.52978 0.53808 Alpha virt. eigenvalues -- 0.54745 0.58326 0.58399 0.62495 0.63109 Alpha virt. eigenvalues -- 0.65281 0.66671 0.68109 0.68791 0.77987 Alpha virt. eigenvalues -- 0.78108 0.82353 0.82687 0.84202 0.84522 Alpha virt. eigenvalues -- 0.86070 0.86187 0.88152 0.88934 0.90980 Alpha virt. eigenvalues -- 0.91441 0.93594 0.95353 0.95393 0.96752 Alpha virt. eigenvalues -- 0.99346 1.01108 1.08355 1.08632 1.10378 Alpha virt. eigenvalues -- 1.12429 1.19971 1.21057 1.34886 1.35914 Alpha virt. eigenvalues -- 1.36746 1.37397 1.38989 1.46876 1.48834 Alpha virt. eigenvalues -- 1.49662 1.53299 1.53634 1.55835 1.57293 Alpha virt. eigenvalues -- 1.61149 1.63182 1.69249 1.71833 1.72152 Alpha virt. eigenvalues -- 1.79706 1.83951 1.84532 1.86861 1.88695 Alpha virt. eigenvalues -- 1.89583 1.91094 1.91681 1.97629 1.98079 Alpha virt. eigenvalues -- 2.01551 2.03934 2.04068 2.06595 2.08532 Alpha virt. eigenvalues -- 2.08787 2.18736 2.20420 2.20863 2.25677 Alpha virt. eigenvalues -- 2.29125 2.30154 2.31567 2.38632 2.47767 Alpha virt. eigenvalues -- 2.49279 2.50187 2.63464 2.65054 2.68213 Alpha virt. eigenvalues -- 2.71342 2.79323 2.79470 2.88894 2.94091 Alpha virt. eigenvalues -- 2.98316 3.12014 3.15864 3.16513 3.53223 Alpha virt. eigenvalues -- 3.94364 3.96857 4.02781 4.08628 4.22470 Alpha virt. eigenvalues -- 4.23629 4.30370 4.36869 4.60658 4.94199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896851 0.203548 -0.021619 0.010064 0.000398 0.000003 2 O 0.203548 8.221158 0.294572 -0.104177 -0.012720 -0.000095 3 C -0.021619 0.294572 4.551784 0.312054 -0.154202 0.000130 4 C 0.010064 -0.104177 0.312054 5.376582 0.549272 -0.154215 5 C 0.000398 -0.012720 -0.154202 0.549272 5.376508 0.312059 6 C 0.000003 -0.000095 0.000130 -0.154215 0.312059 4.551805 7 O -0.000000 0.000000 -0.000095 -0.012723 -0.104182 0.294577 8 C 0.000000 -0.000000 0.000003 0.000398 0.010063 -0.021618 9 H 0.000000 0.000000 0.000000 0.000016 0.000092 0.004844 10 H 0.000000 -0.000000 -0.000000 -0.000017 -0.000216 -0.005228 11 H -0.000000 0.000000 -0.000000 -0.000030 -0.000336 -0.005201 12 O -0.000000 0.000000 -0.000101 -0.012363 -0.078830 0.571481 13 O 0.003799 -0.078232 0.571494 -0.078835 -0.012368 -0.000101 14 H 0.377859 -0.031196 0.004844 0.000092 0.000016 0.000000 15 H 0.374538 -0.030031 -0.005229 -0.000216 -0.000017 -0.000000 16 H 0.374994 -0.030037 -0.005200 -0.000335 -0.000030 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000095 0.000003 0.000000 -0.000000 -0.000000 -0.000101 4 C -0.012723 0.000398 0.000016 -0.000017 -0.000030 -0.012363 5 C -0.104182 0.010063 0.000092 -0.000216 -0.000336 -0.078830 6 C 0.294577 -0.021618 0.004844 -0.005228 -0.005201 0.571481 7 O 8.221161 0.203548 -0.031197 -0.030031 -0.030037 -0.078232 8 C 0.203548 4.896852 0.377859 0.374540 0.374992 0.003799 9 H -0.031197 0.377859 0.530818 -0.029974 -0.029823 0.000638 10 H -0.030031 0.374540 -0.029974 0.543226 -0.036000 0.005283 11 H -0.030037 0.374992 -0.029823 -0.036000 0.541845 0.005274 12 O -0.078232 0.003799 0.000638 0.005283 0.005274 8.030310 13 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 14 15 16 1 C 0.003799 0.377859 0.374538 0.374994 2 O -0.078232 -0.031196 -0.030031 -0.030037 3 C 0.571494 0.004844 -0.005229 -0.005200 4 C -0.078835 0.000092 -0.000216 -0.000335 5 C -0.012368 0.000016 -0.000017 -0.000030 6 C -0.000101 0.000000 -0.000000 -0.000000 7 O 0.000000 0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 -0.000000 13 O 8.030309 0.000638 0.005286 0.005271 14 H 0.000638 0.530816 -0.029972 -0.029825 15 H 0.005286 -0.029972 0.543221 -0.036000 16 H 0.005271 -0.029825 -0.036000 0.541851 Mulliken charges: 1 1 C -0.220434 2 O -0.432791 3 C 0.451564 4 C 0.114434 5 C 0.114491 6 C 0.451557 7 O -0.432788 8 C -0.220435 9 H 0.176727 10 H 0.178417 11 H 0.179316 12 O -0.447259 13 O -0.447260 14 H 0.176728 15 H 0.178421 16 H 0.179313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314027 2 O -0.432791 3 C 0.451564 4 C 0.114434 5 C 0.114491 6 C 0.451557 7 O -0.432788 8 C 0.314025 12 O -0.447259 13 O -0.447260 APT charges: 1 1 C 0.520293 2 O -0.901002 3 C 1.443452 4 C -0.263554 5 C -0.263556 6 C 1.443443 7 O -0.901001 8 C 0.520292 9 H -0.002433 10 H -0.022518 11 H -0.021882 12 O -0.752348 13 O -0.752353 14 H -0.002433 15 H -0.022509 16 H -0.021892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473460 2 O -0.901002 3 C 1.443452 4 C -0.263554 5 C -0.263556 6 C 1.443443 7 O -0.901001 8 C 0.473459 12 O -0.752348 13 O -0.752353 Electronic spatial extent (au): = 2468.5052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 2.4753 Z= -0.0008 Tot= 2.4753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3572 YY= -58.2927 ZZ= -59.6464 XY= -0.0031 XZ= -8.3327 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.7415 YY= -7.1940 ZZ= -8.5476 XY= -0.0031 XZ= -8.3327 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 2.6397 ZZZ= -0.0060 XYY= 0.0085 XXY= 35.6338 XXZ= -0.0105 XZZ= -0.0089 YZZ= 5.7314 YYZ= 0.0036 XYZ= 11.1818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2142.4362 YYYY= -187.6692 ZZZZ= -179.1285 XXXY= -0.0403 XXXZ= -107.2966 YYYX= -0.0164 YYYZ= -0.0006 ZZZX= -4.9053 ZZZY= 0.0009 XXYY= -473.6071 XXZZ= -489.1045 YYZZ= -62.0821 XXYZ= -0.0056 YYXZ= -14.5191 ZZXY= 0.0093 N-N= 4.692697251752D+02 E-N=-2.185424707718D+03 KE= 5.283586536057D+02 Exact polarizability: 126.958 0.001 51.863 3.293 0.000 52.452 Approx polarizability: 166.282 0.004 81.490 17.120 0.001 86.045 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 --- -0.0007 -0.0003 0.0008 1.8068 1.8436 3.9576 Low frequencies --- 28.1287 63.4482 64.3078 Diagonal vibrational polarizability: 44.7693502 96.8011298 15.6021702 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 -- 28.1287 63.4481 64.3077 Red. masses -- 6.3719 4.7252 4.6948 Frc consts -- 0.0030 0.0112 0.0114 IR Inten -- 2.4348 2.2092 0.5651 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 -0.11 -0.07 0.02 -0.22 -0.11 -0.20 0.00 2 8 0.04 0.15 -0.13 -0.09 -0.03 0.04 -0.10 0.06 -0.05 3 6 -0.01 -0.06 0.05 0.02 0.02 0.08 0.00 0.07 0.03 4 6 -0.00 -0.06 0.01 -0.00 0.00 0.24 -0.00 0.23 0.00 5 6 0.00 -0.06 -0.01 -0.00 -0.00 0.24 0.00 0.23 -0.00 6 6 0.01 -0.06 -0.05 0.02 -0.02 0.08 -0.00 0.07 -0.03 7 8 -0.04 0.15 0.13 -0.09 0.03 0.04 0.10 0.06 0.05 8 6 -0.04 0.17 0.11 -0.07 -0.02 -0.22 0.11 -0.20 -0.00 9 1 -0.08 0.35 0.27 -0.18 0.04 -0.22 0.21 -0.17 0.08 10 1 -0.03 -0.04 0.17 0.13 -0.12 -0.25 0.20 -0.38 0.03 11 1 -0.00 0.24 -0.12 -0.13 -0.01 -0.39 -0.06 -0.24 -0.15 12 8 0.05 -0.22 -0.22 0.14 -0.08 -0.05 -0.09 -0.08 -0.10 13 8 -0.05 -0.22 0.22 0.14 0.08 -0.05 0.09 -0.08 0.10 14 1 0.08 0.35 -0.27 -0.18 -0.04 -0.22 -0.21 -0.17 -0.08 15 1 0.03 -0.04 -0.17 0.13 0.12 -0.25 -0.20 -0.38 -0.03 16 1 0.00 0.24 0.12 -0.13 0.01 -0.39 0.06 -0.24 0.15 4 5 6 A A A Frequencies -- 129.3361 129.3518 149.2075 Red. masses -- 1.2006 1.2100 3.0626 Frc consts -- 0.0118 0.0119 0.0402 IR Inten -- 0.4361 0.2850 0.6149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.02 0.00 -0.04 0.05 -0.05 0.13 2 8 0.00 -0.02 0.01 -0.03 0.00 0.02 0.08 0.09 -0.14 3 6 -0.01 -0.03 0.01 -0.00 0.01 0.03 0.01 0.01 -0.11 4 6 -0.00 -0.02 -0.01 -0.00 0.02 0.03 0.01 -0.01 -0.09 5 6 -0.00 0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.01 0.09 6 6 -0.00 0.03 -0.01 0.01 -0.02 -0.03 -0.01 0.01 0.11 7 8 0.02 0.02 -0.00 0.02 -0.01 -0.02 -0.08 0.09 0.14 8 6 0.02 -0.03 0.00 0.01 0.03 0.05 -0.05 -0.05 -0.13 9 1 0.03 0.12 0.16 0.06 -0.32 -0.29 -0.10 -0.27 -0.38 10 1 0.03 -0.27 0.07 -0.05 0.54 -0.08 0.17 0.18 -0.25 11 1 0.00 0.01 -0.22 0.01 -0.08 0.57 -0.21 -0.15 0.05 12 8 -0.03 0.03 0.00 -0.00 -0.04 -0.05 0.04 -0.04 0.03 13 8 -0.02 -0.05 0.03 0.02 -0.01 0.03 -0.04 -0.04 -0.03 14 1 -0.02 -0.31 0.32 -0.07 -0.16 0.10 0.10 -0.27 0.37 15 1 0.06 0.56 0.10 0.02 0.22 0.01 -0.17 0.18 0.25 16 1 -0.01 -0.06 -0.54 -0.01 -0.06 -0.27 0.21 -0.15 -0.05 7 8 9 A A A Frequencies -- 149.6647 265.4151 272.8717 Red. masses -- 3.1065 6.3094 5.5347 Frc consts -- 0.0410 0.2619 0.2428 IR Inten -- 1.3170 8.4948 12.9707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.04 0.07 0.15 0.06 -0.01 0.07 0.16 2 8 -0.03 0.15 -0.09 0.05 -0.17 0.05 0.01 0.03 -0.16 3 6 0.02 0.11 -0.01 0.05 -0.05 -0.08 -0.02 -0.09 -0.05 4 6 0.01 0.10 0.02 0.02 0.27 -0.16 -0.05 -0.17 0.24 5 6 0.01 -0.10 0.02 -0.02 0.27 0.16 -0.05 0.17 0.24 6 6 0.02 -0.11 -0.01 -0.05 -0.05 0.08 -0.02 0.09 -0.05 7 8 -0.03 -0.15 -0.09 -0.05 -0.17 -0.05 0.01 -0.03 -0.16 8 6 -0.05 0.13 0.04 -0.07 0.15 -0.06 -0.01 -0.07 0.16 9 1 -0.15 0.37 0.24 -0.25 0.23 -0.06 0.18 -0.06 0.27 10 1 -0.21 -0.06 0.13 -0.14 0.22 -0.06 -0.26 -0.12 0.24 11 1 0.19 0.27 -0.16 0.17 0.25 -0.07 0.01 -0.08 0.25 12 8 0.06 -0.03 0.04 -0.13 -0.15 0.03 0.06 0.05 -0.14 13 8 0.06 0.02 0.04 0.13 -0.15 -0.03 0.06 -0.05 -0.14 14 1 -0.15 -0.37 0.25 0.25 0.23 0.06 0.18 0.06 0.27 15 1 -0.21 0.06 0.13 0.14 0.22 0.06 -0.26 0.12 0.24 16 1 0.19 -0.27 -0.16 -0.17 0.25 0.07 0.01 0.08 0.25 10 11 12 A A A Frequencies -- 320.2072 320.4598 334.3828 Red. masses -- 5.7268 7.2325 5.1873 Frc consts -- 0.3460 0.4376 0.3417 IR Inten -- 27.5178 0.8185 1.3570 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.15 -0.11 0.06 -0.10 -0.14 0.23 -0.11 -0.08 2 8 0.10 0.08 -0.02 0.05 -0.05 0.09 0.19 0.05 0.06 3 6 0.00 -0.04 0.03 -0.04 0.03 -0.06 0.13 0.03 0.06 4 6 -0.01 -0.24 0.09 0.02 0.11 -0.28 0.02 -0.00 0.04 5 6 -0.01 0.24 0.10 -0.02 0.10 0.28 -0.02 -0.00 -0.04 6 6 0.00 0.04 0.03 0.04 0.03 0.05 -0.13 0.03 -0.06 7 8 0.10 -0.08 -0.02 -0.05 -0.04 -0.09 -0.19 0.05 -0.06 8 6 0.11 0.15 -0.10 -0.06 -0.10 0.15 -0.23 -0.11 0.08 9 1 -0.08 0.21 -0.13 0.10 -0.10 0.23 -0.04 -0.15 0.14 10 1 0.12 0.23 -0.13 -0.25 -0.15 0.21 -0.31 -0.17 0.12 11 1 0.29 0.23 -0.13 -0.07 -0.12 0.22 -0.33 -0.16 0.13 12 8 -0.20 -0.11 0.02 0.30 0.05 -0.09 -0.16 0.04 -0.05 13 8 -0.21 0.11 0.03 -0.30 0.04 0.09 0.16 0.04 0.05 14 1 -0.08 -0.21 -0.14 -0.10 -0.10 -0.22 0.04 -0.15 -0.14 15 1 0.13 -0.23 -0.13 0.24 -0.14 -0.20 0.31 -0.17 -0.12 16 1 0.29 -0.23 -0.14 0.06 -0.11 -0.22 0.33 -0.16 -0.13 13 14 15 A A A Frequencies -- 572.9416 581.0837 687.0034 Red. masses -- 9.8815 11.0978 6.9426 Frc consts -- 1.9111 2.2078 1.9306 IR Inten -- 8.0664 0.3913 17.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.04 -0.02 -0.15 0.03 0.01 -0.14 0.02 0.00 2 8 0.10 -0.09 -0.05 -0.08 0.09 0.12 -0.06 -0.14 -0.15 3 6 -0.04 -0.03 -0.13 0.04 0.13 0.05 0.16 -0.03 -0.01 4 6 -0.12 0.43 0.27 0.06 -0.29 -0.46 0.30 0.04 0.07 5 6 -0.12 -0.43 0.27 -0.06 -0.29 0.46 0.30 -0.04 0.07 6 6 -0.04 0.03 -0.13 -0.04 0.13 -0.05 0.16 0.03 -0.01 7 8 0.10 0.09 -0.05 0.08 0.09 -0.12 -0.06 0.14 -0.15 8 6 0.20 0.04 -0.02 0.15 0.03 -0.01 -0.14 -0.02 0.00 9 1 0.19 0.03 -0.03 0.22 0.03 0.01 0.19 -0.08 0.10 10 1 0.21 0.04 -0.02 0.08 0.02 0.01 -0.29 -0.12 0.07 11 1 0.16 0.03 -0.04 0.13 0.02 0.00 -0.29 -0.10 0.09 12 8 -0.17 0.05 -0.04 -0.23 0.00 -0.06 -0.16 -0.11 0.09 13 8 -0.17 -0.05 -0.04 0.23 0.00 0.06 -0.16 0.11 0.09 14 1 0.19 -0.03 -0.03 -0.22 0.03 -0.01 0.19 0.08 0.10 15 1 0.21 -0.04 -0.02 -0.08 0.02 -0.01 -0.29 0.12 0.07 16 1 0.16 -0.03 -0.04 -0.13 0.02 -0.00 -0.29 0.10 0.09 16 17 18 A A A Frequencies -- 749.7693 750.5516 842.2847 Red. masses -- 11.6693 11.6524 5.3628 Frc consts -- 3.8650 3.8675 2.2416 IR Inten -- 18.4795 19.7023 5.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.02 2 8 -0.01 -0.10 0.10 -0.01 -0.10 0.10 -0.03 -0.18 -0.19 3 6 0.05 0.43 -0.42 0.05 0.43 -0.42 0.16 0.05 0.07 4 6 -0.01 -0.19 0.13 -0.02 -0.13 0.18 0.03 -0.02 -0.03 5 6 -0.01 0.19 0.13 0.02 -0.13 -0.18 -0.03 -0.02 0.03 6 6 0.05 -0.43 -0.41 -0.05 0.43 0.42 -0.16 0.05 -0.07 7 8 -0.01 0.10 0.10 0.01 -0.10 -0.10 0.03 -0.18 0.19 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.02 9 1 0.01 -0.05 -0.04 -0.00 0.05 0.05 -0.45 0.06 -0.11 10 1 0.11 -0.02 -0.02 -0.12 0.02 0.02 0.20 0.12 -0.08 11 1 -0.12 -0.03 -0.03 0.11 0.03 0.03 0.21 0.10 -0.10 12 8 -0.01 0.12 0.12 0.02 -0.12 -0.12 -0.01 0.15 -0.16 13 8 -0.01 -0.12 0.12 -0.02 -0.12 0.12 0.01 0.15 0.16 14 1 0.01 0.05 -0.04 0.00 0.05 -0.05 0.45 0.06 0.11 15 1 0.11 0.02 -0.02 0.12 0.02 -0.02 -0.20 0.12 0.08 16 1 -0.12 0.03 -0.03 -0.11 0.03 -0.03 -0.21 0.10 0.10 19 20 21 A A A Frequencies -- 922.0226 1009.7064 1080.0051 Red. masses -- 6.1445 8.3591 7.5136 Frc consts -- 3.0777 5.0211 5.1636 IR Inten -- 23.9689 0.8125 136.2819 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 -0.01 0.38 -0.01 0.04 -0.28 -0.04 -0.07 2 8 -0.11 -0.15 -0.17 -0.30 -0.01 -0.05 0.31 -0.07 -0.03 3 6 -0.02 0.10 0.11 -0.21 0.08 0.06 0.06 0.02 0.02 4 6 -0.18 -0.05 -0.06 -0.03 -0.03 -0.05 -0.23 0.02 -0.01 5 6 -0.18 0.05 -0.06 0.03 -0.03 0.05 -0.23 -0.02 -0.01 6 6 -0.02 -0.10 0.11 0.21 0.08 -0.06 0.06 -0.02 0.02 7 8 -0.11 0.15 -0.17 0.30 -0.01 0.05 0.31 0.07 -0.03 8 6 0.21 0.03 -0.01 -0.38 -0.01 -0.04 -0.28 0.04 -0.07 9 1 0.52 -0.02 0.08 -0.20 -0.04 0.02 0.22 -0.05 0.08 10 1 -0.01 -0.08 0.07 -0.28 -0.04 -0.04 -0.29 -0.11 -0.01 11 1 -0.01 -0.07 0.08 -0.28 0.01 0.00 -0.29 -0.02 0.08 12 8 0.07 -0.11 0.12 -0.03 -0.02 0.01 0.04 -0.06 0.07 13 8 0.07 0.11 0.12 0.03 -0.02 -0.01 0.04 0.06 0.07 14 1 0.52 0.02 0.08 0.20 -0.04 -0.02 0.22 0.05 0.08 15 1 -0.01 0.08 0.07 0.28 -0.04 0.04 -0.29 0.11 -0.01 16 1 -0.01 0.07 0.08 0.28 0.01 -0.00 -0.29 0.02 0.08 22 23 24 A A A Frequencies -- 1182.3626 1182.5748 1215.5273 Red. masses -- 1.2718 1.2721 1.4895 Frc consts -- 1.0476 1.0482 1.2967 IR Inten -- 0.8779 0.9614 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.01 0.07 -0.07 0.00 -0.08 -0.08 2 8 0.00 0.03 -0.03 -0.00 -0.03 0.03 0.02 0.04 0.04 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.02 0.01 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.02 -0.01 7 8 0.00 -0.03 -0.03 0.00 -0.03 -0.03 -0.02 0.04 -0.04 8 6 -0.01 0.07 0.07 -0.01 0.07 0.07 -0.00 -0.08 0.08 9 1 0.02 -0.14 -0.14 0.02 -0.15 -0.14 -0.52 0.02 -0.08 10 1 0.46 -0.11 -0.01 0.46 -0.11 -0.01 0.23 0.20 -0.07 11 1 -0.44 -0.06 -0.15 -0.45 -0.06 -0.15 0.25 0.09 -0.18 12 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 13 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 14 1 0.02 0.15 -0.14 -0.02 -0.14 0.14 0.52 0.02 0.08 15 1 0.46 0.11 -0.01 -0.46 -0.11 0.01 -0.23 0.20 0.07 16 1 -0.45 0.06 -0.15 0.44 -0.06 0.15 -0.25 0.09 0.18 25 26 27 A A A Frequencies -- 1223.1205 1282.1584 1302.3669 Red. masses -- 1.5429 7.9490 7.6517 Frc consts -- 1.3600 7.6992 7.6467 IR Inten -- 25.0976 129.9841 1315.7402 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.07 0.12 -0.03 -0.01 0.07 0.01 0.02 2 8 -0.02 0.06 0.06 -0.21 0.14 0.12 -0.12 0.08 0.07 3 6 -0.02 -0.00 -0.00 0.38 -0.18 -0.13 0.41 -0.16 -0.13 4 6 0.02 0.00 0.00 0.04 0.01 0.02 -0.22 0.01 -0.02 5 6 0.02 -0.00 0.00 -0.04 0.01 -0.02 -0.22 -0.01 -0.02 6 6 -0.02 0.00 -0.00 -0.38 -0.18 0.13 0.41 0.16 -0.13 7 8 -0.02 -0.06 0.06 0.21 0.14 -0.12 -0.12 -0.08 0.07 8 6 0.03 0.07 -0.07 -0.12 -0.03 0.01 0.07 -0.01 0.02 9 1 0.50 -0.01 0.07 0.02 -0.04 0.04 -0.28 0.04 -0.07 10 1 -0.25 -0.21 0.08 0.27 0.13 -0.12 -0.23 -0.02 0.08 11 1 -0.26 -0.10 0.19 0.27 0.14 -0.11 -0.23 -0.11 -0.00 12 8 -0.01 0.02 -0.02 0.06 -0.01 0.01 -0.03 -0.03 0.03 13 8 -0.01 -0.02 -0.02 -0.06 -0.01 -0.01 -0.03 0.03 0.03 14 1 0.50 0.01 0.07 -0.02 -0.04 -0.04 -0.28 -0.04 -0.07 15 1 -0.25 0.21 0.08 -0.27 0.13 0.12 -0.23 0.02 0.08 16 1 -0.26 0.10 0.19 -0.27 0.14 0.11 -0.23 0.11 -0.01 28 29 30 A A A Frequencies -- 1489.6001 1491.8647 1512.4052 Red. masses -- 1.1951 1.2130 1.0478 Frc consts -- 1.5623 1.5907 1.4121 IR Inten -- 0.2118 45.0069 6.9222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.07 0.01 0.00 0.00 0.03 -0.03 2 8 -0.03 0.01 0.01 -0.03 0.01 0.01 0.00 0.01 -0.01 3 6 0.04 -0.00 0.00 0.05 -0.01 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.04 -0.00 -0.00 0.05 0.01 -0.00 0.00 -0.00 -0.00 7 8 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.01 8 6 0.07 0.01 -0.00 -0.07 -0.01 0.00 0.00 -0.03 -0.03 9 1 -0.43 0.10 -0.15 0.44 -0.10 0.15 -0.04 0.38 0.37 10 1 -0.34 -0.07 0.13 0.33 0.08 -0.13 0.21 0.23 -0.15 11 1 -0.33 -0.16 0.04 0.32 0.16 -0.05 -0.22 -0.16 0.21 12 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 13 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 14 1 0.43 0.10 0.15 0.44 0.10 0.15 -0.04 -0.36 0.35 15 1 0.34 -0.07 -0.13 0.33 -0.08 -0.13 0.20 -0.22 -0.14 16 1 0.33 -0.16 -0.04 0.32 -0.16 -0.05 -0.21 0.15 0.20 31 32 33 A A A Frequencies -- 1512.4398 1521.9397 1521.9685 Red. masses -- 1.0478 1.0467 1.0488 Frc consts -- 1.4121 1.4285 1.4314 IR Inten -- 7.4752 7.2460 7.9774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.03 0.02 0.02 0.03 -0.02 -0.02 -0.03 2 8 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -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 0.01 0.00 -0.00 7 8 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 8 6 0.00 -0.03 -0.03 -0.02 0.02 -0.03 -0.02 0.02 -0.03 9 1 -0.04 0.36 0.35 -0.18 0.05 -0.06 -0.17 0.05 -0.06 10 1 0.20 0.22 -0.14 0.23 -0.42 0.05 0.23 -0.41 0.04 11 1 -0.21 -0.15 0.20 0.18 -0.01 0.45 0.19 -0.01 0.44 12 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.04 0.38 -0.37 0.18 0.05 0.06 -0.17 -0.05 -0.06 15 1 -0.21 0.23 0.15 -0.23 -0.41 -0.05 0.24 0.42 0.04 16 1 0.22 -0.16 -0.21 -0.18 -0.01 -0.44 0.19 0.01 0.45 34 35 36 A A A Frequencies -- 1801.3469 1803.8610 2342.6546 Red. masses -- 11.7874 11.8917 11.9988 Frc consts -- 22.5352 22.7982 38.7976 IR Inten -- 211.1424 317.1599 0.0556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 2 8 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.01 -0.00 -0.00 3 6 -0.24 -0.33 -0.37 0.25 0.33 0.37 0.10 0.00 0.01 4 6 -0.04 0.01 0.00 -0.04 -0.01 -0.01 -0.70 -0.00 -0.08 5 6 0.04 0.01 -0.00 -0.04 0.01 -0.01 0.70 -0.00 0.08 6 6 0.24 -0.33 0.37 0.25 -0.33 0.37 -0.10 0.00 -0.01 7 8 0.01 0.04 -0.04 0.01 0.04 -0.04 -0.01 -0.00 0.00 8 6 0.02 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.17 0.03 -0.05 -0.16 0.03 -0.05 0.01 0.00 -0.00 10 1 -0.09 -0.04 0.06 -0.08 -0.04 0.06 -0.00 0.00 0.00 11 1 -0.09 -0.07 0.03 -0.08 -0.06 0.03 -0.00 -0.00 -0.00 12 8 -0.17 0.22 -0.24 -0.16 0.21 -0.24 0.00 0.00 -0.00 13 8 0.17 0.21 0.24 -0.16 -0.21 -0.24 -0.00 0.00 0.00 14 1 0.17 0.03 0.05 -0.16 -0.03 -0.05 -0.01 0.00 0.00 15 1 0.09 -0.04 -0.06 -0.08 0.04 0.06 0.00 0.00 -0.00 16 1 0.09 -0.07 -0.03 -0.08 0.06 0.03 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3079.7358 3079.9252 3157.1331 Red. masses -- 1.0295 1.0296 1.1080 Frc consts -- 5.7532 5.7543 6.5069 IR Inten -- 54.6587 0.8877 16.6230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.04 -0.04 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.01 -0.06 -0.05 9 1 0.10 0.21 -0.21 -0.10 -0.21 0.21 0.00 -0.01 -0.01 10 1 0.11 0.12 0.42 -0.11 -0.12 -0.42 0.14 0.15 0.54 11 1 0.16 -0.41 -0.09 -0.16 0.40 0.09 -0.21 0.53 0.11 12 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.10 -0.21 -0.21 0.10 -0.21 -0.21 0.00 0.01 -0.01 15 1 0.10 -0.12 0.42 0.11 -0.12 0.42 0.09 -0.10 0.37 16 1 0.16 0.40 -0.09 0.16 0.41 -0.09 -0.14 -0.36 0.07 40 41 42 A A A Frequencies -- 3157.1401 3192.2237 3192.2586 Red. masses -- 1.1080 1.1073 1.1072 Frc consts -- 6.5069 6.6479 6.6479 IR Inten -- 17.2972 14.7858 12.1311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.05 0.01 -0.05 -0.05 0.01 -0.05 -0.05 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 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.04 0.04 0.01 0.05 -0.05 -0.01 -0.05 0.05 9 1 -0.00 0.01 0.01 -0.19 -0.41 0.41 0.21 0.45 -0.44 10 1 -0.09 -0.10 -0.37 0.05 0.07 0.19 -0.05 -0.07 -0.20 11 1 0.14 -0.36 -0.07 0.08 -0.19 -0.05 -0.08 0.20 0.06 12 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 -0.21 0.45 0.44 -0.19 0.41 0.41 15 1 0.14 -0.15 0.54 0.05 -0.07 0.20 0.05 -0.07 0.19 16 1 -0.21 -0.53 0.11 0.08 0.20 -0.06 0.08 0.19 -0.05 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 142.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 414.949062 4039.349507 4047.669016 X 0.999953 -0.000004 -0.009684 Y 0.000003 1.000000 -0.000146 Z 0.009684 0.000146 0.999953 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20873 0.02144 0.02140 Rotational constants (GHZ): 4.34931 0.44679 0.44587 Zero-point vibrational energy 303054.5 (Joules/Mol) 72.43177 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.47 91.29 92.52 186.09 186.11 (Kelvin) 214.68 215.33 381.87 392.60 460.71 461.07 481.10 824.34 836.05 988.44 1078.75 1079.88 1211.86 1326.58 1452.74 1553.89 1701.16 1701.46 1748.87 1759.80 1844.74 1873.82 2143.20 2146.46 2176.01 2176.06 2189.73 2189.77 2591.74 2595.35 3370.56 4431.05 4431.33 4542.41 4542.42 4592.90 4592.95 Zero-point correction= 0.115427 (Hartree/Particle) Thermal correction to Energy= 0.126445 Thermal correction to Enthalpy= 0.127389 Thermal correction to Gibbs Free Energy= 0.076750 Sum of electronic and zero-point Energies= -532.959986 Sum of electronic and thermal Energies= -532.948968 Sum of electronic and thermal Enthalpies= -532.948024 Sum of electronic and thermal Free Energies= -532.998663 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.346 35.700 106.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.764 Rotational 0.889 2.981 30.296 Vibrational 77.568 29.738 35.520 Vibration 1 0.593 1.984 5.957 Vibration 2 0.597 1.972 4.347 Vibration 3 0.597 1.971 4.320 Vibration 4 0.612 1.924 2.956 Vibration 5 0.612 1.924 2.956 Vibration 6 0.618 1.904 2.682 Vibration 7 0.618 1.903 2.676 Vibration 8 0.671 1.736 1.626 Vibration 9 0.676 1.723 1.578 Vibration 10 0.706 1.635 1.309 Vibration 11 0.706 1.634 1.308 Vibration 12 0.716 1.607 1.239 Vibration 13 0.929 1.090 0.499 Vibration 14 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.498296D-35 -35.302512 -81.287038 Total V=0 0.617083D+18 17.790343 40.963779 Vib (Bot) 0.803301D-49 -49.095122 -113.045696 Vib (Bot) 1 0.736137D+01 0.866958 1.996246 Vib (Bot) 2 0.325333D+01 0.512328 1.179678 Vib (Bot) 3 0.320950D+01 0.506437 1.166114 Vib (Bot) 4 0.157651D+01 0.197695 0.455210 Vib (Bot) 5 0.157631D+01 0.197641 0.455085 Vib (Bot) 6 0.135928D+01 0.133309 0.306956 Vib (Bot) 7 0.135495D+01 0.131923 0.303765 Vib (Bot) 8 0.729837D+00 -0.136774 -0.314934 Vib (Bot) 9 0.707208D+00 -0.150453 -0.346430 Vib (Bot) 10 0.586992D+00 -0.231368 -0.532745 Vib (Bot) 11 0.586440D+00 -0.231776 -0.533684 Vib (Bot) 12 0.557266D+00 -0.253938 -0.584713 Vib (Bot) 13 0.267842D+00 -0.572122 -1.317359 Vib (Bot) 14 0.261953D+00 -0.581777 -1.339591 Vib (V=0) 0.994795D+04 3.997734 9.205122 Vib (V=0) 1 0.787833D+01 0.896434 2.064116 Vib (V=0) 2 0.379152D+01 0.578814 1.332768 Vib (V=0) 3 0.374821D+01 0.573824 1.321278 Vib (V=0) 4 0.215389D+01 0.333224 0.767278 Vib (V=0) 5 0.215371D+01 0.333186 0.767190 Vib (V=0) 6 0.194833D+01 0.289662 0.666970 Vib (V=0) 7 0.194426D+01 0.288755 0.664882 Vib (V=0) 8 0.138468D+01 0.141350 0.325471 Vib (V=0) 9 0.136611D+01 0.135485 0.311966 Vib (V=0) 10 0.127108D+01 0.104172 0.239864 Vib (V=0) 11 0.127066D+01 0.104028 0.239534 Vib (V=0) 12 0.124870D+01 0.096457 0.222100 Vib (V=0) 13 0.106722D+01 0.028254 0.065058 Vib (V=0) 14 0.106446D+01 0.027131 0.062471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.665286D+08 7.823008 18.013143 Rotational 0.932398D+06 5.969601 13.745515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000884 -0.000009514 -0.000001468 2 8 0.000011576 0.000002847 -0.000007900 3 6 -0.000024259 0.000003955 0.000023601 4 6 0.000000691 0.000002564 -0.000008678 5 6 -0.000001488 -0.000000945 -0.000000829 6 6 0.000024518 -0.000006678 0.000019458 7 8 -0.000012278 -0.000000976 -0.000008850 8 6 0.000000208 0.000009281 0.000000709 9 1 0.000000525 0.000000653 -0.000000481 10 1 -0.000000186 -0.000000226 -0.000000324 11 1 -0.000000042 -0.000000761 -0.000000742 12 8 -0.000008688 0.000002083 -0.000006312 13 8 0.000009150 -0.000000812 -0.000007708 14 1 -0.000000181 -0.000001783 -0.000000191 15 1 0.000000804 -0.000000080 0.000000487 16 1 0.000000535 0.000000392 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024518 RMS 0.000008110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017048 RMS 0.000005064 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 --- 0.00080 0.00232 0.00233 0.01155 0.01159 Eigenvalues --- 0.02183 0.02206 0.04855 0.04926 0.08596 Eigenvalues --- 0.08596 0.08836 0.08838 0.09956 0.10227 Eigenvalues --- 0.13105 0.13214 0.17495 0.17529 0.18824 Eigenvalues --- 0.18828 0.19080 0.19123 0.24157 0.24289 Eigenvalues --- 0.24435 0.25934 0.34455 0.34456 0.34670 Eigenvalues --- 0.34676 0.35338 0.35357 0.36579 0.37119 Eigenvalues --- 0.37585 0.37741 0.47647 0.47712 0.87974 Eigenvalues --- 0.88323 1.07642 Angle between quadratic step and forces= 73.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018435 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72362 -0.00001 0.00000 -0.00003 -0.00003 2.72359 R2 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R3 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R4 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R5 2.54023 -0.00002 0.00000 -0.00005 -0.00005 2.54018 R6 2.74065 -0.00001 0.00000 -0.00002 -0.00002 2.74063 R7 2.28996 0.00001 0.00000 0.00002 0.00002 2.28998 R8 2.28812 -0.00000 0.00000 -0.00000 -0.00000 2.28812 R9 2.74064 -0.00000 0.00000 -0.00001 -0.00001 2.74063 R10 2.54023 -0.00002 0.00000 -0.00005 -0.00005 2.54018 R11 2.28996 0.00001 0.00000 0.00002 0.00002 2.28998 R12 2.72362 -0.00001 0.00000 -0.00003 -0.00003 2.72359 R13 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R14 2.06516 0.00000 0.00000 0.00000 0.00000 2.06517 R15 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 A1 1.83634 -0.00000 0.00000 -0.00001 -0.00001 1.83633 A2 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A3 1.92631 0.00000 0.00000 0.00001 0.00001 1.92632 A4 1.93396 0.00000 0.00000 -0.00001 -0.00001 1.93396 A5 1.93376 0.00000 0.00000 0.00001 0.00001 1.93377 A6 1.90631 0.00000 0.00000 -0.00000 -0.00000 1.90631 A7 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A8 1.93644 0.00001 0.00000 0.00005 0.00005 1.93650 A9 2.18836 0.00000 0.00000 0.00001 0.00001 2.18837 A10 2.15838 -0.00001 0.00000 -0.00006 -0.00006 2.15832 A11 1.93645 0.00001 0.00000 0.00005 0.00005 1.93650 A12 2.15838 -0.00001 0.00000 -0.00006 -0.00006 2.15832 A13 2.18836 0.00000 0.00000 0.00002 0.00002 2.18837 A14 2.00650 0.00000 0.00000 0.00001 0.00001 2.00651 A15 1.83633 -0.00000 0.00000 -0.00000 -0.00000 1.83633 A16 1.92658 0.00000 0.00000 0.00000 0.00000 1.92659 A17 1.92632 0.00000 0.00000 0.00001 0.00001 1.92632 A18 1.93395 0.00000 0.00000 0.00000 0.00000 1.93396 A19 1.93377 -0.00000 0.00000 -0.00000 -0.00000 1.93377 A20 1.90632 -0.00000 0.00000 -0.00001 -0.00001 1.90631 A21 3.20439 0.00000 0.00000 0.00001 0.00001 3.20440 A22 3.20433 0.00000 0.00000 0.00007 0.00007 3.20440 A23 3.15538 0.00000 0.00000 0.00030 0.00030 3.15568 A24 3.12753 0.00000 0.00000 -0.00002 -0.00002 3.12751 D1 -3.14127 -0.00000 0.00000 -0.00027 -0.00027 -3.14154 D2 -1.05402 -0.00000 0.00000 -0.00028 -0.00028 -1.05431 D3 1.05505 -0.00000 0.00000 -0.00028 -0.00028 1.05477 D4 -3.14045 -0.00000 0.00000 -0.00002 -0.00002 -3.14047 D5 0.00205 0.00000 0.00000 0.00001 0.00001 0.00206 D6 -1.61632 0.00000 0.00000 -0.00003 -0.00003 -1.61635 D7 1.54254 -0.00000 0.00000 -0.00006 -0.00006 1.54248 D8 1.54261 0.00000 0.00000 -0.00014 -0.00014 1.54248 D9 -1.58171 -0.00000 0.00000 -0.00017 -0.00017 -1.58188 D10 -3.14048 -0.00000 0.00000 0.00001 0.00001 -3.14047 D11 0.00202 0.00000 0.00000 0.00004 0.00004 0.00206 D12 -3.14141 -0.00000 0.00000 -0.00013 -0.00013 -3.14154 D13 -1.05418 -0.00000 0.00000 -0.00013 -0.00013 -1.05431 D14 1.05490 0.00000 0.00000 -0.00013 -0.00013 1.05477 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.553154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4413 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3442 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4503 -DE/DX = 0.0 ! ! R7 R(3,13) 1.2118 -DE/DX = 0.0 ! ! R8 R(4,5) 1.2108 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4503 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3442 -DE/DX = 0.0 ! ! R11 R(6,12) 1.2118 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4413 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0928 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.2145 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.3854 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.3695 -DE/DX = 0.0 ! ! A4 A(14,1,15) 110.8078 -DE/DX = 0.0 ! ! A5 A(14,1,16) 110.7961 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.2237 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9643 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.95 -DE/DX = 0.0 ! ! A9 A(2,3,13) 125.3839 -DE/DX = 0.0 ! ! A10 A(4,3,13) 123.666 -DE/DX = 0.0 ! ! A11 A(5,6,7) 110.9504 -DE/DX = 0.0 ! ! A12 A(5,6,12) 123.666 -DE/DX = 0.0 ! ! A13 A(7,6,12) 125.3836 -DE/DX = 0.0 ! ! A14 A(6,7,8) 114.9637 -DE/DX = 0.0 ! ! A15 A(7,8,9) 105.214 -DE/DX = 0.0 ! ! A16 A(7,8,10) 110.385 -DE/DX = 0.0 ! ! A17 A(7,8,11) 110.3698 -DE/DX = 0.0 ! ! A18 A(9,8,10) 110.8074 -DE/DX = 0.0 ! ! A19 A(9,8,11) 110.7969 -DE/DX = 0.0 ! ! A20 A(10,8,11) 109.2238 -DE/DX = 0.0 ! ! A21 L(3,4,5,14,-1) 183.5981 -DE/DX = 0.0 ! ! A22 L(4,5,6,9,-1) 183.5946 -DE/DX = 0.0 ! ! A23 L(3,4,5,14,-2) 180.7899 -DE/DX = 0.0 ! ! A24 L(4,5,6,9,-2) 179.1942 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.9817 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -60.3911 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.45 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9345 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) 0.1176 -DE/DX = 0.0 ! ! D6 D(2,3,6,7) -92.6084 -DE/DX = 0.0 ! ! D7 D(2,3,6,12) 88.3811 -DE/DX = 0.0 ! ! D8 D(13,3,6,7) 88.3852 -DE/DX = 0.0 ! ! D9 D(13,3,6,12) -90.6253 -DE/DX = 0.0 ! ! D10 D(5,6,7,8) -179.9362 -DE/DX = 0.0 ! ! D11 D(12,6,7,8) 0.1158 -DE/DX = 0.0 ! ! D12 D(6,7,8,9) -179.9897 -DE/DX = 0.0 ! ! D13 D(6,7,8,10) -60.4001 -DE/DX = 0.0 ! ! D14 D(6,7,8,11) 60.4412 -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 0.973873D+00 0.247534D+01 0.825684D+01 x -0.148459D-02 -0.377345D-02 -0.125869D-01 y -0.563330D-04 -0.143184D-03 -0.477611D-03 z 0.973872D+00 0.247534D+01 0.825683D+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 0.770910D+02 0.114237D+02 0.127106D+02 aniso 0.750195D+02 0.111167D+02 0.123690D+02 xx 0.525911D+02 0.779319D+01 0.867110D+01 yx 0.460056D+01 0.681733D+00 0.758530D+00 yy 0.126819D+03 0.187927D+02 0.209097D+02 zx 0.131400D-02 0.194714D-03 0.216649D-03 zy 0.124991D-01 0.185218D-02 0.206082D-02 zz 0.518626D+02 0.768524D+01 0.855098D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01260491 -0.00997835 0.00065640 8 -0.33270373 -2.71460061 -0.02492850 6 1.18373310 -3.95844645 -1.63925068 6 0.72356495 -6.65811358 -1.53337905 6 0.45232708 -8.93010058 -1.53352839 6 -0.00800639 -11.62973449 -1.63934647 8 1.50851933 -12.87368085 -0.02518333 6 1.18818512 -15.57827130 0.00046088 1 2.54161364 -16.26955675 1.38977459 1 -0.74143542 -16.06893714 0.54883380 1 1.58597745 -16.36696855 -1.86621272 8 -1.56333507 -12.59943947 -3.01213304 8 2.73886389 -2.98865444 -3.01219429 1 -1.36573589 0.68118936 1.39031981 1 1.91711418 0.48086926 0.54850630 1 -0.41097470 0.77869171 -1.86590821 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.973873D+00 0.247534D+01 0.825684D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.973873D+00 0.247534D+01 0.825684D+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 0.770910D+02 0.114237D+02 0.127106D+02 aniso 0.750195D+02 0.111167D+02 0.123690D+02 xx 0.525911D+02 0.779319D+01 0.867110D+01 yx 0.460057D+01 0.681734D+00 0.758532D+00 yy 0.126819D+03 0.187927D+02 0.209097D+02 zx -0.626843D-04 -0.928885D-05 -0.103352D-04 zy 0.115009D-02 0.170426D-03 0.189624D-03 zz 0.518626D+02 0.768524D+01 0.855098D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C6H6O4\BESSELMAN\26-Apr-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C6H6O4 dimethyl 2-butynedioate C2\\0,1\C,-0.0066707519,-0.00528033 37,0.0003368805\O,-0.1760388563,-1.4365040084,-0.0135430611\C,0.627726 3088,-2.0946695,-0.8666193583\C,0.38413075,-3.5232750508,-0.8110484154 \C,0.2405981912,-4.7255587787,-0.811415792\C,-0.0029140823,-6.15414026 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THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 4 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 4 minutes 21.8 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 06:59:34 2024.