Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135307/Gau-1958503.inp" -scrdir="/scratch/webmo-1704971/135307/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1958505. 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 25-May-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C4H4O4 fumari acid Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 H 9 B9 8 A8 1 D7 0 O 8 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.33283 B2 1.48058 B3 1.35308 B4 0.96969 B5 1.20671 B6 1.08178 B7 1.48058 B8 1.35308 B9 0.96969 B10 1.20671 B11 1.08178 A1 124.03966 A2 113.81874 A3 106.82146 A4 123.27763 A5 121.64786 A6 124.03966 A7 113.81874 A8 106.82146 A9 123.27763 A10 121.64786 D1 0. D2 180. D3 180. D4 180. D5 180. D6 -180. D7 180. D8 0. D9 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3328 estimate D2E/DX2 ! ! R2 R(1,8) 1.4806 estimate D2E/DX2 ! ! R3 R(1,12) 1.0818 estimate D2E/DX2 ! ! R4 R(2,3) 1.4806 estimate D2E/DX2 ! ! R5 R(2,7) 1.0818 estimate D2E/DX2 ! ! R6 R(3,4) 1.3531 estimate D2E/DX2 ! ! R7 R(3,6) 1.2067 estimate D2E/DX2 ! ! R8 R(4,5) 0.9697 estimate D2E/DX2 ! ! R9 R(8,9) 1.3531 estimate D2E/DX2 ! ! R10 R(8,11) 1.2067 estimate D2E/DX2 ! ! R11 R(9,10) 0.9697 estimate D2E/DX2 ! ! A1 A(2,1,8) 124.0397 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.6479 estimate D2E/DX2 ! ! A3 A(8,1,12) 114.3125 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.0397 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.6479 estimate D2E/DX2 ! ! A6 A(3,2,7) 114.3125 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.8187 estimate D2E/DX2 ! ! A8 A(2,3,6) 123.2776 estimate D2E/DX2 ! ! A9 A(4,3,6) 122.9036 estimate D2E/DX2 ! ! A10 A(3,4,5) 106.8215 estimate D2E/DX2 ! ! A11 A(1,8,9) 113.8187 estimate D2E/DX2 ! ! A12 A(1,8,11) 123.2776 estimate D2E/DX2 ! ! A13 A(9,8,11) 122.9036 estimate D2E/DX2 ! ! A14 A(8,9,10) 106.8215 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,8,11) 0.0 estimate D2E/DX2 ! ! D7 D(12,1,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(12,1,8,11) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(6,3,4,5) 0.0 estimate D2E/DX2 ! ! D15 D(1,8,9,10) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 51 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.332834 3 6 0 1.226886 0.000000 2.161615 4 8 0 2.372591 0.000000 1.441756 5 1 0 3.104016 0.000000 2.078402 6 8 0 1.210838 0.000000 3.368213 7 1 0 -0.920905 0.000000 1.900440 8 6 0 -1.226886 0.000000 -0.828781 9 8 0 -0.986789 0.000000 -2.160393 10 1 0 -1.850464 0.000000 -2.601263 11 8 0 -2.340258 0.000000 -0.363442 12 1 0 0.920905 0.000000 -0.567606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332834 0.000000 3 C 2.485524 1.480584 0.000000 4 O 2.776301 2.375090 1.353085 0.000000 5 H 3.735595 3.192301 1.878973 0.969691 0.000000 6 O 3.579244 2.368311 1.206705 2.249647 2.290794 7 H 2.111809 1.081778 2.163613 3.325283 4.028854 8 C 1.480584 2.485524 3.868264 4.255770 5.216170 9 O 2.375090 3.629930 4.855936 4.925537 5.890846 10 H 3.192301 4.347566 5.670546 5.846383 6.815140 11 O 2.368311 2.890356 4.370404 5.046750 5.966801 12 H 1.081778 2.111809 2.746319 2.478896 3.430354 6 7 8 9 10 6 O 0.000000 7 H 2.588182 0.000000 8 C 4.853582 2.746319 0.000000 9 O 5.949375 4.061367 1.353085 0.000000 10 H 6.708667 4.596673 1.878973 0.969691 0.000000 11 O 5.151265 2.672026 1.206705 2.249647 2.290794 12 H 3.946484 3.079531 2.163613 2.485211 3.437477 11 12 11 O 0.000000 12 H 3.267548 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240807 0.535850 0.000000 2 6 0 0.417097 -0.623292 -0.000000 3 6 0 -0.240807 -1.949674 -0.000000 4 8 0 -1.592538 -1.889160 -0.000000 5 1 0 -1.914388 -2.803880 -0.000000 6 8 0 0.368742 -2.991109 -0.000000 7 1 0 1.498169 -0.662358 -0.000000 8 6 0 0.417097 1.862232 0.000000 9 8 0 -0.449012 2.901796 0.000000 10 1 0 0.084492 3.711533 0.000000 11 8 0 1.615073 2.007110 0.000000 12 1 0 -1.321879 0.574915 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7691574 0.9525126 0.8175342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.5739588797 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 240 RedAO= T EigKep= 1.56D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. SCF Done: E(RB3LYP) = -455.896413083 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0034 ********************************************************************** 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') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19736 -19.19379 -19.13818 -19.13520 -10.33143 Alpha occ. eigenvalues -- -10.33126 -10.22562 -10.22462 -1.13596 -1.13481 Alpha occ. eigenvalues -- -1.04596 -1.04584 -0.84105 -0.73169 -0.65284 Alpha occ. eigenvalues -- -0.60572 -0.54257 -0.52134 -0.50639 -0.50286 Alpha occ. eigenvalues -- -0.48216 -0.47279 -0.44334 -0.43004 -0.41341 Alpha occ. eigenvalues -- -0.35587 -0.35105 -0.31875 -0.31389 -0.30412 Alpha virt. eigenvalues -- -0.11023 -0.01153 -0.00462 0.00675 0.03038 Alpha virt. eigenvalues -- 0.03317 0.04648 0.05662 0.06002 0.07425 Alpha virt. eigenvalues -- 0.07694 0.07871 0.08242 0.11683 0.12221 Alpha virt. eigenvalues -- 0.13277 0.14168 0.14585 0.15333 0.16782 Alpha virt. eigenvalues -- 0.17304 0.18854 0.19417 0.19486 0.20184 Alpha virt. eigenvalues -- 0.21403 0.23362 0.23846 0.25816 0.26384 Alpha virt. eigenvalues -- 0.26896 0.26986 0.27984 0.28023 0.28219 Alpha virt. eigenvalues -- 0.29699 0.30008 0.31980 0.34223 0.35285 Alpha virt. eigenvalues -- 0.37791 0.38435 0.39857 0.42026 0.44831 Alpha virt. eigenvalues -- 0.47934 0.49133 0.51084 0.52209 0.52295 Alpha virt. eigenvalues -- 0.54247 0.54598 0.57849 0.58268 0.60815 Alpha virt. eigenvalues -- 0.61115 0.61942 0.64933 0.65619 0.67197 Alpha virt. eigenvalues -- 0.70082 0.71817 0.73826 0.75435 0.76708 Alpha virt. eigenvalues -- 0.79498 0.80799 0.82488 0.83568 0.91377 Alpha virt. eigenvalues -- 0.92186 0.95613 0.98252 0.99015 1.00294 Alpha virt. eigenvalues -- 1.01708 1.03701 1.05348 1.06710 1.07292 Alpha virt. eigenvalues -- 1.08376 1.11582 1.12607 1.12868 1.12933 Alpha virt. eigenvalues -- 1.16611 1.17999 1.21783 1.22257 1.23048 Alpha virt. eigenvalues -- 1.27241 1.29197 1.32390 1.37116 1.40273 Alpha virt. eigenvalues -- 1.44807 1.48231 1.49851 1.51082 1.53736 Alpha virt. eigenvalues -- 1.55044 1.56305 1.56335 1.58599 1.62045 Alpha virt. eigenvalues -- 1.68701 1.70067 1.75822 1.76667 1.80171 Alpha virt. eigenvalues -- 1.81053 1.84928 1.90763 1.92119 1.94853 Alpha virt. eigenvalues -- 1.98496 2.04085 2.07823 2.08461 2.14780 Alpha virt. eigenvalues -- 2.19345 2.24153 2.26489 2.29128 2.34414 Alpha virt. eigenvalues -- 2.46546 2.50269 2.55627 2.58203 2.61063 Alpha virt. eigenvalues -- 2.63598 2.66177 2.69738 2.71590 2.73493 Alpha virt. eigenvalues -- 2.75787 2.81327 2.85459 2.86197 2.91162 Alpha virt. eigenvalues -- 2.95040 2.96962 3.09923 3.14598 3.17395 Alpha virt. eigenvalues -- 3.20993 3.23381 3.26846 3.31854 3.32908 Alpha virt. eigenvalues -- 3.33947 3.35388 3.44495 3.45696 3.47485 Alpha virt. eigenvalues -- 3.51004 3.54080 3.56696 3.64134 3.64741 Alpha virt. eigenvalues -- 3.66991 3.70939 3.75728 3.87198 3.88691 Alpha virt. eigenvalues -- 3.94879 3.97216 4.31924 4.39427 4.84260 Alpha virt. eigenvalues -- 4.92786 4.94048 5.02609 5.02857 5.19621 Alpha virt. eigenvalues -- 5.22855 5.46078 5.47695 5.78475 5.83257 Alpha virt. eigenvalues -- 6.08597 6.09211 6.72785 6.72879 6.77819 Alpha virt. eigenvalues -- 6.78845 6.84636 6.84914 6.93181 6.94060 Alpha virt. eigenvalues -- 6.97878 6.98776 7.04227 7.06364 7.12418 Alpha virt. eigenvalues -- 7.14450 7.20220 7.21113 7.27898 7.28579 Alpha virt. eigenvalues -- 7.34339 7.35408 23.78610 24.00636 24.02466 Alpha virt. eigenvalues -- 24.15222 49.90307 49.91102 50.00640 50.00826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.905092 0.090321 0.171900 -0.053363 0.006742 0.044539 2 C 0.090321 5.488557 0.025811 -0.002565 -0.011083 -0.097789 3 C 0.171900 0.025811 4.891706 0.229337 0.009121 0.371570 4 O -0.053363 -0.002565 0.229337 8.061372 0.242535 -0.079593 5 H 0.006742 -0.011083 0.009121 0.242535 0.428566 0.014708 6 O 0.044539 -0.097789 0.371570 -0.079593 0.014708 8.192650 7 H -0.059558 0.455721 -0.068409 0.007857 -0.000449 0.003557 8 C -0.458623 0.076821 -0.088205 0.036842 -0.004022 0.005772 9 O 0.126134 -0.011016 0.004228 0.000493 -0.000015 0.000028 10 H -0.066522 0.007770 -0.000082 -0.000042 -0.000000 0.000005 11 O -0.019260 -0.033469 0.039853 -0.000045 0.000038 0.000345 12 H 0.393351 -0.042564 -0.009876 0.001535 -0.000174 0.000299 7 8 9 10 11 12 1 C -0.059558 -0.458623 0.126134 -0.066522 -0.019260 0.393351 2 C 0.455721 0.076821 -0.011016 0.007770 -0.033469 -0.042564 3 C -0.068409 -0.088205 0.004228 -0.000082 0.039853 -0.009876 4 O 0.007857 0.036842 0.000493 -0.000042 -0.000045 0.001535 5 H -0.000449 -0.004022 -0.000015 -0.000000 0.000038 -0.000174 6 O 0.003557 0.005772 0.000028 0.000005 0.000345 0.000299 7 H 0.508755 -0.000119 0.000594 -0.000092 0.000898 0.005133 8 C -0.000119 5.450683 0.113911 0.047736 0.351120 -0.015887 9 O 0.000594 0.113911 8.008707 0.246351 -0.088313 0.006788 10 H -0.000092 0.047736 0.246351 0.435042 0.026005 -0.000363 11 O 0.000898 0.351120 -0.088313 0.026005 8.193637 0.003137 12 H 0.005133 -0.015887 0.006788 -0.000363 0.003137 0.520423 Mulliken charges: 1 1 C -0.080752 2 C 0.053486 3 C 0.423047 4 O -0.444364 5 H 0.314033 6 O -0.456092 7 H 0.146113 8 C 0.483972 9 O -0.407888 10 H 0.304192 11 O -0.473946 12 H 0.138199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057447 2 C 0.199599 3 C 0.423047 4 O -0.130331 6 O -0.456092 8 C 0.483972 9 O -0.103696 11 O -0.473946 Electronic spatial extent (au): = 1258.6852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5395 Y= 1.2625 Z= -0.0000 Tot= 2.8360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3402 YY= -42.4781 ZZ= -45.4533 XY= 4.4003 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9163 YY= 2.9458 ZZ= -0.0294 XY= 4.4003 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8382 YYY= 56.6543 ZZZ= -0.0000 XYY= -26.3300 XXY= -21.4925 XXZ= -0.0000 XZZ= -0.0794 YZZ= 0.0380 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0616 YYYY= -1040.4222 ZZZZ= -43.4616 XXXY= -80.0644 XXXZ= -0.0000 YYYX= 14.9716 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -238.2209 XXZZ= -53.6308 YYZZ= -204.3016 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -26.7749 N-N= 3.425739588797D+02 E-N=-1.755961591172D+03 KE= 4.543445085459D+02 Symmetry A' KE= 4.353887899166D+02 Symmetry A" KE= 1.895571862933D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009842910 -0.000000000 -0.011031028 2 6 -0.002922378 0.000000000 -0.002572804 3 6 -0.000154635 -0.000000000 -0.000612578 4 8 0.000485983 -0.000000000 0.000004095 5 1 -0.000008197 0.000000000 0.000063807 6 8 -0.000097165 -0.000000000 -0.000316352 7 1 -0.001322414 0.000000000 -0.000716823 8 6 -0.010050832 0.000000000 0.011334125 9 8 0.005300772 -0.000000000 0.003812410 10 1 -0.000546166 0.000000000 0.000217510 11 8 -0.003906670 0.000000000 -0.003044057 12 1 0.003378793 -0.000000000 0.002861694 ------------------------------------------------------------------- Cartesian Forces: Max 0.011334125 RMS 0.003920500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011933690 RMS 0.003519875 Search for a local minimum. Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01023 0.01023 0.01450 0.01450 0.02066 Eigenvalues --- 0.02066 0.02312 0.02312 0.02977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.34503 Eigenvalues --- 0.34503 0.35780 0.35780 0.53440 0.53440 Eigenvalues --- 0.54370 0.54370 0.58841 1.01525 1.01525 RFO step: Lambda=-2.11335934D-03 EMin= 1.02278847D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02609279 RMS(Int)= 0.00031368 Iteration 2 RMS(Cart)= 0.00054177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51869 -0.00415 0.00000 -0.00703 -0.00703 2.51166 R2 2.79790 0.00073 0.00000 0.00210 0.00210 2.80000 R3 2.04426 0.00137 0.00000 0.00382 0.00382 2.04808 R4 2.79790 -0.00029 0.00000 -0.00085 -0.00085 2.79705 R5 2.04426 0.00075 0.00000 0.00208 0.00208 2.04635 R6 2.55696 0.00037 0.00000 0.00068 0.00068 2.55764 R7 2.28034 -0.00032 0.00000 -0.00031 -0.00031 2.28003 R8 1.83245 0.00004 0.00000 0.00007 0.00007 1.83252 R9 2.55696 -0.00312 0.00000 -0.00572 -0.00572 2.55124 R10 2.28034 0.00243 0.00000 0.00239 0.00239 2.28273 R11 1.83245 0.00039 0.00000 0.00072 0.00072 1.83317 A1 2.16490 -0.01057 0.00000 -0.04760 -0.04760 2.11730 A2 2.12316 0.00098 0.00000 -0.00274 -0.00274 2.12042 A3 1.99513 0.00959 0.00000 0.05034 0.05034 2.04546 A4 2.16490 0.00007 0.00000 0.00031 0.00031 2.16521 A5 2.12316 -0.00137 0.00000 -0.00838 -0.00838 2.11478 A6 1.99513 0.00130 0.00000 0.00807 0.00807 2.00320 A7 1.98651 0.00067 0.00000 0.00267 0.00267 1.98918 A8 2.15160 -0.00045 0.00000 -0.00179 -0.00179 2.14981 A9 2.14507 -0.00022 0.00000 -0.00088 -0.00088 2.14420 A10 1.86439 -0.00010 0.00000 -0.00060 -0.00060 1.86379 A11 1.98651 -0.01193 0.00000 -0.04733 -0.04733 1.93918 A12 2.15160 0.01089 0.00000 0.04318 0.04318 2.19478 A13 2.14507 0.00105 0.00000 0.00415 0.00415 2.14923 A14 1.86439 -0.00081 0.00000 -0.00500 -0.00500 1.85939 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011934 0.000450 NO RMS Force 0.003520 0.000300 NO Maximum Displacement 0.078010 0.001800 NO RMS Displacement 0.026260 0.001200 NO Predicted change in Energy=-1.066415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018984 -0.000000 -0.020487 2 6 0 0.004919 0.000000 1.308552 3 6 0 1.222336 -0.000000 2.150393 4 8 0 2.378002 -0.000000 1.445949 5 1 0 3.100364 -0.000000 2.092912 6 8 0 1.190989 0.000000 3.356527 7 1 0 -0.927530 0.000000 1.859158 8 6 0 -1.238676 0.000000 -0.803887 9 8 0 -0.985417 -0.000000 -2.129977 10 1 0 -1.847074 -0.000000 -2.575610 11 8 0 -2.356066 0.000000 -0.344943 12 1 0 0.949103 -0.000000 -0.576813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329114 0.000000 3 C 2.482091 1.480135 0.000000 4 O 2.777661 2.377057 1.353442 0.000000 5 H 3.736490 3.193274 1.878908 0.969726 0.000000 6 O 3.574608 2.366635 1.206541 2.249290 2.289637 7 H 2.104508 1.082880 2.169502 3.331259 4.034671 8 C 1.481696 2.451312 3.845042 4.259357 5.217156 9 O 2.336401 3.578303 4.816195 4.909158 5.875917 10 H 3.163989 4.303092 5.635280 5.833027 6.802371 11 O 2.397109 2.882412 4.362529 5.061491 5.976267 12 H 1.083799 2.108574 2.740859 2.476554 3.428608 6 7 8 9 10 6 O 0.000000 7 H 2.594270 0.000000 8 C 4.817916 2.681161 0.000000 9 O 5.902412 3.989555 1.350057 0.000000 10 H 6.664839 4.529098 1.873273 0.970073 0.000000 11 O 5.126644 2.626552 1.207969 2.250561 2.288001 12 H 3.940770 3.075013 2.199532 2.480864 3.437121 11 12 11 O 0.000000 12 H 3.313292 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.608527 -0.000000 2 6 0 0.086891 -0.717743 -0.000000 3 6 0 -1.082553 -1.625047 0.000000 4 8 0 -2.275094 -0.985006 0.000000 5 1 0 -2.960909 -1.670590 0.000000 6 8 0 -0.985143 -2.827650 0.000000 7 1 0 1.048118 -1.216412 -0.000000 8 6 0 1.212830 1.459684 -0.000000 9 8 0 0.887267 2.769899 -0.000000 10 1 0 1.723202 3.262091 -0.000000 11 8 0 2.353696 1.062676 -0.000000 12 1 0 -0.959214 1.113035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7255928 0.9621948 0.8237606 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.1785122889 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 240 RedAO= T EigKep= 1.57D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135307/Gau-1958505.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.973327 -0.000000 0.000000 0.229422 Ang= 26.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.897515109 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0034 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 0.003203582 -0.000000000 -0.003319686 2 6 -0.000039106 0.000000000 0.002327972 3 6 -0.000764567 0.000000000 0.000565263 4 8 0.000051328 -0.000000000 -0.000308772 5 1 -0.000030320 0.000000000 0.000027659 6 8 0.000320846 -0.000000000 0.000266011 7 1 -0.000152406 -0.000000000 -0.000333184 8 6 -0.003822891 0.000000000 0.004442725 9 8 -0.000479436 -0.000000000 -0.001639182 10 1 -0.000118199 -0.000000000 -0.001174851 11 8 0.002765758 -0.000000000 -0.001494242 12 1 -0.000934589 0.000000000 0.000640287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442725 RMS 0.001470495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126078 RMS 0.000968588 Search for a local minimum. Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-1.07D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 5.0454D-01 2.8797D-01 Trust test= 1.03D+00 RLast= 9.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01023 0.01435 0.01451 0.02041 Eigenvalues --- 0.02058 0.02312 0.02312 0.02977 0.15037 Eigenvalues --- 0.16000 0.16000 0.16485 0.19412 0.22064 Eigenvalues --- 0.24760 0.25000 0.25000 0.26468 0.34501 Eigenvalues --- 0.34594 0.35776 0.36102 0.53434 0.53440 Eigenvalues --- 0.54367 0.55338 0.60832 1.01525 1.03008 RFO step: Lambda=-1.05911345D-04 EMin= 1.02278847D-02 Quartic linear search produced a step of 0.03996. Iteration 1 RMS(Cart)= 0.00906067 RMS(Int)= 0.00002750 Iteration 2 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51166 0.00255 -0.00028 0.00444 0.00416 2.51582 R2 2.80000 0.00133 0.00008 0.00404 0.00412 2.80412 R3 2.04808 -0.00113 0.00015 -0.00325 -0.00310 2.04499 R4 2.79705 -0.00003 -0.00003 -0.00011 -0.00015 2.79690 R5 2.04635 -0.00004 0.00008 -0.00009 -0.00001 2.04634 R6 2.55764 0.00016 0.00003 0.00032 0.00035 2.55798 R7 2.28003 0.00026 -0.00001 0.00026 0.00025 2.28028 R8 1.83252 -0.00000 0.00000 -0.00001 -0.00000 1.83251 R9 2.55124 0.00265 -0.00023 0.00502 0.00479 2.55603 R10 2.28273 -0.00313 0.00010 -0.00318 -0.00308 2.27965 R11 1.83317 0.00064 0.00003 0.00126 0.00129 1.83446 A1 2.11730 -0.00198 -0.00190 -0.00980 -0.01170 2.10561 A2 2.12042 0.00092 -0.00011 0.00420 0.00409 2.12451 A3 2.04546 0.00106 0.00201 0.00560 0.00761 2.05307 A4 2.16521 0.00070 0.00001 0.00332 0.00333 2.16854 A5 2.11478 -0.00072 -0.00033 -0.00415 -0.00449 2.11029 A6 2.00320 0.00002 0.00032 0.00083 0.00116 2.00435 A7 1.98918 -0.00059 0.00011 -0.00243 -0.00232 1.98686 A8 2.14981 0.00067 -0.00007 0.00276 0.00269 2.15250 A9 2.14420 -0.00008 -0.00004 -0.00034 -0.00037 2.14383 A10 1.86379 -0.00007 -0.00002 -0.00049 -0.00052 1.86327 A11 1.93918 0.00044 -0.00189 0.00137 -0.00052 1.93866 A12 2.19478 0.00016 0.00173 0.00107 0.00279 2.19757 A13 2.14923 -0.00060 0.00017 -0.00244 -0.00227 2.14695 A14 1.85939 0.00181 -0.00020 0.01173 0.01154 1.87092 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.021524 0.001800 NO RMS Displacement 0.009062 0.001200 NO Predicted change in Energy=-5.471159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027475 -0.000000 -0.027273 2 6 0 0.009733 0.000000 1.303923 3 6 0 1.221948 0.000000 2.153101 4 8 0 2.380409 -0.000000 1.452906 5 1 0 3.100000 -0.000000 2.102947 6 8 0 1.186515 0.000000 3.359253 7 1 0 -0.926671 0.000000 1.847768 8 6 0 -1.239011 0.000000 -0.800518 9 8 0 -0.996491 -0.000000 -2.131189 10 1 0 -1.857367 -0.000000 -2.579808 11 8 0 -2.352047 0.000000 -0.335328 12 1 0 0.955438 -0.000000 -0.584009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331315 0.000000 3 C 2.486121 1.480057 0.000000 4 O 2.779790 2.375353 1.353626 0.000000 5 H 3.738750 3.191894 1.878721 0.969723 0.000000 6 O 3.579377 2.368375 1.206673 2.249342 2.289046 7 H 2.103848 1.082875 2.170205 3.330570 4.034748 8 C 1.483878 2.447046 3.844501 4.263581 5.220835 9 O 2.339865 3.579453 4.824584 4.924347 5.891447 10 H 3.173021 4.309226 5.646469 5.849917 6.819361 11 O 2.399379 2.874917 4.354965 5.059043 5.972436 12 H 1.082160 2.111550 2.750054 2.485873 3.437859 6 7 8 9 10 6 O 0.000000 7 H 2.598103 0.000000 8 C 4.815275 2.666642 0.000000 9 O 5.908508 3.979570 1.352590 0.000000 10 H 6.673655 4.524337 1.883676 0.970756 0.000000 11 O 5.115794 2.607222 1.206338 2.250033 2.298347 12 H 3.950026 3.075040 2.205104 2.490742 3.448926 11 12 11 O 0.000000 12 H 3.316821 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.616565 -0.000000 2 6 0 0.071376 -0.712835 0.000000 3 6 0 -1.105632 -1.610176 0.000000 4 8 0 -2.291370 -0.957238 -0.000000 5 1 0 -2.984180 -1.635750 -0.000000 6 8 0 -1.021619 -2.813921 0.000000 7 1 0 1.028936 -1.218501 0.000000 8 6 0 1.234294 1.440222 0.000000 9 8 0 0.938344 2.760038 -0.000000 10 1 0 1.780441 3.242987 -0.000000 11 8 0 2.365173 1.020266 0.000000 12 1 0 -0.949647 1.135450 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7295298 0.9613259 0.8232050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.0614250957 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 240 RedAO= T EigKep= 1.59D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135307/Gau-1958505.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 -0.000000 -0.000000 0.007458 Ang= 0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.897574490 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0034 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 0.000541489 -0.000000000 -0.000123007 2 6 0.000133711 0.000000000 0.000490766 3 6 -0.000415861 0.000000000 0.000262987 4 8 0.000125742 -0.000000000 -0.000170069 5 1 0.000042786 -0.000000000 -0.000009565 6 8 0.000042998 -0.000000000 -0.000138998 7 1 -0.000073349 -0.000000000 -0.000205833 8 6 -0.002062222 0.000000000 0.000747672 9 8 0.000315117 -0.000000000 -0.001072219 10 1 0.000249406 0.000000000 0.000394990 11 8 0.001368894 -0.000000000 -0.000128715 12 1 -0.000268711 0.000000000 -0.000048008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062222 RMS 0.000504663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312658 RMS 0.000302331 Search for a local minimum. Step number 3 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.94D-05 DEPred=-5.47D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5831D-02 Trust test= 1.09D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01023 0.01023 0.01433 0.01449 0.02040 Eigenvalues --- 0.02055 0.02312 0.02312 0.02977 0.14206 Eigenvalues --- 0.16000 0.16240 0.17656 0.17699 0.22073 Eigenvalues --- 0.24781 0.25000 0.26209 0.26919 0.34330 Eigenvalues --- 0.34754 0.35782 0.35919 0.53285 0.53443 Eigenvalues --- 0.54044 0.54638 0.60219 0.98505 1.01639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02427347D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12079 -0.12079 Iteration 1 RMS(Cart)= 0.00252165 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51582 0.00023 0.00050 0.00021 0.00071 2.51653 R2 2.80412 0.00014 0.00050 0.00031 0.00080 2.80493 R3 2.04499 -0.00021 -0.00037 -0.00048 -0.00085 2.04413 R4 2.79690 -0.00020 -0.00002 -0.00063 -0.00065 2.79625 R5 2.04634 -0.00004 -0.00000 -0.00010 -0.00010 2.04623 R6 2.55798 0.00024 0.00004 0.00047 0.00051 2.55849 R7 2.28028 -0.00014 0.00003 -0.00016 -0.00013 2.28015 R8 1.83251 0.00003 -0.00000 0.00005 0.00005 1.83256 R9 2.55603 0.00077 0.00058 0.00131 0.00189 2.55792 R10 2.27965 -0.00131 -0.00037 -0.00128 -0.00165 2.27800 R11 1.83446 -0.00040 0.00016 -0.00087 -0.00071 1.83375 A1 2.10561 -0.00032 -0.00141 -0.00158 -0.00299 2.10261 A2 2.12451 0.00035 0.00049 0.00188 0.00238 2.12688 A3 2.05307 -0.00002 0.00092 -0.00030 0.00062 2.05369 A4 2.16854 0.00006 0.00040 0.00019 0.00060 2.16914 A5 2.11029 -0.00025 -0.00054 -0.00156 -0.00210 2.10819 A6 2.00435 0.00019 0.00014 0.00137 0.00151 2.00586 A7 1.98686 -0.00019 -0.00028 -0.00071 -0.00099 1.98587 A8 2.15250 0.00014 0.00033 0.00049 0.00081 2.15331 A9 2.14383 0.00005 -0.00004 0.00022 0.00018 2.14400 A10 1.86327 0.00007 -0.00006 0.00046 0.00040 1.86367 A11 1.93866 -0.00014 -0.00006 -0.00100 -0.00107 1.93759 A12 2.19757 -0.00040 0.00034 -0.00146 -0.00113 2.19645 A13 2.14695 0.00054 -0.00027 0.00247 0.00219 2.14915 A14 1.87092 -0.00043 0.00139 -0.00342 -0.00203 1.86889 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.007867 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-5.121563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029606 -0.000000 -0.028855 2 6 0 0.010522 0.000000 1.302701 3 6 0 1.221096 0.000000 2.153620 4 8 0 2.380218 -0.000000 1.453997 5 1 0 3.099690 -0.000000 2.104209 6 8 0 1.184712 0.000000 3.359673 7 1 0 -0.927519 0.000000 1.843605 8 6 0 -1.238779 -0.000000 -0.799801 9 8 0 -0.997306 -0.000000 -2.131680 10 1 0 -1.859168 -0.000000 -2.577582 11 8 0 -2.349556 0.000000 -0.331484 12 1 0 0.956418 -0.000000 -0.586630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331693 0.000000 3 C 2.486532 1.479713 0.000000 4 O 2.779249 2.374520 1.353897 0.000000 5 H 3.738366 3.191453 1.879244 0.969751 0.000000 6 O 3.579999 2.368513 1.206602 2.249630 2.289832 7 H 2.102902 1.082820 2.170865 3.330603 4.035632 8 C 1.484303 2.445663 3.843654 4.263419 5.220688 9 O 2.340175 3.579202 4.825463 4.925926 5.893058 10 H 3.172298 4.307243 5.645555 5.850301 6.819783 11 O 2.398332 2.870633 4.350321 5.055562 5.968826 12 H 1.081709 2.112887 2.753002 2.488245 3.440092 6 7 8 9 10 6 O 0.000000 7 H 2.599996 0.000000 8 C 4.813993 2.661669 0.000000 9 O 5.908989 3.975898 1.353591 0.000000 10 H 6.672047 4.518282 1.882920 0.970379 0.000000 11 O 5.110351 2.598693 1.205466 2.251507 2.299008 12 H 3.952901 3.074941 2.205523 2.490826 3.448393 11 12 11 O 0.000000 12 H 3.315805 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.618505 0.000000 2 6 0 0.068310 -0.711434 0.000000 3 6 0 -1.109970 -1.606536 -0.000000 4 8 0 -2.294170 -0.950255 -0.000000 5 1 0 -2.989106 -1.626628 -0.000000 6 8 0 -1.029012 -2.810420 -0.000000 7 1 0 1.025711 -1.217281 0.000000 8 6 0 1.239008 1.435828 0.000000 9 8 0 0.948449 2.757866 0.000000 10 1 0 1.793233 3.235334 0.000000 11 8 0 2.366344 1.008906 0.000000 12 1 0 -0.946804 1.141626 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7274107 0.9619154 0.8235933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.0906887123 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 240 RedAO= T EigKep= 1.59D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135307/Gau-1958505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001650 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 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) = -455.897579698 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0034 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 -0.000026706 0.000000000 0.000411785 2 6 0.000143093 -0.000000000 -0.000025629 3 6 -0.000161988 0.000000000 0.000115020 4 8 0.000112330 -0.000000000 -0.000044345 5 1 -0.000009244 -0.000000000 -0.000009110 6 8 0.000027475 -0.000000000 -0.000099707 7 1 -0.000027311 -0.000000000 -0.000062270 8 6 -0.000227213 0.000000000 0.000220393 9 8 -0.000044274 -0.000000000 -0.000212620 10 1 -0.000020634 0.000000000 -0.000008216 11 8 0.000222928 -0.000000000 -0.000191476 12 1 0.000011546 -0.000000000 -0.000093825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411785 RMS 0.000118335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279807 RMS 0.000083542 Search for a local minimum. Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.21D-06 DEPred=-5.12D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-03 DXNew= 5.0454D-01 2.0036D-02 Trust test= 1.02D+00 RLast= 6.68D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01023 0.01023 0.01434 0.01449 0.02041 Eigenvalues --- 0.02053 0.02312 0.02312 0.02977 0.13510 Eigenvalues --- 0.15951 0.16002 0.17483 0.19210 0.22079 Eigenvalues --- 0.24672 0.25000 0.26113 0.28748 0.33876 Eigenvalues --- 0.35187 0.35780 0.36249 0.49731 0.53442 Eigenvalues --- 0.54426 0.54861 0.61490 0.93152 1.01758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.47988977D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04174 -0.04365 0.00191 Iteration 1 RMS(Cart)= 0.00036489 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.07D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51653 -0.00013 0.00002 -0.00021 -0.00019 2.51635 R2 2.80493 0.00016 0.00003 0.00048 0.00051 2.80544 R3 2.04413 0.00006 -0.00003 0.00015 0.00012 2.04425 R4 2.79625 -0.00005 -0.00003 -0.00015 -0.00018 2.79607 R5 2.04623 -0.00001 -0.00000 -0.00002 -0.00003 2.04621 R6 2.55849 0.00012 0.00002 0.00023 0.00025 2.55874 R7 2.28015 -0.00010 -0.00001 -0.00010 -0.00011 2.28004 R8 1.83256 -0.00001 0.00000 -0.00002 -0.00002 1.83254 R9 2.55792 0.00021 0.00007 0.00042 0.00048 2.55840 R10 2.27800 -0.00028 -0.00006 -0.00031 -0.00037 2.27763 R11 1.83375 0.00002 -0.00003 0.00003 -0.00000 1.83375 A1 2.10261 0.00015 -0.00010 0.00056 0.00046 2.10307 A2 2.12688 0.00000 0.00009 0.00019 0.00028 2.12716 A3 2.05369 -0.00015 0.00001 -0.00075 -0.00074 2.05295 A4 2.16914 -0.00000 0.00002 -0.00000 0.00002 2.16915 A5 2.10819 -0.00007 -0.00008 -0.00048 -0.00056 2.10763 A6 2.00586 0.00007 0.00006 0.00048 0.00054 2.00640 A7 1.98587 -0.00001 -0.00004 -0.00004 -0.00008 1.98579 A8 2.15331 0.00003 0.00003 0.00014 0.00017 2.15348 A9 2.14400 -0.00002 0.00001 -0.00010 -0.00009 2.14391 A10 1.86367 0.00000 0.00002 0.00001 0.00003 1.86370 A11 1.93759 0.00011 -0.00004 0.00038 0.00033 1.93792 A12 2.19645 0.00005 -0.00005 0.00021 0.00016 2.19661 A13 2.14915 -0.00016 0.00010 -0.00059 -0.00049 2.14865 A14 1.86889 -0.00000 -0.00011 -0.00007 -0.00017 1.86872 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.739924D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3317 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.4843 -DE/DX = 0.0002 ! ! R3 R(1,12) 1.0817 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4797 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0828 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3539 -DE/DX = 0.0001 ! ! R7 R(3,6) 1.2066 -DE/DX = -0.0001 ! ! R8 R(4,5) 0.9698 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3536 -DE/DX = 0.0002 ! ! R10 R(8,11) 1.2055 -DE/DX = -0.0003 ! ! R11 R(9,10) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.4709 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 121.8615 -DE/DX = 0.0 ! ! A3 A(8,1,12) 117.6676 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.2825 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.7902 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 114.9273 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 113.7821 -DE/DX = 0.0 ! ! A8 A(2,3,6) 123.3756 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.8423 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.7804 -DE/DX = 0.0 ! ! A11 A(1,8,9) 111.0158 -DE/DX = 0.0001 ! ! A12 A(1,8,11) 125.8472 -DE/DX = 0.0 ! ! A13 A(9,8,11) 123.1371 -DE/DX = -0.0002 ! ! A14 A(8,9,10) 107.0795 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(12,1,8,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(6,3,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(1,8,9,10) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029606 -0.000000 -0.028855 2 6 0 0.010522 0.000000 1.302701 3 6 0 1.221096 0.000000 2.153620 4 8 0 2.380218 -0.000000 1.453997 5 1 0 3.099690 -0.000000 2.104209 6 8 0 1.184712 0.000000 3.359673 7 1 0 -0.927519 0.000000 1.843605 8 6 0 -1.238779 -0.000000 -0.799801 9 8 0 -0.997306 -0.000000 -2.131680 10 1 0 -1.859168 -0.000000 -2.577582 11 8 0 -2.349556 0.000000 -0.331484 12 1 0 0.956418 -0.000000 -0.586630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331693 0.000000 3 C 2.486532 1.479713 0.000000 4 O 2.779249 2.374520 1.353897 0.000000 5 H 3.738366 3.191453 1.879244 0.969751 0.000000 6 O 3.579999 2.368513 1.206602 2.249630 2.289832 7 H 2.102902 1.082820 2.170865 3.330603 4.035632 8 C 1.484303 2.445663 3.843654 4.263419 5.220688 9 O 2.340175 3.579202 4.825463 4.925926 5.893058 10 H 3.172298 4.307243 5.645555 5.850301 6.819783 11 O 2.398332 2.870633 4.350321 5.055562 5.968826 12 H 1.081709 2.112887 2.753002 2.488245 3.440092 6 7 8 9 10 6 O 0.000000 7 H 2.599996 0.000000 8 C 4.813993 2.661669 0.000000 9 O 5.908989 3.975898 1.353591 0.000000 10 H 6.672047 4.518282 1.882920 0.970379 0.000000 11 O 5.110351 2.598693 1.205466 2.251507 2.299008 12 H 3.952901 3.074941 2.205523 2.490826 3.448393 11 12 11 O 0.000000 12 H 3.315805 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.618505 0.000000 2 6 0 0.068310 -0.711434 -0.000000 3 6 0 -1.109970 -1.606536 -0.000000 4 8 0 -2.294170 -0.950255 -0.000000 5 1 0 -2.989106 -1.626628 -0.000000 6 8 0 -1.029012 -2.810420 -0.000000 7 1 0 1.025711 -1.217281 -0.000000 8 6 0 1.239008 1.435828 0.000000 9 8 0 0.948449 2.757866 0.000000 10 1 0 1.793233 3.235334 0.000000 11 8 0 2.366344 1.008906 0.000000 12 1 0 -0.946804 1.141626 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7274107 0.9619154 0.8235933 ********************************************************************** 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') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19560 -19.19370 -19.13800 -19.13691 -10.33133 Alpha occ. eigenvalues -- -10.33099 -10.22461 -10.22356 -1.13531 -1.13444 Alpha occ. eigenvalues -- -1.04647 -1.04568 -0.84212 -0.73072 -0.65204 Alpha occ. eigenvalues -- -0.60414 -0.54464 -0.51896 -0.50393 -0.50291 Alpha occ. eigenvalues -- -0.48206 -0.47247 -0.44153 -0.43022 -0.41562 Alpha occ. eigenvalues -- -0.35530 -0.35092 -0.31938 -0.31512 -0.30525 Alpha virt. eigenvalues -- -0.10910 -0.01130 -0.00434 0.00758 0.03083 Alpha virt. eigenvalues -- 0.03262 0.04645 0.05495 0.06009 0.07466 Alpha virt. eigenvalues -- 0.07748 0.07935 0.08196 0.11678 0.12233 Alpha virt. eigenvalues -- 0.13168 0.14293 0.14699 0.15367 0.16791 Alpha virt. eigenvalues -- 0.17464 0.18914 0.19395 0.19398 0.19910 Alpha virt. eigenvalues -- 0.21234 0.23483 0.23915 0.25967 0.26520 Alpha virt. eigenvalues -- 0.26860 0.27021 0.28032 0.28042 0.28422 Alpha virt. eigenvalues -- 0.29433 0.30060 0.31938 0.34359 0.35284 Alpha virt. eigenvalues -- 0.37955 0.38477 0.38961 0.42296 0.45397 Alpha virt. eigenvalues -- 0.47833 0.48874 0.51199 0.52191 0.52378 Alpha virt. eigenvalues -- 0.54165 0.54612 0.57823 0.58129 0.60411 Alpha virt. eigenvalues -- 0.61478 0.62137 0.64846 0.66031 0.67105 Alpha virt. eigenvalues -- 0.70183 0.72095 0.73746 0.75427 0.76571 Alpha virt. eigenvalues -- 0.79804 0.80984 0.81914 0.83482 0.90976 Alpha virt. eigenvalues -- 0.92359 0.96430 0.98206 0.98824 1.00413 Alpha virt. eigenvalues -- 1.01867 1.03664 1.05457 1.06924 1.07355 Alpha virt. eigenvalues -- 1.08567 1.12353 1.12598 1.12978 1.12996 Alpha virt. eigenvalues -- 1.16554 1.17901 1.22008 1.22414 1.23088 Alpha virt. eigenvalues -- 1.26977 1.28935 1.31931 1.36881 1.40304 Alpha virt. eigenvalues -- 1.44789 1.47128 1.49406 1.50467 1.53303 Alpha virt. eigenvalues -- 1.55227 1.56344 1.56479 1.57563 1.62024 Alpha virt. eigenvalues -- 1.69062 1.69803 1.75266 1.76853 1.79844 Alpha virt. eigenvalues -- 1.80962 1.85269 1.91067 1.92442 1.95515 Alpha virt. eigenvalues -- 1.98908 2.04071 2.07895 2.08303 2.15379 Alpha virt. eigenvalues -- 2.18379 2.24156 2.26303 2.29229 2.32979 Alpha virt. eigenvalues -- 2.47510 2.50325 2.55194 2.57486 2.59848 Alpha virt. eigenvalues -- 2.63246 2.65757 2.69553 2.71360 2.73587 Alpha virt. eigenvalues -- 2.75432 2.81443 2.86002 2.86065 2.91243 Alpha virt. eigenvalues -- 2.94901 2.96855 3.09566 3.13093 3.17509 Alpha virt. eigenvalues -- 3.20718 3.23033 3.27056 3.31908 3.32600 Alpha virt. eigenvalues -- 3.34093 3.36727 3.45400 3.45792 3.47576 Alpha virt. eigenvalues -- 3.51103 3.55540 3.57433 3.64385 3.64517 Alpha virt. eigenvalues -- 3.66815 3.70722 3.76535 3.87729 3.89295 Alpha virt. eigenvalues -- 3.95126 3.96689 4.31529 4.39363 4.84765 Alpha virt. eigenvalues -- 4.92833 4.94167 5.02602 5.02859 5.19640 Alpha virt. eigenvalues -- 5.22716 5.45869 5.47923 5.78180 5.83605 Alpha virt. eigenvalues -- 6.08832 6.09728 6.72785 6.72893 6.77889 Alpha virt. eigenvalues -- 6.78872 6.84395 6.84989 6.92907 6.94063 Alpha virt. eigenvalues -- 6.98133 6.99007 7.04280 7.06382 7.12650 Alpha virt. eigenvalues -- 7.14492 7.20173 7.20917 7.27866 7.28588 Alpha virt. eigenvalues -- 7.34275 7.35314 23.77950 24.00618 24.01624 Alpha virt. eigenvalues -- 24.15556 49.90634 49.91073 50.00453 50.00873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.787410 0.099587 0.176490 -0.059358 0.008847 0.038908 2 C 0.099587 5.475868 -0.027303 0.009560 -0.015547 -0.088289 3 C 0.176490 -0.027303 4.936989 0.225370 0.009636 0.370974 4 O -0.059358 0.009560 0.225370 8.063014 0.243741 -0.080979 5 H 0.008847 -0.015547 0.009636 0.243741 0.428016 0.015765 6 O 0.038908 -0.088289 0.370974 -0.080979 0.015765 8.190199 7 H -0.060213 0.457338 -0.066898 0.007799 -0.000444 0.003688 8 C -0.332232 0.104855 -0.074939 0.033337 -0.003116 0.005117 9 O 0.113300 -0.021261 0.004617 0.000381 -0.000015 0.000040 10 H -0.058968 0.009652 0.000023 -0.000034 0.000000 0.000005 11 O -0.007462 -0.036680 0.042705 -0.000064 0.000038 0.000333 12 H 0.391682 -0.038141 -0.008977 0.001761 -0.000104 0.000297 7 8 9 10 11 12 1 C -0.060213 -0.332232 0.113300 -0.058968 -0.007462 0.391682 2 C 0.457338 0.104855 -0.021261 0.009652 -0.036680 -0.038141 3 C -0.066898 -0.074939 0.004617 0.000023 0.042705 -0.008977 4 O 0.007799 0.033337 0.000381 -0.000034 -0.000064 0.001761 5 H -0.000444 -0.003116 -0.000015 0.000000 0.000038 -0.000104 6 O 0.003688 0.005117 0.000040 0.000005 0.000333 0.000297 7 H 0.506493 -0.002219 0.000704 -0.000118 0.001017 0.004967 8 C -0.002219 5.282271 0.125398 0.038522 0.344235 -0.013220 9 O 0.000704 0.125398 8.014850 0.245259 -0.084562 0.006968 10 H -0.000118 0.038522 0.245259 0.437407 0.026043 -0.000391 11 O 0.001017 0.344235 -0.084562 0.026043 8.184071 0.002304 12 H 0.004967 -0.013220 0.006968 -0.000391 0.002304 0.513962 Mulliken charges: 1 1 C -0.097991 2 C 0.070363 3 C 0.411314 4 O -0.444528 5 H 0.313183 6 O -0.456057 7 H 0.147888 8 C 0.491992 9 O -0.405677 10 H 0.302600 11 O -0.471979 12 H 0.138891 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040901 2 C 0.218250 3 C 0.411314 4 O -0.131345 6 O -0.456057 8 C 0.491992 9 O -0.103076 11 O -0.471979 Electronic spatial extent (au): = 1250.3810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7069 Y= 2.3060 Z= 0.0000 Tot= 2.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4032 YY= -47.3377 ZZ= -45.4559 XY= 5.1078 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9957 YY= -1.9388 ZZ= -0.0570 XY= 5.1078 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4223 YYY= 56.1660 ZZZ= 0.0000 XYY= 21.6417 XXY= -7.3822 XXZ= -0.0000 XZZ= 0.0208 YZZ= -0.0377 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.2063 YYYY= -875.6182 ZZZZ= -43.4624 XXXY= -170.0825 XXXZ= -0.0000 YYYX= -175.3679 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -170.1065 XXZZ= -107.9995 YYZZ= -148.3034 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -76.2999 N-N= 3.430906887123D+02 E-N=-1.757016703745D+03 KE= 4.543524012345D+02 Symmetry A' KE= 4.353944585303D+02 Symmetry A" KE= 1.895794270418D+01 B after Tr= 0.007064 0.000000 -0.008397 Rot= 1.000000 -0.000000 0.000966 -0.000000 Ang= 0.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 O,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 H,9,B9,8,A8,1,D7,0 O,8,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.33169273 B2=1.47971268 B3=1.35389682 B4=0.9697508 B5=1.20660215 B6=1.08282001 B7=1.48430343 B8=1.35359112 B9=0.97037887 B10=1.20546565 B11=1.08170899 A1=124.28251071 A2=113.78207533 A3=106.78042255 A4=123.37563609 A5=120.79018676 A6=120.47089614 A7=111.01575166 A8=107.07953497 A9=125.84715805 A10=121.86149375 D1=0. D2=180. D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H4O4\BESSELMAN\25-May -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4O4 fum ari acid Cs\\0,1\C,0.0296056147,0.,-0.0288547856\C,0.0105223495,0.,1.3 027012034\C,1.2210955148,0.,2.1536196597\O,2.3802178225,0.,1.453996848 9\H,3.0996899717,0.,2.1042094615\O,1.1847116957,0.,3.3596731249\H,-0.9 275190817,0.,1.8436054826\C,-1.2387785203,0.,-0.7998011946\O,-0.997306 0573,0.,-2.131679553\H,-1.8591678964,0.,-2.5775823722\O,-2.3495560208, 0.,-0.3314842398\H,0.9564180084,0.,-0.5866299515\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-455.8975797\RMSD=8.293e-09\RMSF=1.183e-04\Dipole=0 .6375372,0.,-0.9314676\Quadrupole=1.7604423,-0.0423504,-1.7180919,0.,3 .6790337,0.\PG=CS [SG(C4H4O4)]\\@ The archive entry for this job was punched. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 6 minutes 1.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 4.1 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 14:24:35 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135307/Gau-1958505.chk" --------------------- C4H4O4 fumari acid Cs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0296056147,0.,-0.0288547856 C,0,0.0105223495,0.,1.3027012034 C,0,1.2210955148,0.,2.1536196597 O,0,2.3802178225,0.,1.4539968489 H,0,3.0996899717,0.,2.1042094615 O,0,1.1847116957,0.,3.3596731249 H,0,-0.9275190817,0.,1.8436054826 C,0,-1.2387785203,0.,-0.7998011946 O,0,-0.9973060573,0.,-2.131679553 H,0,-1.8591678964,0.,-2.5775823722 O,0,-2.3495560208,0.,-0.3314842398 H,0,0.9564180084,0.,-0.5866299515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3317 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4843 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4797 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3539 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.2066 calculate D2E/DX2 analytically ! ! R8 R(4,5) 0.9698 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.3536 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.2055 calculate D2E/DX2 analytically ! ! R11 R(9,10) 0.9704 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 120.4709 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.8615 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 117.6676 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.2825 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.7902 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 114.9273 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 113.7821 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 123.3756 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 122.8423 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 106.7804 calculate D2E/DX2 analytically ! ! A11 A(1,8,9) 111.0158 calculate D2E/DX2 analytically ! ! A12 A(1,8,11) 125.8472 calculate D2E/DX2 analytically ! ! A13 A(9,8,11) 123.1371 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 107.0795 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,11) 0.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,8,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,8,11) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,8,9,10) 0.0 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 0.029606 -0.000000 -0.028855 2 6 0 0.010522 0.000000 1.302701 3 6 0 1.221096 0.000000 2.153620 4 8 0 2.380218 -0.000000 1.453997 5 1 0 3.099690 -0.000000 2.104209 6 8 0 1.184712 0.000000 3.359673 7 1 0 -0.927519 0.000000 1.843605 8 6 0 -1.238779 -0.000000 -0.799801 9 8 0 -0.997306 -0.000000 -2.131680 10 1 0 -1.859168 -0.000000 -2.577582 11 8 0 -2.349556 0.000000 -0.331484 12 1 0 0.956418 -0.000000 -0.586630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331693 0.000000 3 C 2.486532 1.479713 0.000000 4 O 2.779249 2.374520 1.353897 0.000000 5 H 3.738366 3.191453 1.879244 0.969751 0.000000 6 O 3.579999 2.368513 1.206602 2.249630 2.289832 7 H 2.102902 1.082820 2.170865 3.330603 4.035632 8 C 1.484303 2.445663 3.843654 4.263419 5.220688 9 O 2.340175 3.579202 4.825463 4.925926 5.893058 10 H 3.172298 4.307243 5.645555 5.850301 6.819783 11 O 2.398332 2.870633 4.350321 5.055562 5.968826 12 H 1.081709 2.112887 2.753002 2.488245 3.440092 6 7 8 9 10 6 O 0.000000 7 H 2.599996 0.000000 8 C 4.813993 2.661669 0.000000 9 O 5.908989 3.975898 1.353591 0.000000 10 H 6.672047 4.518282 1.882920 0.970379 0.000000 11 O 5.110351 2.598693 1.205466 2.251507 2.299008 12 H 3.952901 3.074941 2.205523 2.490826 3.448393 11 12 11 O 0.000000 12 H 3.315805 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.618505 -0.000000 2 6 0 0.068310 -0.711434 0.000000 3 6 0 -1.109970 -1.606536 -0.000000 4 8 0 -2.294170 -0.950255 -0.000000 5 1 0 -2.989106 -1.626628 -0.000000 6 8 0 -1.029012 -2.810420 0.000000 7 1 0 1.025711 -1.217281 0.000000 8 6 0 1.239008 1.435828 0.000000 9 8 0 0.948449 2.757866 -0.000000 10 1 0 1.793233 3.235334 -0.000000 11 8 0 2.366344 1.008906 0.000000 12 1 0 -0.946804 1.141626 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7274107 0.9619154 0.8235933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.0906887123 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 240 RedAO= T EigKep= 1.59D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135307/Gau-1958505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 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) = -455.897579698 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 240 NOA= 30 NOB= 30 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.67933100D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.62D-14 2.56D-09 XBig12= 1.04D+02 6.69D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.62D-14 2.56D-09 XBig12= 3.28D+01 1.21D+00. 36 vectors produced by pass 2 Test12= 1.62D-14 2.56D-09 XBig12= 1.13D+00 1.43D-01. 36 vectors produced by pass 3 Test12= 1.62D-14 2.56D-09 XBig12= 6.11D-03 1.01D-02. 36 vectors produced by pass 4 Test12= 1.62D-14 2.56D-09 XBig12= 2.30D-05 5.86D-04. 36 vectors produced by pass 5 Test12= 1.62D-14 2.56D-09 XBig12= 3.49D-08 3.18D-05. 14 vectors produced by pass 6 Test12= 1.62D-14 2.56D-09 XBig12= 3.82D-11 6.93D-07. 2 vectors produced by pass 7 Test12= 1.62D-14 2.56D-09 XBig12= 4.33D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.47D-15 Solved reduced A of dimension 232 with 39 vectors. Isotropic polarizability for W= 0.000000 65.54 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') Virtual (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19560 -19.19370 -19.13800 -19.13691 -10.33133 Alpha occ. eigenvalues -- -10.33099 -10.22461 -10.22356 -1.13531 -1.13444 Alpha occ. eigenvalues -- -1.04647 -1.04568 -0.84212 -0.73072 -0.65204 Alpha occ. eigenvalues -- -0.60414 -0.54464 -0.51896 -0.50393 -0.50291 Alpha occ. eigenvalues -- -0.48206 -0.47247 -0.44153 -0.43022 -0.41562 Alpha occ. eigenvalues -- -0.35530 -0.35092 -0.31938 -0.31512 -0.30525 Alpha virt. eigenvalues -- -0.10910 -0.01130 -0.00434 0.00758 0.03083 Alpha virt. eigenvalues -- 0.03262 0.04645 0.05495 0.06009 0.07466 Alpha virt. eigenvalues -- 0.07748 0.07935 0.08196 0.11678 0.12233 Alpha virt. eigenvalues -- 0.13168 0.14293 0.14699 0.15367 0.16791 Alpha virt. eigenvalues -- 0.17464 0.18914 0.19395 0.19398 0.19910 Alpha virt. eigenvalues -- 0.21234 0.23483 0.23915 0.25967 0.26520 Alpha virt. eigenvalues -- 0.26860 0.27021 0.28032 0.28042 0.28422 Alpha virt. eigenvalues -- 0.29433 0.30060 0.31938 0.34359 0.35284 Alpha virt. eigenvalues -- 0.37955 0.38477 0.38961 0.42296 0.45397 Alpha virt. eigenvalues -- 0.47833 0.48874 0.51199 0.52191 0.52378 Alpha virt. eigenvalues -- 0.54165 0.54612 0.57823 0.58129 0.60411 Alpha virt. eigenvalues -- 0.61478 0.62137 0.64846 0.66031 0.67105 Alpha virt. eigenvalues -- 0.70183 0.72095 0.73746 0.75427 0.76571 Alpha virt. eigenvalues -- 0.79804 0.80984 0.81914 0.83482 0.90976 Alpha virt. eigenvalues -- 0.92359 0.96430 0.98206 0.98824 1.00413 Alpha virt. eigenvalues -- 1.01867 1.03664 1.05457 1.06924 1.07355 Alpha virt. eigenvalues -- 1.08567 1.12353 1.12598 1.12978 1.12996 Alpha virt. eigenvalues -- 1.16554 1.17901 1.22008 1.22414 1.23088 Alpha virt. eigenvalues -- 1.26977 1.28935 1.31931 1.36881 1.40304 Alpha virt. eigenvalues -- 1.44789 1.47128 1.49406 1.50467 1.53303 Alpha virt. eigenvalues -- 1.55227 1.56344 1.56479 1.57563 1.62024 Alpha virt. eigenvalues -- 1.69062 1.69803 1.75266 1.76853 1.79844 Alpha virt. eigenvalues -- 1.80962 1.85269 1.91067 1.92442 1.95515 Alpha virt. eigenvalues -- 1.98908 2.04071 2.07895 2.08303 2.15379 Alpha virt. eigenvalues -- 2.18379 2.24156 2.26303 2.29229 2.32979 Alpha virt. eigenvalues -- 2.47510 2.50325 2.55194 2.57486 2.59848 Alpha virt. eigenvalues -- 2.63246 2.65757 2.69553 2.71360 2.73587 Alpha virt. eigenvalues -- 2.75432 2.81443 2.86002 2.86065 2.91243 Alpha virt. eigenvalues -- 2.94901 2.96855 3.09566 3.13093 3.17509 Alpha virt. eigenvalues -- 3.20718 3.23033 3.27056 3.31908 3.32600 Alpha virt. eigenvalues -- 3.34093 3.36727 3.45400 3.45792 3.47576 Alpha virt. eigenvalues -- 3.51103 3.55540 3.57433 3.64385 3.64517 Alpha virt. eigenvalues -- 3.66815 3.70722 3.76535 3.87729 3.89295 Alpha virt. eigenvalues -- 3.95126 3.96689 4.31529 4.39363 4.84765 Alpha virt. eigenvalues -- 4.92833 4.94167 5.02602 5.02859 5.19640 Alpha virt. eigenvalues -- 5.22716 5.45869 5.47923 5.78180 5.83605 Alpha virt. eigenvalues -- 6.08832 6.09728 6.72785 6.72893 6.77889 Alpha virt. eigenvalues -- 6.78872 6.84395 6.84989 6.92907 6.94063 Alpha virt. eigenvalues -- 6.98133 6.99007 7.04280 7.06382 7.12650 Alpha virt. eigenvalues -- 7.14492 7.20173 7.20917 7.27866 7.28588 Alpha virt. eigenvalues -- 7.34275 7.35314 23.77950 24.00618 24.01624 Alpha virt. eigenvalues -- 24.15556 49.90634 49.91073 50.00453 50.00873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.787412 0.099587 0.176490 -0.059358 0.008847 0.038908 2 C 0.099587 5.475866 -0.027303 0.009560 -0.015547 -0.088289 3 C 0.176490 -0.027303 4.936987 0.225370 0.009636 0.370974 4 O -0.059358 0.009560 0.225370 8.063014 0.243741 -0.080979 5 H 0.008847 -0.015547 0.009636 0.243741 0.428016 0.015765 6 O 0.038908 -0.088289 0.370974 -0.080979 0.015765 8.190200 7 H -0.060213 0.457338 -0.066898 0.007799 -0.000444 0.003688 8 C -0.332232 0.104855 -0.074939 0.033337 -0.003116 0.005117 9 O 0.113300 -0.021261 0.004617 0.000381 -0.000015 0.000040 10 H -0.058968 0.009652 0.000023 -0.000034 0.000000 0.000005 11 O -0.007462 -0.036680 0.042705 -0.000064 0.000038 0.000333 12 H 0.391682 -0.038141 -0.008977 0.001761 -0.000104 0.000297 7 8 9 10 11 12 1 C -0.060213 -0.332232 0.113300 -0.058968 -0.007462 0.391682 2 C 0.457338 0.104855 -0.021261 0.009652 -0.036680 -0.038141 3 C -0.066898 -0.074939 0.004617 0.000023 0.042705 -0.008977 4 O 0.007799 0.033337 0.000381 -0.000034 -0.000064 0.001761 5 H -0.000444 -0.003116 -0.000015 0.000000 0.000038 -0.000104 6 O 0.003688 0.005117 0.000040 0.000005 0.000333 0.000297 7 H 0.506493 -0.002219 0.000704 -0.000118 0.001017 0.004967 8 C -0.002219 5.282270 0.125398 0.038522 0.344235 -0.013220 9 O 0.000704 0.125398 8.014850 0.245259 -0.084562 0.006968 10 H -0.000118 0.038522 0.245259 0.437407 0.026043 -0.000391 11 O 0.001017 0.344235 -0.084562 0.026043 8.184071 0.002304 12 H 0.004967 -0.013220 0.006968 -0.000391 0.002304 0.513962 Mulliken charges: 1 1 C -0.097992 2 C 0.070364 3 C 0.411316 4 O -0.444528 5 H 0.313183 6 O -0.456058 7 H 0.147888 8 C 0.491992 9 O -0.405677 10 H 0.302600 11 O -0.471979 12 H 0.138891 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040899 2 C 0.218252 3 C 0.411316 4 O -0.131345 6 O -0.456058 8 C 0.491992 9 O -0.103076 11 O -0.471979 APT charges: 1 1 C -0.171244 2 C -0.125067 3 C 1.246811 4 O -0.713393 5 H 0.303813 6 O -0.778425 7 H 0.085419 8 C 1.283710 9 O -0.752789 10 H 0.305512 11 O -0.763416 12 H 0.079070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.092174 2 C -0.039648 3 C 1.246811 4 O -0.409580 6 O -0.778425 8 C 1.283710 9 O -0.447277 11 O -0.763416 Electronic spatial extent (au): = 1250.3810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7069 Y= 2.3060 Z= 0.0000 Tot= 2.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4032 YY= -47.3377 ZZ= -45.4559 XY= 5.1078 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9957 YY= -1.9388 ZZ= -0.0570 XY= 5.1078 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4223 YYY= 56.1661 ZZZ= 0.0000 XYY= 21.6418 XXY= -7.3822 XXZ= -0.0000 XZZ= 0.0208 YZZ= -0.0377 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.2063 YYYY= -875.6184 ZZZZ= -43.4624 XXXY= -170.0825 XXXZ= -0.0000 YYYX= -175.3680 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -170.1065 XXZZ= -107.9995 YYZZ= -148.3034 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -76.2999 N-N= 3.430906887123D+02 E-N=-1.757016710588D+03 KE= 4.543524056550D+02 Symmetry A' KE= 4.353944614504D+02 Symmetry A" KE= 1.895794420453D+01 Exact polarizability: 69.479 13.476 90.029 -0.000 -0.000 37.115 Approx polarizability: 95.146 5.273 137.809 0.000 -0.000 54.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0423 -0.0277 -0.0011 -0.0010 0.0008 1.5741 Low frequencies --- 46.1390 132.0659 134.9094 Diagonal vibrational polarizability: 15.4258934 18.6048756 19.7537989 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 -- 46.1300 132.0658 134.9084 Red. masses -- 12.0569 7.3428 2.8141 Frc consts -- 0.0151 0.0755 0.0302 IR Inten -- 0.0087 0.0855 0.1833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 -0.17 0.21 -0.00 -0.00 -0.00 -0.10 2 6 0.00 -0.00 -0.07 -0.16 0.21 -0.00 -0.00 -0.00 0.33 3 6 -0.00 0.00 0.02 -0.01 0.02 0.00 0.00 -0.00 0.07 4 8 -0.00 0.00 -0.41 -0.15 -0.24 -0.00 -0.00 0.00 -0.01 5 1 0.00 -0.00 -0.26 -0.00 -0.39 -0.00 0.00 -0.00 -0.28 6 8 0.00 0.00 0.46 0.27 0.04 -0.00 0.00 -0.00 -0.13 7 1 0.00 0.00 -0.08 -0.12 0.31 -0.00 0.00 0.00 0.72 8 6 -0.00 0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 -0.05 9 8 -0.00 -0.00 0.44 0.28 0.08 0.00 0.00 -0.00 0.05 10 1 -0.00 -0.00 0.43 0.40 -0.13 -0.00 0.00 -0.00 0.09 11 8 0.00 0.00 -0.39 -0.13 -0.24 0.00 -0.00 -0.00 -0.11 12 1 0.00 -0.00 0.02 -0.13 0.29 0.00 -0.00 -0.00 -0.50 4 5 6 A" A' A' Frequencies -- 146.1953 266.8300 386.3841 Red. masses -- 4.2182 8.5096 9.6726 Frc consts -- 0.0531 0.3570 0.8508 IR Inten -- 0.0590 2.0542 3.2376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.42 -0.18 -0.01 -0.00 -0.06 -0.01 0.00 2 6 -0.00 -0.00 0.16 0.15 0.02 -0.00 0.05 -0.08 -0.00 3 6 -0.00 -0.00 0.01 0.21 0.05 0.00 0.02 -0.26 -0.00 4 8 0.00 0.00 -0.15 0.33 0.28 -0.00 0.14 -0.07 0.00 5 1 -0.00 0.00 -0.27 0.17 0.45 -0.00 0.03 0.05 0.00 6 8 -0.00 -0.00 -0.06 0.05 0.04 0.00 -0.33 -0.29 0.00 7 1 -0.00 -0.00 -0.09 0.24 0.21 -0.00 0.12 0.04 -0.00 8 6 0.00 -0.00 0.07 -0.23 -0.06 -0.00 -0.09 0.22 0.00 9 8 -0.00 0.00 -0.13 -0.04 -0.04 0.00 0.33 0.34 0.00 10 1 -0.00 0.00 -0.46 0.03 -0.15 -0.00 0.56 -0.07 -0.00 11 8 0.00 0.00 -0.14 -0.32 -0.30 0.00 -0.13 0.12 -0.00 12 1 0.00 0.00 0.66 -0.26 -0.17 0.00 -0.14 -0.16 -0.00 7 8 9 A' A" A" Frequencies -- 551.9944 552.3309 590.1910 Red. masses -- 5.0898 1.2571 1.2158 Frc consts -- 0.9137 0.2259 0.2495 IR Inten -- 18.7132 8.9716 187.8894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 2 6 -0.21 0.22 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.06 3 6 0.03 -0.16 -0.00 0.00 0.00 -0.11 -0.00 0.00 0.01 4 8 0.18 0.03 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.05 5 1 -0.04 0.27 0.00 0.00 -0.00 0.79 -0.00 0.00 0.64 6 8 -0.07 -0.18 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 7 1 -0.06 0.50 0.00 -0.00 -0.00 0.26 -0.00 -0.00 -0.06 8 6 0.10 -0.07 0.00 -0.00 -0.00 0.09 -0.00 -0.00 -0.09 9 8 -0.07 -0.13 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.04 10 1 -0.19 0.07 0.00 0.00 -0.00 -0.47 0.00 -0.00 0.74 11 8 0.15 0.03 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.01 12 1 0.02 0.55 -0.00 -0.00 -0.00 -0.26 -0.00 -0.00 0.17 10 11 12 A' A' A" Frequencies -- 592.8054 666.9680 680.5967 Red. masses -- 4.4883 4.1218 2.1560 Frc consts -- 0.9293 1.0803 0.5884 IR Inten -- 87.9819 11.4225 7.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.12 -0.00 -0.16 -0.01 -0.00 -0.00 -0.00 0.07 2 6 -0.17 -0.11 -0.00 0.09 0.05 -0.00 0.00 -0.00 -0.04 3 6 -0.11 -0.08 0.00 0.11 0.12 0.00 -0.00 0.00 -0.20 4 8 -0.01 0.19 -0.00 0.03 -0.11 -0.00 0.00 -0.00 0.08 5 1 -0.34 0.53 -0.00 0.33 -0.42 0.00 0.00 -0.00 -0.34 6 8 0.24 -0.05 -0.00 -0.13 0.12 -0.00 0.00 0.00 0.07 7 1 -0.21 -0.18 -0.00 0.17 0.21 -0.00 -0.00 -0.00 0.37 8 6 -0.09 -0.06 0.00 -0.12 -0.11 0.00 -0.00 -0.00 0.16 9 8 0.14 -0.05 -0.00 0.11 -0.21 -0.00 0.00 0.00 -0.10 10 1 0.33 -0.38 -0.00 0.30 -0.53 0.00 0.00 -0.00 0.73 11 8 0.01 0.20 -0.00 0.01 0.21 -0.00 -0.00 0.00 -0.07 12 1 -0.11 -0.10 0.00 -0.19 -0.06 -0.00 -0.00 -0.00 -0.35 13 14 15 A" A' A" Frequencies -- 796.4185 899.7460 934.7242 Red. masses -- 8.6157 4.9577 2.3751 Frc consts -- 3.2198 2.3647 1.2226 IR Inten -- 58.3630 4.3510 0.4530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.09 0.13 0.00 -0.00 0.00 -0.21 2 6 -0.00 -0.00 -0.16 0.33 0.14 -0.00 0.00 0.00 0.19 3 6 -0.00 -0.00 0.51 0.01 -0.13 0.00 -0.00 -0.00 -0.14 4 8 0.00 0.00 -0.13 -0.27 0.12 -0.00 -0.00 0.00 0.02 5 1 -0.00 0.00 0.33 -0.39 0.24 -0.00 -0.00 0.00 -0.03 6 8 0.00 -0.00 -0.14 0.03 -0.16 -0.00 0.00 -0.00 0.03 7 1 -0.00 -0.00 -0.22 0.50 0.44 0.00 0.00 0.00 -0.52 8 6 0.00 0.00 0.53 -0.05 0.02 0.00 -0.00 -0.00 0.14 9 8 -0.00 0.00 -0.13 0.01 -0.13 -0.00 -0.00 -0.00 -0.02 10 1 -0.00 0.00 0.36 0.05 -0.19 0.00 0.00 -0.00 -0.01 11 8 0.00 -0.00 -0.14 -0.06 0.03 -0.00 -0.00 0.00 -0.03 12 1 0.00 0.00 -0.22 0.04 0.03 -0.00 -0.00 0.00 0.78 16 17 18 A' A" A' Frequencies -- 945.1240 1027.0237 1142.6989 Red. masses -- 3.6102 1.0973 2.3481 Frc consts -- 1.9000 0.6819 1.8065 IR Inten -- 20.4570 42.4683 356.7231 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.08 -0.00 0.00 -0.00 -0.04 -0.02 0.03 0.00 2 6 -0.11 0.06 0.00 -0.00 -0.00 -0.08 -0.00 0.01 0.00 3 6 -0.06 0.00 -0.00 0.00 0.00 0.01 -0.04 0.00 -0.00 4 8 0.10 -0.05 0.00 0.00 -0.00 -0.00 0.04 -0.03 0.00 5 1 -0.01 0.07 -0.00 0.00 -0.00 0.00 -0.12 0.14 -0.00 6 8 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 7 1 -0.28 -0.26 -0.00 -0.00 0.00 0.77 -0.15 -0.26 -0.00 8 6 -0.12 0.01 -0.00 0.00 0.00 -0.00 0.06 0.22 0.00 9 8 0.01 -0.10 0.00 0.00 -0.00 -0.00 0.08 -0.19 -0.00 10 1 0.19 -0.42 -0.00 -0.00 0.00 -0.01 -0.36 0.56 0.00 11 8 -0.17 0.05 0.00 -0.00 -0.00 0.00 -0.06 0.01 -0.00 12 1 0.53 0.39 0.00 -0.00 -0.00 0.64 -0.31 -0.49 -0.00 19 20 21 A' A' A' Frequencies -- 1187.1435 1266.1131 1308.6891 Red. masses -- 2.0821 1.2932 1.3918 Frc consts -- 1.7289 1.2215 1.4045 IR Inten -- 284.2273 46.0241 7.2906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 -0.01 -0.08 0.00 0.08 -0.08 0.00 2 6 0.12 0.05 -0.00 -0.00 -0.07 0.00 -0.11 0.03 0.00 3 6 -0.16 0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 4 8 0.09 -0.14 -0.00 0.01 -0.03 0.00 0.00 0.00 0.00 5 1 -0.63 0.64 0.00 -0.11 0.11 -0.00 0.02 -0.01 -0.00 6 8 -0.00 0.07 -0.00 0.00 0.04 0.00 -0.00 0.02 0.00 7 1 0.09 -0.00 0.00 0.32 0.52 -0.00 0.25 0.72 -0.00 8 6 -0.01 -0.06 -0.00 -0.00 -0.01 0.00 0.02 0.08 0.00 9 8 -0.03 0.04 0.00 0.05 -0.02 -0.00 -0.03 -0.01 -0.00 10 1 0.11 -0.19 -0.00 -0.23 0.44 0.00 0.15 -0.29 0.00 11 8 0.04 -0.01 0.00 -0.05 0.02 -0.00 0.01 -0.02 -0.00 12 1 -0.14 -0.18 0.00 0.31 0.48 -0.00 -0.15 -0.51 -0.00 22 23 24 A' A' A' Frequencies -- 1370.4607 1377.6142 1696.9816 Red. masses -- 2.7541 2.2166 6.8259 Frc consts -- 3.0476 2.4785 11.5815 IR Inten -- 65.6898 132.3971 52.2142 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 -0.09 -0.01 0.00 0.09 0.49 0.00 2 6 -0.11 0.04 -0.00 0.01 -0.11 0.00 -0.07 -0.47 0.00 3 6 0.33 -0.02 0.00 0.09 -0.00 -0.00 0.03 -0.13 -0.00 4 8 -0.08 -0.05 0.00 -0.02 -0.03 0.00 -0.01 0.00 0.00 5 1 -0.63 0.56 0.00 -0.24 0.22 -0.00 0.03 -0.03 -0.00 6 8 -0.05 0.05 -0.00 -0.01 0.04 0.00 0.00 0.13 0.00 7 1 -0.19 -0.09 0.00 0.02 -0.11 -0.00 0.37 0.26 -0.00 8 6 -0.02 -0.09 -0.00 0.06 0.24 0.00 -0.10 -0.06 0.00 9 8 0.03 0.02 0.00 -0.06 -0.05 -0.00 0.00 -0.00 -0.00 10 1 -0.11 0.24 -0.00 0.28 -0.61 0.00 -0.05 0.07 -0.00 11 8 -0.02 0.02 0.00 0.03 -0.05 -0.00 0.05 -0.00 -0.00 12 1 -0.01 -0.17 -0.00 0.19 0.54 -0.00 -0.41 -0.31 -0.00 25 26 27 A' A' A' Frequencies -- 1784.3294 1790.7971 3199.7969 Red. masses -- 9.4063 8.9100 1.0947 Frc consts -- 17.6449 16.8353 6.6037 IR Inten -- 465.3272 167.0243 1.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.00 -0.04 0.11 -0.00 0.02 -0.02 0.00 2 6 -0.04 -0.12 -0.00 -0.02 -0.14 -0.00 -0.07 0.04 -0.00 3 6 0.03 0.61 0.00 0.00 0.30 0.00 0.00 0.00 -0.00 4 8 0.01 -0.06 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 5 1 -0.32 0.30 0.00 -0.16 0.15 0.00 0.00 0.00 0.00 6 8 0.01 -0.38 -0.00 0.01 -0.17 -0.00 -0.00 -0.00 0.00 7 1 0.12 0.22 0.00 0.16 0.16 0.00 0.83 -0.44 0.00 8 6 -0.32 0.08 -0.00 0.57 -0.18 -0.00 -0.00 -0.00 -0.00 9 8 0.03 -0.01 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 10 1 -0.10 0.20 -0.00 0.19 -0.37 -0.00 -0.00 0.00 -0.00 11 8 0.20 -0.07 0.00 -0.35 0.13 0.00 0.00 -0.00 0.00 12 1 0.01 0.02 -0.00 -0.22 -0.17 0.00 -0.28 0.15 0.00 28 29 30 A' A' A' Frequencies -- 3209.4985 3751.8340 3759.7952 Red. masses -- 1.0886 1.0642 1.0645 Frc consts -- 6.6066 8.8262 8.8657 IR Inten -- 0.8645 106.4639 94.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.02 0.01 -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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.00 5 1 0.00 -0.00 0.00 0.02 0.02 -0.00 0.73 0.68 -0.00 6 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.28 -0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.05 -0.03 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 0.86 0.51 0.00 -0.03 -0.02 -0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.82 -0.46 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 116.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.105954 1876.195381 2191.301335 X 0.613055 0.790041 0.000000 Y 0.790041 -0.613055 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27487 0.04616 0.03953 Rotational constants (GHZ): 5.72741 0.96192 0.82359 Zero-point vibrational energy 216501.3 (Joules/Mol) 51.74505 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.37 190.01 194.10 210.34 383.91 (Kelvin) 555.92 794.20 794.68 849.15 852.91 959.62 979.23 1145.87 1294.53 1344.86 1359.82 1477.66 1644.09 1708.03 1821.65 1882.91 1971.79 1982.08 2441.58 2567.25 2576.56 4603.79 4617.75 5398.05 5409.51 Zero-point correction= 0.082461 (Hartree/Particle) Thermal correction to Energy= 0.090214 Thermal correction to Enthalpy= 0.091159 Thermal correction to Gibbs Free Energy= 0.049112 Sum of electronic and zero-point Energies= -455.815119 Sum of electronic and thermal Energies= -455.807365 Sum of electronic and thermal Enthalpies= -455.806421 Sum of electronic and thermal Free Energies= -455.848468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.610 26.542 88.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.161 Rotational 0.889 2.981 28.651 Vibrational 54.833 20.580 19.683 Vibration 1 0.595 1.979 4.977 Vibration 2 0.612 1.921 2.916 Vibration 3 0.613 1.918 2.875 Vibration 4 0.617 1.907 2.721 Vibration 5 0.672 1.734 1.617 Vibration 6 0.755 1.499 1.014 Vibration 7 0.907 1.135 0.540 Vibration 8 0.908 1.135 0.539 Vibration 9 0.948 1.053 0.467 Vibration 10 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.257095D-22 -22.589907 -52.015182 Total V=0 0.218514D+16 15.339480 35.320458 Vib (Bot) 0.128477D-35 -35.891173 -82.642480 Vib (Bot) 1 0.448292D+01 0.651561 1.500276 Vib (Bot) 2 0.154286D+01 0.188326 0.433636 Vib (Bot) 3 0.150924D+01 0.178760 0.411609 Vib (Bot) 4 0.138848D+01 0.142539 0.328207 Vib (Bot) 5 0.725451D+00 -0.139392 -0.320962 Vib (Bot) 6 0.465842D+00 -0.331761 -0.763908 Vib (Bot) 7 0.283756D+00 -0.547055 -1.259641 Vib (Bot) 8 0.283491D+00 -0.547460 -1.260574 Vib (Bot) 9 0.255551D+00 -0.592523 -1.364334 Vib (Bot) 10 0.253748D+00 -0.595597 -1.371413 Vib (V=0) 0.109198D+03 2.038214 4.693160 Vib (V=0) 1 0.501072D+01 0.699900 1.611580 Vib (V=0) 2 0.212185D+01 0.326715 0.752290 Vib (V=0) 3 0.208991D+01 0.320128 0.737122 Vib (V=0) 4 0.197576D+01 0.295734 0.680953 Vib (V=0) 5 0.138107D+01 0.140215 0.322856 Vib (V=0) 6 0.118338D+01 0.073124 0.168375 Vib (V=0) 7 0.107491D+01 0.031371 0.072234 Vib (V=0) 8 0.107478D+01 0.031318 0.072112 Vib (V=0) 9 0.106152D+01 0.025929 0.059703 Vib (V=0) 10 0.106070D+01 0.025594 0.058932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491137D+08 7.691202 17.709648 Rotational 0.407440D+06 5.610064 12.917650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026726 0.000000000 0.000411897 2 6 0.000143165 -0.000000000 -0.000025371 3 6 -0.000161932 0.000000000 0.000114870 4 8 0.000112216 -0.000000000 -0.000044157 5 1 -0.000009304 -0.000000000 -0.000009151 6 8 0.000027462 -0.000000000 -0.000099846 7 1 -0.000027229 -0.000000000 -0.000062339 8 6 -0.000227226 0.000000000 0.000220250 9 8 -0.000044287 -0.000000000 -0.000212585 10 1 -0.000020643 0.000000000 -0.000008224 11 8 0.000222872 -0.000000000 -0.000191453 12 1 0.000011633 -0.000000000 -0.000093890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411897 RMS 0.000118329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000279746 RMS 0.000083545 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 --- 0.00274 0.00358 0.01787 0.01953 0.02161 Eigenvalues --- 0.02530 0.03029 0.06532 0.06855 0.10312 Eigenvalues --- 0.11797 0.14872 0.15383 0.16785 0.17860 Eigenvalues --- 0.20142 0.20927 0.24945 0.25582 0.34969 Eigenvalues --- 0.35313 0.36309 0.36629 0.40374 0.40726 Eigenvalues --- 0.51213 0.51375 0.60931 0.85386 0.85827 Angle between quadratic step and forces= 35.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057626 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.38D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51653 -0.00013 0.00000 -0.00027 -0.00027 2.51626 R2 2.80493 0.00016 0.00000 0.00044 0.00044 2.80537 R3 2.04413 0.00006 0.00000 0.00018 0.00018 2.04432 R4 2.79625 -0.00005 0.00000 -0.00021 -0.00021 2.79604 R5 2.04623 -0.00001 0.00000 0.00001 0.00001 2.04624 R6 2.55849 0.00012 0.00000 0.00038 0.00038 2.55888 R7 2.28015 -0.00010 0.00000 -0.00016 -0.00016 2.27998 R8 1.83256 -0.00001 0.00000 -0.00003 -0.00003 1.83253 R9 2.55792 0.00021 0.00000 0.00064 0.00064 2.55855 R10 2.27800 -0.00028 0.00000 -0.00039 -0.00039 2.27761 R11 1.83375 0.00002 0.00000 0.00003 0.00003 1.83378 A1 2.10261 0.00015 0.00000 0.00071 0.00071 2.10332 A2 2.12688 0.00000 0.00000 0.00044 0.00044 2.12733 A3 2.05369 -0.00015 0.00000 -0.00115 -0.00115 2.05254 A4 2.16914 -0.00000 0.00000 0.00001 0.00001 2.16915 A5 2.10819 -0.00007 0.00000 -0.00059 -0.00059 2.10759 A6 2.00586 0.00007 0.00000 0.00058 0.00058 2.00644 A7 1.98587 -0.00001 0.00000 -0.00014 -0.00014 1.98573 A8 2.15331 0.00003 0.00000 0.00025 0.00025 2.15356 A9 2.14400 -0.00002 0.00000 -0.00011 -0.00011 2.14389 A10 1.86367 0.00000 0.00000 -0.00009 -0.00009 1.86358 A11 1.93759 0.00011 0.00000 0.00014 0.00014 1.93774 A12 2.19645 0.00005 0.00000 0.00033 0.00033 2.19678 A13 2.14915 -0.00016 0.00000 -0.00048 -0.00048 2.14867 A14 1.86889 -0.00000 0.00000 -0.00029 -0.00029 1.86860 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-4.515185D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = -0.0001 ! ! R2 R(1,8) 1.4845 -DE/DX = 0.0002 ! ! R3 R(1,12) 1.0818 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4796 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0828 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3541 -DE/DX = 0.0001 ! ! R7 R(3,6) 1.2065 -DE/DX = -0.0001 ! ! R8 R(4,5) 0.9697 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3539 -DE/DX = 0.0002 ! ! R10 R(8,11) 1.2053 -DE/DX = -0.0003 ! ! R11 R(9,10) 0.9704 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.5115 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 121.8868 -DE/DX = 0.0 ! ! A3 A(8,1,12) 117.6017 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 124.2832 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.7563 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 114.9605 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 113.774 -DE/DX = 0.0 ! ! A8 A(2,3,6) 123.3899 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.8361 -DE/DX = 0.0 ! ! A10 A(3,4,5) 106.7751 -DE/DX = 0.0 ! ! A11 A(1,8,9) 111.0241 -DE/DX = 0.0001 ! ! A12 A(1,8,11) 125.8662 -DE/DX = 0.0 ! ! A13 A(9,8,11) 123.1097 -DE/DX = -0.0002 ! ! A14 A(8,9,10) 107.0626 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(12,1,8,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(6,3,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(1,8,9,10) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,9,10) 0.0 -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 0.112875D+01 0.286900D+01 0.956997D+01 x 0.637538D+00 0.162046D+01 0.540527D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.931466D+00 -0.236755D+01 -0.789730D+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 0.655411D+02 0.971219D+01 0.108063D+02 aniso 0.517644D+02 0.767069D+01 0.853479D+01 xx 0.705035D+02 0.104475D+02 0.116245D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.371152D+02 0.549990D+01 0.611947D+01 zx 0.141980D+02 0.210393D+01 0.234094D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.890047D+02 0.131891D+02 0.146749D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01536990 0.00000000 0.07659661 6 1.40684430 0.00000000 -2.02024507 6 4.20287885 0.00000000 -2.05509321 8 5.26371223 0.00000000 0.27310890 1 7.07968437 0.00000000 0.02707257 8 5.43341934 0.00000000 -3.97468775 1 0.52136399 0.00000000 -3.86496596 6 -2.78545903 0.00000000 -0.07497077 8 -3.83047632 -0.00000000 2.25974028 1 -5.65042610 -0.00000000 2.03518970 8 -4.01778571 -0.00000000 -1.99086602 1 0.86533217 0.00000000 1.93564124 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112875D+01 0.286900D+01 0.956997D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112875D+01 0.286900D+01 0.956997D+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 0.655411D+02 0.971219D+01 0.108063D+02 aniso 0.517644D+02 0.767069D+01 0.853479D+01 xx 0.896410D+02 0.132834D+02 0.147798D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.371152D+02 0.549990D+01 0.611947D+01 zx -0.137626D+02 -0.203940D+01 -0.226914D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.698672D+02 0.103533D+02 0.115195D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H4O4\BESSELMAN\25-May -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H4O4 fumari acid Cs\\0,1\C,0.0296056147,0.,-0.02885478 56\C,0.0105223495,0.,1.3027012034\C,1.2210955148,0.,2.1536196597\O,2.3 802178225,0.,1.4539968489\H,3.0996899717,0.,2.1042094615\O,1.184711695 7,0.,3.3596731249\H,-0.9275190817,0.,1.8436054826\C,-1.2387785203,0.,- 0.7998011946\O,-0.9973060573,0.,-2.131679553\H,-1.8591678964,0.,-2.577 5823722\O,-2.3495560208,0.,-0.3314842398\H,0.9564180084,0.,-0.58662995 15\\Version=ES64L-G16RevC.01\State=1-A'\HF=-455.8975797\RMSD=4.278e-09 \RMSF=1.183e-04\ZeroPoint=0.082461\Thermal=0.0902144\ETot=-455.8073653 \HTot=-455.8064211\GTot=-455.8484678\Dipole=0.6375381,0.,-0.931466\Dip oleDeriv=-0.1408508,0.,-0.2762322,0.,-0.0986503,0.,-0.214077,0.,-0.274 2319,-0.1709506,0.,-0.2550475,0.,-0.0727456,0.,-0.1770864,0.,-0.131503 4,1.6858162,0.,0.2346156,0.,0.3187027,0.,-0.138121,0.,1.7359127,-1.255 5788,0.,0.2387921,0.,-0.3522956,0.,0.286604,0.,-0.5323057,0.3739548,0. ,0.0057973,0.,0.3374409,0.,-0.0413304,0.,0.2000442,-0.6756722,0.,-0.22 79572,0.,-0.3654568,0.,0.066163,0.,-1.2941462,0.0407752,0.,0.0055505,0 .,0.1434781,0.,0.0022976,0.,0.0720026,1.5158764,0.,0.2624759,0.,0.3165 559,0.,0.0125783,0.,2.0186979,-0.3922278,0.,-0.0724014,0.,-0.3601568,0 .,0.1013507,0.,-1.5059839,0.2013986,0.,0.0311217,0.,0.3358294,0.,0.049 8962,0.,0.3793081,-1.1987561,0.,0.0482802,0.,-0.3513765,0.,0.0392475,0 .,-0.740115,0.0162152,0.,0.0050051,0.,0.1486746,0.,0.0124775,0.,0.0723 207\Polar=70.5034612,0.,37.1151985,14.1980448,0.,89.0047222\Quadrupole =1.760446,-0.0423455,-1.7181005,0.,3.6790322,0.\PG=CS [SG(C4H4O4)]\NIm ag=0\\0.60793445,0.,0.12517867,-0.07146077,0.,0.84051686,-0.12404350,0 .,0.01806529,0.61917020,0.,-0.05270051,0.,0.,0.12643073,0.01951483,0., -0.51950689,-0.06180959,0.,0.83612238,0.01450554,0.,-0.00860422,-0.188 35911,0.,-0.04388031,0.58781224,0.,0.00539894,0.,0.,-0.08439129,0.,0., 0.20445441,-0.02496608,0.,-0.02630032,-0.04565838,0.,-0.10255961,0.019 72243,0.,0.94215020,-0.00573842,0.,0.00135679,-0.04719638,0.,0.0099951 5,-0.22706615,0.,0.06141586,0.56387782,0.,0.00044523,0.,0.,0.01117813, 0.,0.,-0.06288719,0.,0.,0.03622501,-0.00157655,0.,-0.00197375,-0.01528 398,0.,0.01361427,0.02958833,0.,-0.14480968,0.11843435,0.,0.46057201,0 .00098617,0.,0.00115656,-0.00362543,0.,0.00551870,-0.04880761,0.,-0.03 023496,-0.27602891,0.,-0.19745015,0.31815809,0.,-0.00032845,0.,0.,0.00 411043,0.,0.,0.00413498,0.,0.,-0.01408278,0.,0.,0.01154820,-0.00001049 ,0.,-0.00054913,0.00383754,0.,-0.00134171,0.01726990,0.,0.02356709,-0. 24533591,0.,-0.25944796,0.22568324,0.,0.24225077,-0.00716752,0.,-0.003 04565,0.00966115,0.,-0.03701041,-0.11782198,0.,0.00089190,-0.00349758, 0.,0.07238529,0.01000367,0.,-0.00194006,0.10411051,0.,0.00059808,0.,0. ,0.02360611,0.,0.,-0.07449707,0.,0.,0.02834113,0.,0.,-0.00570112,0.,0. ,0.03033522,-0.00845160,0.,0.00446619,-0.01429659,0.,-0.06055545,-0.00 260755,0.,-0.69881187,0.05971228,0.,-0.06656155,-0.00295089,0.,-0.0056 1380,-0.03071743,0.,0.82706330,0.00536563,0.,0.00093637,-0.27027945,0. ,0.12157718,-0.01798845,0.,0.01574278,-0.00330464,0.,-0.00352773,-0.00 083910,0.,0.00068722,0.00324261,0.,-0.00066709,0.28386447,0.,0.0075322 3,0.,0.,-0.04219786,0.,0.,0.00322517,0.,0.,0.00127821,0.,0.,0.00053902 ,0.,0.,-0.00123939,0.,0.,0.02746052,0.02973812,0.,-0.01304405,0.123525 99,0.,-0.12727939,-0.01654169,0.,0.01088429,-0.00428211,0.,-0.00243390 ,-0.00093919,0.,0.00056390,0.00136100,0.,0.00058153,-0.13258263,0.,0.1 3326415,-0.16779819,0.,-0.03058212,0.00804223,0.,-0.02045295,-0.009783 15,0.,-0.00045311,0.00316231,0.,0.00016072,-0.00080999,0.,0.00005466,0 .00413089,0.,0.00422914,0.00022676,0.,0.00337009,0.91669616,0.,-0.0827 2001,0.,0.,0.00641459,0.,0.,0.01671535,0.,0.,-0.00152939,0.,0.,0.00019 070,0.,0.,-0.00375223,0.,0.,-0.00808181,0.,0.,0.20385976,-0.06011593,0 .,-0.11900700,-0.02647840,0.,-0.02191966,-0.00595615,0.,-0.00725575,0. 00531945,0.,0.00070466,-0.00083120,0.,0.00022009,0.00178316,0.,0.00142 845,-0.00078675,0.,-0.00140677,-0.11227825,0.,0.61623156,0.00344021,0. ,-0.03716665,-0.00604612,0.,-0.00172500,0.00258491,0.,0.00007198,-0.00 064176,0.,-0.00003307,0.00016800,0.,-0.00001257,-0.00103163,0.,-0.0016 7449,-0.00020463,0.,-0.00065403,-0.12538198,0.,-0.01038645,0.54411118, 0.,0.01106378,0.,0.,0.00110189,0.,0.,-0.00115761,0.,0.,0.00017535,0.,0 .,-0.00006758,0.,0.,0.00028931,0.,0.,0.00037505,0.,0.,-0.06284917,0.,0 .,0.03981513,-0.00588610,0.,-0.04580027,-0.00739354,0.,0.00114725,0.00 650884,0.,0.00156931,-0.00352493,0.,0.00013728,0.00042962,0.,-0.000081 55,-0.00247029,0.,-0.00226630,0.00083177,0.,0.00130868,0.02175242,0.,- 0.25255672,0.12202865,0.,0.48122173,0.00135022,0.,0.00094944,0.0002376 3,0.,0.00000647,-0.00012806,0.,-0.00015018,0.00011274,0.,0.00003064,-0 .00001708,0.,-0.00000980,0.00006650,0.,0.00011908,-0.00000495,0.,-0.00 008432,0.00989684,0.,-0.00442974,-0.40506068,0.,-0.19457020,0.39841918 ,0.,0.00576867,0.,0.,-0.00014559,0.,0.,-0.00088744,0.,0.,0.00003886,0. ,0.,0.00004444,0.,0.,0.00021593,0.,0.,0.00021431,0.,0.,0.00462006,0.,0 .,-0.01684922,0.,0.,0.01287686,0.00357287,0.,-0.00606826,-0.00158377,0 .,-0.00012751,-0.00037925,0.,-0.00075168,0.00038104,0.,0.00004658,-0.0 0006401,0.,0.00000022,0.00008598,0.,0.00007921,-0.00000508,0.,-0.00014 458,-0.05307835,0.,-0.03388180,-0.14636811,0.,-0.12904171,0.19412804,0 .,0.16001923,-0.06084889,0.,0.00275968,-0.00288373,0.,0.00909822,0.004 22837,0.,0.00331341,-0.00181106,0.,-0.00093979,0.00059447,0.,-0.000131 52,-0.00153804,0.,-0.00291766,-0.00052756,0.,-0.00142760,-0.62355952,0 .,0.19620967,-0.01386386,0.,0.06331768,-0.00514403,0.,0.00322729,0.710 28135,0.,0.01961543,0.,0.,0.00023151,0.,0.,-0.00207645,0.,0.,0.0002382 1,0.,0.,-0.00015630,0.,0.,0.00056596,0.,0.,0.00034096,0.,0.,-0.0756865 2,0.,0.,0.02887729,0.,0.,-0.00579278,0.,0.,0.03227497,-0.00554540,0.,0 .01973378,-0.00269219,0.,-0.00471843,0.00204525,0.,0.00277964,-0.00210 208,0.,-0.00019339,0.00006452,0.,-0.00001945,-0.00059996,0.,-0.0008238 5,-0.00070162,0.,0.00196471,0.19976781,0.,-0.19456401,0.07633790,0.,-0 .05469158,0.00365737,0.,0.00942421,-0.26674358,0.,0.22289116,-0.267985 70,0.,0.12563529,0.00532251,0.,-0.00083229,0.00082347,0.,0.00030434,-0 .00186797,0.,-0.00178805,0.00021773,0.,-0.00009221,-0.00015859,0.,0.00 022279,0.00044932,0.,-0.00148363,-0.01482237,0.,0.01795061,0.00192635, 0.,-0.00102392,0.00027169,0.,0.00008335,-0.00492750,0.,-0.00348802,0.2 8075107,0.,-0.03985206,0.,0.,0.00636186,0.,0.,-0.00803180,0.,0.,0.0005 7923,0.,0.,-0.00023155,0.,0.,0.00123806,0.,0.,0.01055359,0.,0.,0.00281 867,0.,0.,-0.00077422,0.,0.,-0.00010409,0.,0.,0.00156772,0.,0.,0.02587 459,0.12518710,0.,-0.13246718,0.02976763,0.,-0.01287523,0.00283444,0., -0.00046160,-0.00136990,0.,0.00034543,-0.00038225,0.,0.00045153,-0.000 72352,0.,0.00101414,-0.00150442,0.,-0.00425857,-0.01249007,0.,0.012006 94,-0.00041816,0.,-0.00094613,0.00035322,0.,0.00044610,-0.00576581,0., -0.00178279,-0.13548825,0.,0.13852735\\0.00002673,0.,-0.00041190,-0.00 014316,0.,0.00002537,0.00016193,0.,-0.00011487,-0.00011222,0.,0.000044 16,0.00000930,0.,0.00000915,-0.00002746,0.,0.00009985,0.00002723,0.,0. 00006234,0.00022723,0.,-0.00022025,0.00004429,0.,0.00021259,0.00002064 ,0.,0.00000822,-0.00022287,0.,0.00019145,-0.00001163,0.,0.00009389\\\@ The archive entry for this job was punched. HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 9 minutes 47.5 seconds. Elapsed time: 0 days 0 hours 9 minutes 49.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 14:34:25 2024.