Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199084/Gau-1588934.inp" -scrdir="/scratch/webmo-1704971/199084/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1588935. 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 31-Dec-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; --------------------- C3H4O4 malonic acid 2 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 3 A2 1 D1 0 H 4 B4 2 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 O 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52612 B2 1.19852 B3 1.35191 B4 0.96565 B5 1.52177 B6 1.36958 B7 0.97352 B8 1.19654 B9 1.09504 B10 1.09452 A1 123.58432 A2 120.2678 A3 110.91233 A4 112.03374 A5 114.2482 A6 110.53657 A7 123.20067 A8 109.38468 A9 108.91458 D1 -178.82072 D2 0. D3 -1.25758 D4 -69.79156 D5 55.17191 D6 112.85367 D7 119.27664 D8 -122.38878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5261 estimate D2E/DX2 ! ! R2 R(1,6) 1.5218 estimate D2E/DX2 ! ! R3 R(1,10) 1.095 estimate D2E/DX2 ! ! R4 R(1,11) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.1985 estimate D2E/DX2 ! ! R6 R(2,4) 1.3519 estimate D2E/DX2 ! ! R7 R(4,5) 0.9657 estimate D2E/DX2 ! ! R8 R(6,7) 1.3696 estimate D2E/DX2 ! ! R9 R(6,9) 1.1965 estimate D2E/DX2 ! ! R10 R(7,8) 0.9735 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0337 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.3847 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.9146 estimate D2E/DX2 ! ! A4 A(6,1,10) 108.6468 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.3752 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.418 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5843 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.1382 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.2678 estimate D2E/DX2 ! ! A10 A(2,4,5) 110.9123 estimate D2E/DX2 ! ! A11 A(1,6,7) 114.2482 estimate D2E/DX2 ! ! A12 A(1,6,9) 123.2007 estimate D2E/DX2 ! ! A13 A(7,6,9) 122.4959 estimate D2E/DX2 ! ! A14 A(6,7,8) 110.5366 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.2576 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 177.6079 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 119.2766 estimate D2E/DX2 ! ! D4 D(10,1,2,4) -61.8579 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -122.3888 estimate D2E/DX2 ! ! D6 D(11,1,2,4) 56.4767 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -69.7916 estimate D2E/DX2 ! ! D8 D(2,1,6,9) 112.8537 estimate D2E/DX2 ! ! D9 D(10,1,6,7) 169.2467 estimate D2E/DX2 ! ! D10 D(10,1,6,9) -8.108 estimate D2E/DX2 ! ! D11 D(11,1,6,7) 51.0735 estimate D2E/DX2 ! ! D12 D(11,1,6,9) -126.2813 estimate D2E/DX2 ! ! D13 D(1,2,4,5) -178.9057 estimate D2E/DX2 ! ! D14 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D15 D(1,6,7,8) 55.1719 estimate D2E/DX2 ! ! D16 D(9,6,7,8) -127.4524 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= 50 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 1.526121 3 8 0 0.998453 0.000000 2.189098 4 8 0 -1.213421 0.024031 2.121689 5 1 0 -1.125217 0.039515 3.083177 6 6 0 1.410289 0.030959 -0.570898 7 8 0 2.067622 1.217547 -0.382054 8 1 0 2.083960 1.452339 0.562585 9 8 0 1.891887 -0.881307 -1.177143 10 1 0 -0.505146 -0.901020 -0.363452 11 1 0 -0.554634 0.874342 -0.354797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526121 0.000000 3 O 2.406046 1.198519 0.000000 4 O 2.444285 1.351913 2.213031 0.000000 5 H 3.282325 1.921483 2.304542 0.965650 0.000000 6 C 1.521775 2.527323 2.790725 3.759511 4.447598 7 O 2.429701 3.065715 3.039138 4.296330 4.856933 8 H 2.601669 2.716722 2.435807 3.917089 4.318365 9 O 2.396164 3.415198 3.592563 4.620050 5.301053 10 H 1.095037 2.153485 3.096475 2.744686 3.626065 11 H 1.094520 2.147079 3.106116 2.700002 3.583597 6 7 8 9 10 6 C 0.000000 7 O 1.369576 0.000000 8 H 1.938798 0.973518 0.000000 9 O 1.196536 2.251274 2.917096 0.000000 10 H 2.140212 3.332837 3.619297 2.531452 0.000000 11 H 2.149166 2.644761 2.852692 3.121541 1.776072 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014987 -0.805574 0.428933 2 6 0 1.191661 0.015584 -0.090858 3 8 0 1.067160 1.010963 -0.746729 4 8 0 2.423055 -0.426923 0.249033 5 1 0 3.108013 0.155344 -0.103498 6 6 0 -1.323487 -0.193682 0.041800 7 8 0 -1.612875 0.979758 0.686030 8 1 0 -0.898203 1.627377 0.553478 9 8 0 -2.084846 -0.712617 -0.721573 10 1 0 0.068887 -1.818859 0.017284 11 1 0 0.082386 -0.871281 1.519398 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7130755 1.6705169 1.5333026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3815676006 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 5.49D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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) = -417.785287552 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0035 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20386 -19.17370 -19.15103 -19.13852 -10.34850 Alpha occ. eigenvalues -- -10.32989 -10.22997 -1.15042 -1.11646 -1.06034 Alpha occ. eigenvalues -- -1.04353 -0.81169 -0.67638 -0.62811 -0.54512 Alpha occ. eigenvalues -- -0.53740 -0.51893 -0.51591 -0.47529 -0.46097 Alpha occ. eigenvalues -- -0.43699 -0.42623 -0.38609 -0.36316 -0.34271 Alpha occ. eigenvalues -- -0.32112 -0.30322 Alpha virt. eigenvalues -- -0.04030 -0.03248 -0.02097 0.00615 0.02422 Alpha virt. eigenvalues -- 0.04068 0.05226 0.06385 0.06817 0.07510 Alpha virt. eigenvalues -- 0.08055 0.10732 0.11224 0.12675 0.14042 Alpha virt. eigenvalues -- 0.14690 0.17025 0.18114 0.18572 0.19624 Alpha virt. eigenvalues -- 0.19778 0.20839 0.21821 0.24111 0.24549 Alpha virt. eigenvalues -- 0.25501 0.26625 0.26738 0.27445 0.28546 Alpha virt. eigenvalues -- 0.29254 0.29718 0.30930 0.32006 0.33567 Alpha virt. eigenvalues -- 0.33675 0.34837 0.35985 0.42770 0.45152 Alpha virt. eigenvalues -- 0.46279 0.48961 0.50287 0.52065 0.53280 Alpha virt. eigenvalues -- 0.55200 0.57517 0.61627 0.63054 0.64255 Alpha virt. eigenvalues -- 0.65908 0.66697 0.68721 0.71097 0.73169 Alpha virt. eigenvalues -- 0.77018 0.80116 0.82513 0.85673 0.88123 Alpha virt. eigenvalues -- 0.96661 0.98025 0.99345 1.00936 1.03651 Alpha virt. eigenvalues -- 1.04938 1.05439 1.05933 1.07718 1.09963 Alpha virt. eigenvalues -- 1.11126 1.11798 1.12944 1.15785 1.16000 Alpha virt. eigenvalues -- 1.19863 1.21179 1.23996 1.26710 1.29016 Alpha virt. eigenvalues -- 1.30002 1.35598 1.42784 1.45719 1.48186 Alpha virt. eigenvalues -- 1.50957 1.53370 1.55392 1.56232 1.59579 Alpha virt. eigenvalues -- 1.61779 1.65390 1.68349 1.70573 1.72763 Alpha virt. eigenvalues -- 1.76165 1.86281 1.88677 1.89589 1.92468 Alpha virt. eigenvalues -- 1.97847 2.02349 2.04934 2.07095 2.08472 Alpha virt. eigenvalues -- 2.14308 2.19724 2.27567 2.28935 2.32212 Alpha virt. eigenvalues -- 2.35616 2.37017 2.49348 2.51812 2.54471 Alpha virt. eigenvalues -- 2.56944 2.58695 2.62581 2.65241 2.72831 Alpha virt. eigenvalues -- 2.79237 2.87749 2.90360 2.91552 2.97562 Alpha virt. eigenvalues -- 3.02132 3.16387 3.24930 3.28807 3.32911 Alpha virt. eigenvalues -- 3.34275 3.36419 3.37372 3.39881 3.47674 Alpha virt. eigenvalues -- 3.50748 3.54395 3.55362 3.57591 3.59801 Alpha virt. eigenvalues -- 3.71085 3.73531 3.83723 3.88569 4.19011 Alpha virt. eigenvalues -- 4.26589 4.34723 4.93307 5.02012 5.04461 Alpha virt. eigenvalues -- 5.05590 5.18964 5.21314 5.37266 5.38738 Alpha virt. eigenvalues -- 5.72766 5.76467 6.05580 6.09148 6.72933 Alpha virt. eigenvalues -- 6.76796 6.78295 6.82166 6.83434 6.85931 Alpha virt. eigenvalues -- 6.90183 6.92750 6.96805 7.00106 7.04702 Alpha virt. eigenvalues -- 7.07578 7.10266 7.11628 7.18807 7.19787 Alpha virt. eigenvalues -- 7.26171 7.27155 7.32611 7.33368 23.90795 Alpha virt. eigenvalues -- 24.02277 24.04403 49.89190 49.92529 49.96375 Alpha virt. eigenvalues -- 49.99742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353451 -0.016569 -0.064403 -0.080825 0.004107 0.196372 2 C -0.016569 4.959011 0.378099 0.308565 -0.016545 -0.021368 3 O -0.064403 0.378099 8.182457 -0.085231 0.023107 0.040585 4 O -0.080825 0.308565 -0.085231 7.980543 0.270870 0.006294 5 H 0.004107 -0.016545 0.023107 0.270870 0.415801 -0.001366 6 C 0.196372 -0.021368 0.040585 0.006294 -0.001366 4.805043 7 O -0.001343 -0.038499 -0.016806 -0.001516 0.000371 0.239156 8 H -0.017304 0.033089 0.017206 -0.000580 0.000024 -0.014024 9 O -0.028746 -0.040826 -0.001017 -0.000433 0.000041 0.457442 10 H 0.416693 -0.012679 -0.001147 0.001980 -0.000063 -0.054802 11 H 0.440498 -0.064401 0.000302 0.002570 -0.000357 -0.034488 7 8 9 10 11 1 C -0.001343 -0.017304 -0.028746 0.416693 0.440498 2 C -0.038499 0.033089 -0.040826 -0.012679 -0.064401 3 O -0.016806 0.017206 -0.001017 -0.001147 0.000302 4 O -0.001516 -0.000580 -0.000433 0.001980 0.002570 5 H 0.000371 0.000024 0.000041 -0.000063 -0.000357 6 C 0.239156 -0.014024 0.457442 -0.054802 -0.034488 7 O 7.976528 0.277073 -0.051285 0.007102 -0.009718 8 H 0.277073 0.424922 -0.001414 0.000149 -0.000575 9 O -0.051285 -0.001414 8.044917 -0.005121 0.004001 10 H 0.007102 0.000149 -0.005121 0.512074 -0.031049 11 H -0.009718 -0.000575 0.004001 -0.031049 0.522871 Mulliken charges: 1 1 C -0.201930 2 C 0.532123 3 O -0.473152 4 O -0.402235 5 H 0.304011 6 C 0.381157 7 O -0.381061 8 H 0.281436 9 O -0.377559 10 H 0.166863 11 H 0.170347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135280 2 C 0.532123 3 O -0.473152 4 O -0.098224 6 C 0.381157 7 O -0.099624 9 O -0.377559 Electronic spatial extent (au): = 771.0400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9484 Y= -0.1625 Z= 1.9203 Tot= 4.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0430 YY= -39.3860 ZZ= -41.6193 XY= 0.3707 XZ= -2.4449 YZ= 0.4984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6936 YY= 1.9635 ZZ= -0.2698 XY= 0.3707 XZ= -2.4449 YZ= 0.4984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.6383 YYY= 5.8029 ZZZ= 1.0275 XYY= -1.4133 XXY= 8.8967 XXZ= -1.3347 XZZ= 2.3422 YZZ= -0.7113 YYZ= 3.7464 XYZ= 6.6412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.1339 YYYY= -158.8082 ZZZZ= -106.8797 XXXY= 24.4713 XXXZ= -24.7634 YYYX= -7.9384 YYYZ= 7.1922 ZZZX= 0.5439 ZZZY= -0.4531 XXYY= -149.8886 XXZZ= -133.7395 YYZZ= -48.4308 XXYZ= -3.6057 YYXZ= -0.2266 ZZXY= -1.3347 N-N= 3.003815676006D+02 E-N=-1.582984835532D+03 KE= 4.163486945040D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009469210 -0.003544667 0.005975962 2 6 -0.005621308 0.002704822 0.007666864 3 8 0.017592097 0.001974142 0.003421243 4 8 -0.010335142 -0.001013416 -0.023595080 5 1 0.007637719 -0.000716143 0.001925580 6 6 0.003096859 -0.003035335 0.007317241 7 8 0.006651046 -0.004852172 0.001626065 8 1 -0.005214696 -0.000823069 -0.004104701 9 8 -0.003491062 0.008096725 -0.002657283 10 1 0.000144894 0.002642983 0.001677008 11 1 -0.000991198 -0.001433871 0.000747100 ------------------------------------------------------------------- Cartesian Forces: Max 0.023595080 RMS 0.006905330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020882913 RMS 0.006393130 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00420 0.00478 0.00873 0.00884 0.02094 Eigenvalues --- 0.02328 0.04896 0.06389 0.09764 0.13163 Eigenvalues --- 0.16000 0.16000 0.22035 0.24985 0.24997 Eigenvalues --- 0.25000 0.25000 0.29785 0.30196 0.34237 Eigenvalues --- 0.34296 0.51058 0.52665 0.54276 0.54616 Eigenvalues --- 1.05571 1.06583 RFO step: Lambda=-8.97695880D-03 EMin= 4.20415741D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09746223 RMS(Int)= 0.00505072 Iteration 2 RMS(Cart)= 0.00577484 RMS(Int)= 0.00023038 Iteration 3 RMS(Cart)= 0.00002224 RMS(Int)= 0.00022979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88395 -0.01058 0.00000 -0.03449 -0.03449 2.84946 R2 2.87574 0.00014 0.00000 0.00043 0.00043 2.87617 R3 2.06932 -0.00280 0.00000 -0.00796 -0.00796 2.06136 R4 2.06834 -0.00089 0.00000 -0.00252 -0.00252 2.06583 R5 2.26487 0.01655 0.00000 0.01554 0.01554 2.28041 R6 2.55475 -0.00716 0.00000 -0.01289 -0.01289 2.54186 R7 1.82481 0.00260 0.00000 0.00472 0.00472 1.82953 R8 2.58812 -0.00457 0.00000 -0.00880 -0.00880 2.57933 R9 2.26113 -0.00623 0.00000 -0.00580 -0.00580 2.25533 R10 1.83968 -0.00427 0.00000 -0.00797 -0.00797 1.83171 A1 1.95536 -0.00360 0.00000 -0.01528 -0.01525 1.94010 A2 1.90912 0.00201 0.00000 0.01173 0.01179 1.92091 A3 1.90092 -0.00141 0.00000 -0.01727 -0.01719 1.88373 A4 1.89624 0.00078 0.00000 0.00683 0.00682 1.90307 A5 1.90896 0.00329 0.00000 0.02010 0.01996 1.92891 A6 1.89225 -0.00100 0.00000 -0.00581 -0.00588 1.88637 A7 2.15695 0.00265 0.00000 0.01028 0.01027 2.16723 A8 2.02699 -0.02088 0.00000 -0.08060 -0.08060 1.94639 A9 2.09907 0.01823 0.00000 0.07043 0.07043 2.16949 A10 1.93579 -0.01357 0.00000 -0.08034 -0.08034 1.85545 A11 1.99401 0.00308 0.00000 0.01095 0.01017 2.00418 A12 2.15026 0.00038 0.00000 0.00057 -0.00023 2.15003 A13 2.13796 -0.00351 0.00000 -0.01455 -0.01531 2.12264 A14 1.92923 -0.00449 0.00000 -0.02656 -0.02656 1.90267 D1 -0.02195 0.00145 0.00000 0.08985 0.08995 0.06800 D2 3.09984 0.00161 0.00000 0.09704 0.09710 -3.08625 D3 2.08177 0.00145 0.00000 0.09650 0.09653 2.17830 D4 -1.07962 0.00162 0.00000 0.10369 0.10367 -0.97595 D5 -2.13609 0.00059 0.00000 0.08618 0.08611 -2.04997 D6 0.98570 0.00075 0.00000 0.09337 0.09326 1.07896 D7 -1.21809 0.00217 0.00000 0.11510 0.11508 -1.10301 D8 1.96967 0.00349 0.00000 0.18791 0.18802 2.15769 D9 2.95391 0.00142 0.00000 0.10552 0.10551 3.05943 D10 -0.14151 0.00275 0.00000 0.17833 0.17845 0.03694 D11 0.89140 0.00029 0.00000 0.09708 0.09691 0.98831 D12 -2.20402 0.00162 0.00000 0.16989 0.16985 -2.03418 D13 -3.12249 -0.00056 0.00000 -0.02062 -0.02069 3.14000 D14 -0.00000 -0.00057 0.00000 -0.01434 -0.01427 -0.01427 D15 0.96293 -0.00331 0.00000 -0.09460 -0.09487 0.86806 D16 -2.22446 -0.00450 0.00000 -0.16639 -0.16611 -2.39058 Item Value Threshold Converged? Maximum Force 0.020883 0.000450 NO RMS Force 0.006393 0.000300 NO Maximum Displacement 0.353626 0.001800 NO RMS Displacement 0.096978 0.001200 NO Predicted change in Energy=-5.578365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003353 -0.006268 0.020884 2 6 0 0.026838 0.058213 1.527074 3 8 0 1.033495 0.187131 2.179953 4 8 0 -1.209456 -0.030182 2.049602 5 1 0 -1.102463 0.017272 3.010648 6 6 0 1.403968 0.016105 -0.558292 7 8 0 2.109167 1.157387 -0.306936 8 1 0 2.057743 1.358325 0.639913 9 8 0 1.825802 -0.833265 -1.282856 10 1 0 -0.507633 -0.917126 -0.304590 11 1 0 -0.580311 0.848814 -0.341075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507872 0.000000 3 O 2.402922 1.206743 0.000000 4 O 2.360287 1.345092 2.257221 0.000000 5 H 3.185480 1.864936 2.298091 0.968147 0.000000 6 C 1.522005 2.499402 2.768481 3.692322 4.361139 7 O 2.433988 2.984606 2.878034 4.239912 4.756132 8 H 2.548220 2.569421 2.189178 3.819655 4.172015 9 O 2.393632 3.453507 3.695944 4.578538 5.266149 10 H 1.090823 2.142880 3.125286 2.611790 3.495386 11 H 1.093188 2.117466 3.065579 2.623699 3.492585 6 7 8 9 10 6 C 0.000000 7 O 1.364921 0.000000 8 H 1.914333 0.969300 0.000000 9 O 1.193468 2.235042 2.924706 0.000000 10 H 2.142312 3.339349 3.556812 2.531591 0.000000 11 H 2.162857 2.707337 2.860292 3.083135 1.767812 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039169 -0.812744 0.387506 2 6 0 1.185505 0.046134 -0.083576 3 8 0 1.053059 1.121511 -0.614850 4 8 0 2.372925 -0.529605 0.176866 5 1 0 3.048790 0.079097 -0.154792 6 6 0 -1.300478 -0.191010 0.019688 7 8 0 -1.551842 1.016449 0.604385 8 1 0 -0.786486 1.596497 0.472790 9 8 0 -2.128997 -0.758492 -0.625204 10 1 0 0.106083 -1.804885 -0.060906 11 1 0 0.125268 -0.923883 1.471617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7195972 1.7493234 1.5250049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3589346265 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 5.19D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.009438 -0.004798 0.004268 Ang= -1.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.790523568 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003354213 -0.003718634 0.003099399 2 6 -0.003003503 -0.000103355 -0.006944210 3 8 -0.002534399 0.002272276 0.004960250 4 8 0.004957873 -0.000685057 0.001561677 5 1 -0.002309902 -0.000095288 0.004161227 6 6 -0.001617385 0.007474646 -0.006142154 7 8 0.004893938 -0.006967585 0.001476728 8 1 -0.003657475 0.002264568 0.001143352 9 8 -0.000436222 -0.001191107 -0.002758939 10 1 -0.000403780 0.000637763 0.001006948 11 1 0.000756642 0.000111774 -0.001564278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007474646 RMS 0.003405961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007767351 RMS 0.002805904 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.24D-03 DEPred=-5.58D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 5.0454D-01 1.4783D+00 Trust test= 9.39D-01 RLast= 4.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00448 0.00899 0.01043 0.01811 Eigenvalues --- 0.02330 0.04960 0.06389 0.09666 0.13068 Eigenvalues --- 0.15890 0.16858 0.21715 0.24221 0.24904 Eigenvalues --- 0.25000 0.28855 0.30141 0.34192 0.34279 Eigenvalues --- 0.36758 0.50807 0.52943 0.54059 0.55064 Eigenvalues --- 1.04904 1.07128 RFO step: Lambda=-5.44426967D-03 EMin= 3.62115016D-03 Quartic linear search produced a step of 0.15356. Iteration 1 RMS(Cart)= 0.12168668 RMS(Int)= 0.02376624 Iteration 2 RMS(Cart)= 0.02760404 RMS(Int)= 0.00116728 Iteration 3 RMS(Cart)= 0.00065515 RMS(Int)= 0.00099048 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00099048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 0.00374 -0.00530 0.00232 -0.00297 2.84649 R2 2.87617 0.00166 0.00007 0.00542 0.00548 2.88165 R3 2.06136 -0.00065 -0.00122 -0.00409 -0.00531 2.05605 R4 2.06583 0.00021 -0.00039 -0.00013 -0.00052 2.06531 R5 2.28041 0.00081 0.00239 0.00522 0.00761 2.28803 R6 2.54186 -0.00016 -0.00198 -0.00397 -0.00595 2.53590 R7 1.82953 0.00387 0.00072 0.00828 0.00901 1.83854 R8 2.57933 -0.00281 -0.00135 -0.00786 -0.00921 2.57011 R9 2.25533 0.00237 -0.00089 0.00050 -0.00039 2.25494 R10 1.83171 0.00178 -0.00122 0.00100 -0.00022 1.83149 A1 1.94010 0.00740 -0.00234 0.03076 0.02833 1.96843 A2 1.92091 -0.00154 0.00181 0.00329 0.00491 1.92582 A3 1.88373 -0.00219 -0.00264 -0.01499 -0.01757 1.86617 A4 1.90307 -0.00208 0.00105 -0.00323 -0.00243 1.90063 A5 1.92891 -0.00247 0.00306 -0.00859 -0.00543 1.92348 A6 1.88637 0.00071 -0.00090 -0.00832 -0.00927 1.87710 A7 2.16723 0.00476 0.00158 0.02113 0.02265 2.18988 A8 1.94639 0.00300 -0.01238 -0.01129 -0.02372 1.92267 A9 2.16949 -0.00777 0.01081 -0.01005 0.00071 2.17021 A10 1.85545 0.00507 -0.01234 0.00771 -0.00462 1.85083 A11 2.00418 0.00153 0.00156 0.01473 0.01269 2.01687 A12 2.15003 -0.00136 -0.00003 0.00035 -0.00329 2.14674 A13 2.12264 0.00010 -0.00235 0.00240 -0.00356 2.11908 A14 1.90267 -0.00071 -0.00408 -0.01159 -0.01567 1.88700 D1 0.06800 0.00099 0.01381 0.13548 0.14922 0.21722 D2 -3.08625 0.00067 0.01491 0.11672 0.13147 -2.95477 D3 2.17830 0.00221 0.01482 0.15384 0.16877 2.34706 D4 -0.97595 0.00189 0.01592 0.13507 0.15102 -0.82493 D5 -2.04997 0.00092 0.01322 0.13694 0.15024 -1.89973 D6 1.07896 0.00060 0.01432 0.11817 0.13250 1.21146 D7 -1.10301 0.00332 0.01767 0.26618 0.28385 -0.81916 D8 2.15769 0.00068 0.02887 0.10225 0.13120 2.28888 D9 3.05943 0.00188 0.01620 0.24448 0.26063 -2.96313 D10 0.03694 -0.00076 0.02740 0.08055 0.10798 0.14491 D11 0.98831 0.00377 0.01488 0.26178 0.27660 1.26491 D12 -2.03418 0.00113 0.02608 0.09785 0.12395 -1.91023 D13 3.14000 0.00006 -0.00318 0.00367 0.00037 3.14038 D14 -0.01427 -0.00015 -0.00219 -0.01486 -0.01693 -0.03120 D15 0.86806 -0.00476 -0.01457 -0.23983 -0.25441 0.61365 D16 -2.39058 -0.00228 -0.02551 -0.07891 -0.10440 -2.49498 Item Value Threshold Converged? Maximum Force 0.007767 0.000450 NO RMS Force 0.002806 0.000300 NO Maximum Displacement 0.568862 0.001800 NO RMS Displacement 0.142231 0.001200 NO Predicted change in Energy=-4.038107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001370 -0.002620 0.015797 2 6 0 0.037822 0.143056 1.514521 3 8 0 1.001004 0.488160 2.161938 4 8 0 -1.167623 -0.129563 2.037389 5 1 0 -1.074589 -0.019214 2.999536 6 6 0 1.385118 0.036847 -0.617788 7 8 0 2.198104 1.039081 -0.188480 8 1 0 2.019375 1.190170 0.752023 9 8 0 1.759867 -0.770880 -1.412153 10 1 0 -0.488863 -0.935111 -0.260937 11 1 0 -0.615050 0.816480 -0.367519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506297 0.000000 3 O 2.418996 1.210771 0.000000 4 O 2.337326 1.341942 2.258327 0.000000 5 H 3.170926 1.862541 2.295014 0.972913 0.000000 6 C 1.524906 2.524526 2.842200 3.687024 4.374738 7 O 2.442245 2.893077 2.694629 4.200993 4.689771 8 H 2.459307 2.367363 1.875569 3.681144 4.010803 9 O 2.393997 3.516553 3.864606 4.569554 5.297371 10 H 1.088013 2.142917 3.180524 2.528225 3.436950 11 H 1.092913 2.102812 3.019533 2.642710 3.499516 6 7 8 9 10 6 C 0.000000 7 O 1.360046 0.000000 8 H 1.899689 0.969184 0.000000 9 O 1.193262 2.228315 2.932016 0.000000 10 H 2.140993 3.335038 3.440083 2.531612 0.000000 11 H 2.161281 2.827622 2.886731 3.041579 1.759362 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024899 -0.819976 0.374154 2 6 0 1.182326 0.045841 -0.049706 3 8 0 1.104493 1.204534 -0.392252 4 8 0 2.331495 -0.641121 0.041409 5 1 0 3.033011 -0.030868 -0.244991 6 6 0 -1.328553 -0.196046 0.051327 7 8 0 -1.469786 1.111314 0.398585 8 1 0 -0.616501 1.551823 0.267544 9 8 0 -2.203308 -0.790926 -0.500759 10 1 0 0.086685 -1.794985 -0.104710 11 1 0 0.121632 -0.975288 1.451641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7602799 1.8096771 1.4822134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.2978596849 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 5.02D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999915 0.000163 -0.003024 0.012711 Ang= 1.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.794343061 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006049248 -0.000198230 -0.001856484 2 6 -0.004053882 0.000677273 -0.007330420 3 8 -0.006280332 -0.000350594 0.003733716 4 8 0.006875396 0.000337457 0.009501371 5 1 -0.003718321 -0.000449609 0.000387804 6 6 0.009710540 0.002599281 0.011138607 7 8 -0.000808041 -0.006581148 -0.009716209 8 1 -0.003255081 0.003984005 0.005926263 9 8 -0.003683465 -0.000845156 -0.010506217 10 1 -0.000909680 -0.000269705 0.000493030 11 1 0.000073617 0.001096427 -0.001771460 ------------------------------------------------------------------- Cartesian Forces: Max 0.011138607 RMS 0.005138333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012248493 RMS 0.004365920 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.82D-03 DEPred=-4.04D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 8.4853D-01 2.0768D+00 Trust test= 9.46D-01 RLast= 6.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00448 0.00891 0.01396 0.02328 Eigenvalues --- 0.04152 0.04790 0.06357 0.09933 0.13226 Eigenvalues --- 0.15849 0.16760 0.20777 0.24203 0.24997 Eigenvalues --- 0.25459 0.28585 0.30157 0.33088 0.34247 Eigenvalues --- 0.34611 0.50582 0.53200 0.54703 0.54974 Eigenvalues --- 1.05111 1.07669 RFO step: Lambda=-7.88775472D-03 EMin= 1.54015638D-03 Quartic linear search produced a step of 0.39621. Iteration 1 RMS(Cart)= 0.14411463 RMS(Int)= 0.03155137 Iteration 2 RMS(Cart)= 0.02335822 RMS(Int)= 0.00116854 Iteration 3 RMS(Cart)= 0.00078262 RMS(Int)= 0.00081097 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00081097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84649 0.00609 -0.00118 0.01682 0.01564 2.86213 R2 2.88165 0.00308 0.00217 0.01314 0.01531 2.89697 R3 2.05605 0.00051 -0.00210 -0.00341 -0.00551 2.05054 R4 2.06531 0.00140 -0.00021 0.00277 0.00257 2.06787 R5 2.28803 -0.00310 0.00302 0.00368 0.00670 2.29472 R6 2.53590 0.00104 -0.00236 -0.00304 -0.00540 2.53050 R7 1.83854 -0.00002 0.00357 0.00902 0.01259 1.85113 R8 2.57011 -0.00554 -0.00365 -0.01649 -0.02014 2.54997 R9 2.25494 0.00641 -0.00015 0.00491 0.00476 2.25970 R10 1.83149 0.00697 -0.00009 0.01064 0.01055 1.84204 A1 1.96843 0.01225 0.01123 0.07466 0.08551 2.05394 A2 1.92582 -0.00357 0.00195 -0.00650 -0.00548 1.92034 A3 1.86617 -0.00304 -0.00696 -0.02269 -0.02938 1.83679 A4 1.90063 -0.00351 -0.00096 -0.01399 -0.01616 1.88448 A5 1.92348 -0.00378 -0.00215 -0.02086 -0.02272 1.90076 A6 1.87710 0.00121 -0.00367 -0.01472 -0.01904 1.85806 A7 2.18988 0.00364 0.00898 0.03326 0.04221 2.23209 A8 1.92267 0.00765 -0.00940 0.00903 -0.00039 1.92228 A9 2.17021 -0.01127 0.00028 -0.04195 -0.04169 2.12852 A10 1.85083 0.00687 -0.00183 0.03699 0.03516 1.88598 A11 2.01687 0.00263 0.00503 0.01858 0.02092 2.03778 A12 2.14674 -0.00471 -0.00131 -0.01808 -0.02206 2.12468 A13 2.11908 0.00224 -0.00141 0.00411 -0.00001 2.11907 A14 1.88700 0.00133 -0.00621 -0.00672 -0.01293 1.87407 D1 0.21722 0.00062 0.05912 0.10996 0.16862 0.38584 D2 -2.95477 0.00103 0.05209 0.12133 0.17300 -2.78178 D3 2.34706 0.00206 0.06687 0.13945 0.20649 2.55355 D4 -0.82493 0.00248 0.05984 0.15082 0.21087 -0.61406 D5 -1.89973 -0.00010 0.05953 0.10564 0.16540 -1.73433 D6 1.21146 0.00031 0.05250 0.11701 0.16978 1.38124 D7 -0.81916 -0.00190 0.11246 0.06977 0.18260 -0.63656 D8 2.28888 0.00345 0.05198 0.22518 0.27712 2.56601 D9 -2.96313 -0.00312 0.10326 0.03750 0.14102 -2.82211 D10 0.14491 0.00224 0.04278 0.19291 0.23555 0.38046 D11 1.26491 -0.00030 0.10959 0.07580 0.18536 1.45027 D12 -1.91023 0.00506 0.04911 0.23121 0.27989 -1.63034 D13 3.14038 0.00007 0.00015 -0.00192 -0.00170 3.13868 D14 -0.03120 0.00079 -0.00671 0.01086 0.00408 -0.02712 D15 0.61365 -0.00051 -0.10080 -0.13585 -0.23620 0.37745 D16 -2.49498 -0.00563 -0.04136 -0.28811 -0.32993 -2.82491 Item Value Threshold Converged? Maximum Force 0.012248 0.000450 NO RMS Force 0.004366 0.000300 NO Maximum Displacement 0.524400 0.001800 NO RMS Displacement 0.150282 0.001200 NO Predicted change in Energy=-6.068533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043702 -0.000488 0.044807 2 6 0 0.008747 0.222812 1.542421 3 8 0 0.845356 0.765660 2.235214 4 8 0 -1.136459 -0.248152 2.052165 5 1 0 -1.125808 -0.091010 3.018994 6 6 0 1.412414 0.013128 -0.645528 7 8 0 2.322574 0.889998 -0.172713 8 1 0 2.061875 1.117154 0.738663 9 8 0 1.643607 -0.672686 -1.597420 10 1 0 -0.446970 -0.936054 -0.202969 11 1 0 -0.575242 0.796044 -0.379309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514573 0.000000 3 O 2.455100 1.214315 0.000000 4 O 2.341710 1.339083 2.233588 0.000000 5 H 3.197145 1.888377 2.287725 0.979574 0.000000 6 C 1.533010 2.607943 3.030929 3.720560 4.458939 7 O 2.456326 2.956454 2.827675 4.267362 4.800075 8 H 2.409062 2.379329 1.960391 3.717350 4.101329 9 O 2.389237 3.651477 4.170746 4.607436 5.414729 10 H 1.085097 2.144070 3.242017 2.456468 3.399407 11 H 1.094271 2.088704 2.975693 2.705065 3.555060 6 7 8 9 10 6 C 0.000000 7 O 1.349387 0.000000 8 H 1.885910 0.974767 0.000000 9 O 1.195780 2.220983 2.972500 0.000000 10 H 2.134037 3.317492 3.375890 2.526730 0.000000 11 H 2.152813 2.906689 2.882248 2.926474 1.745770 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011784 -0.765867 0.340815 2 6 0 1.225299 0.039083 0.000797 3 8 0 1.311788 1.238705 -0.166492 4 8 0 2.293429 -0.765334 -0.071002 5 1 0 3.072979 -0.215788 -0.294311 6 6 0 -1.375587 -0.152629 0.003026 7 8 0 -1.496617 1.182329 0.158213 8 1 0 -0.598873 1.561131 0.131078 9 8 0 -2.306801 -0.829441 -0.320481 10 1 0 0.040826 -1.743537 -0.126976 11 1 0 0.043110 -0.935398 1.420479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8003592 1.7472121 1.3876597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3410645467 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.98D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999812 0.009445 0.002620 0.016709 Ang= 2.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.798360529 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004420557 0.000508785 0.003163467 2 6 0.000520808 -0.000280809 0.004269869 3 8 0.000918065 -0.001546305 -0.011242036 4 8 -0.002589943 -0.001308397 0.009249092 5 1 0.000163388 -0.000094518 -0.007607979 6 6 0.003706640 0.005427170 0.000973930 7 8 -0.005404656 -0.006238028 0.003588804 8 1 0.001214310 0.005513913 0.003596606 9 8 -0.002899843 -0.001614732 -0.003273377 10 1 -0.001299079 -0.001648357 0.000442716 11 1 0.001249753 0.001281278 -0.003161093 ------------------------------------------------------------------- Cartesian Forces: Max 0.011242036 RMS 0.004042859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015109196 RMS 0.004801875 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.02D-03 DEPred=-6.07D-03 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-01 DXNew= 1.4270D+00 2.4757D+00 Trust test= 6.62D-01 RLast= 8.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00444 0.00850 0.01343 0.02334 Eigenvalues --- 0.03759 0.04313 0.06410 0.10716 0.13744 Eigenvalues --- 0.16008 0.16639 0.22961 0.24530 0.24991 Eigenvalues --- 0.25776 0.28602 0.30177 0.34211 0.34268 Eigenvalues --- 0.40147 0.50168 0.52424 0.54607 0.55380 Eigenvalues --- 1.05111 1.06298 RFO step: Lambda=-3.72742616D-03 EMin= 2.81804340D-03 Quartic linear search produced a step of -0.03330. Iteration 1 RMS(Cart)= 0.08752401 RMS(Int)= 0.00393117 Iteration 2 RMS(Cart)= 0.00442632 RMS(Int)= 0.00013641 Iteration 3 RMS(Cart)= 0.00001337 RMS(Int)= 0.00013597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86213 -0.00572 -0.00052 -0.00888 -0.00940 2.85273 R2 2.89697 -0.00519 -0.00051 -0.00912 -0.00963 2.88734 R3 2.05054 0.00191 0.00018 0.00356 0.00375 2.05428 R4 2.06787 0.00145 -0.00009 0.00451 0.00443 2.07230 R5 2.29472 -0.00647 -0.00022 -0.00407 -0.00429 2.29043 R6 2.53050 0.00319 0.00018 0.00394 0.00412 2.53462 R7 1.85113 -0.00752 -0.00042 -0.00847 -0.00889 1.84224 R8 2.54997 -0.00078 0.00067 -0.00692 -0.00625 2.54373 R9 2.25970 0.00297 -0.00016 0.00415 0.00399 2.26368 R10 1.84204 0.00432 -0.00035 0.01073 0.01038 1.85242 A1 2.05394 -0.01176 -0.00285 -0.01907 -0.02204 2.03190 A2 1.92034 0.00340 0.00018 0.01488 0.01514 1.93548 A3 1.83679 0.00508 0.00098 0.00687 0.00734 1.84413 A4 1.88448 0.00484 0.00054 0.01822 0.01896 1.90344 A5 1.90076 0.00002 0.00076 -0.02438 -0.02380 1.87696 A6 1.85806 -0.00087 0.00063 0.00421 0.00489 1.86295 A7 2.23209 -0.01511 -0.00141 -0.03733 -0.03873 2.19336 A8 1.92228 0.00870 0.00001 0.03275 0.03276 1.95504 A9 2.12852 0.00640 0.00139 0.00461 0.00600 2.13452 A10 1.88598 -0.00131 -0.00117 0.00781 0.00664 1.89262 A11 2.03778 -0.00531 -0.00070 -0.01181 -0.01260 2.02518 A12 2.12468 -0.00085 0.00073 -0.01049 -0.00985 2.11483 A13 2.11907 0.00619 0.00000 0.02047 0.02036 2.13943 A14 1.87407 0.00844 0.00043 0.04039 0.04082 1.91489 D1 0.38584 -0.00116 -0.00562 0.04201 0.03643 0.42226 D2 -2.78178 -0.00115 -0.00576 0.04378 0.03803 -2.74374 D3 2.55355 -0.00084 -0.00688 0.06512 0.05818 2.61173 D4 -0.61406 -0.00083 -0.00702 0.06690 0.05978 -0.55428 D5 -1.73433 0.00238 -0.00551 0.08051 0.07507 -1.65926 D6 1.38124 0.00239 -0.00565 0.08228 0.07668 1.45792 D7 -0.63656 0.00184 -0.00608 0.14736 0.14114 -0.49542 D8 2.56601 0.00104 -0.00923 0.18029 0.17078 2.73679 D9 -2.82211 0.00199 -0.00470 0.12580 0.12113 -2.70098 D10 0.38046 0.00120 -0.00784 0.15873 0.15077 0.53123 D11 1.45027 0.00044 -0.00617 0.12383 0.11798 1.56826 D12 -1.63034 -0.00035 -0.00932 0.15676 0.14762 -1.48272 D13 3.13868 0.00099 0.00006 0.02643 0.02646 -3.11805 D14 -0.02712 0.00061 -0.00014 0.02730 0.02719 0.00008 D15 0.37745 -0.00226 0.00787 -0.12304 -0.11497 0.26248 D16 -2.82491 -0.00173 0.01099 -0.15701 -0.14622 -2.97113 Item Value Threshold Converged? Maximum Force 0.015109 0.000450 NO RMS Force 0.004802 0.000300 NO Maximum Displacement 0.209507 0.001800 NO RMS Displacement 0.087559 0.001200 NO Predicted change in Energy=-2.235361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034796 -0.025846 0.026528 2 6 0 0.001695 0.240798 1.512025 3 8 0 0.833238 0.862729 2.137155 4 8 0 -1.094161 -0.272314 2.090647 5 1 0 -1.073152 -0.052455 3.040168 6 6 0 1.409087 0.010369 -0.640205 7 8 0 2.325479 0.808908 -0.061847 8 1 0 2.026556 1.057667 0.837969 9 8 0 1.614085 -0.566475 -1.669849 10 1 0 -0.449089 -0.970441 -0.208706 11 1 0 -0.574741 0.763465 -0.429560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509601 0.000000 3 O 2.425247 1.212044 0.000000 4 O 2.365561 1.341264 2.237265 0.000000 5 H 3.210963 1.891168 2.299417 0.974869 0.000000 6 C 1.527913 2.581848 2.961731 3.715335 4.439662 7 O 2.439642 2.863528 2.658062 4.182847 4.681361 8 H 2.408224 2.285101 1.774794 3.616204 3.961091 9 O 2.379943 3.657295 4.140728 4.643539 5.446992 10 H 1.087079 2.152027 3.241595 2.488076 3.433269 11 H 1.096614 2.091700 2.929212 2.773820 3.599049 6 7 8 9 10 6 C 0.000000 7 O 1.346082 0.000000 8 H 1.913922 0.980258 0.000000 9 O 1.197890 2.232359 3.016143 0.000000 10 H 2.144994 3.299376 3.367131 2.560237 0.000000 11 H 2.132392 2.923791 2.908596 2.845701 1.752426 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028190 -0.801095 0.307432 2 6 0 1.210044 0.013440 0.020721 3 8 0 1.262225 1.222873 -0.039273 4 8 0 2.294534 -0.759497 -0.138781 5 1 0 3.063670 -0.182340 -0.299060 6 6 0 -1.366909 -0.140601 -0.018293 7 8 0 -1.394314 1.203538 0.048590 8 1 0 -0.478443 1.552443 0.067286 9 8 0 -2.348081 -0.796351 -0.223802 10 1 0 0.020431 -1.767767 -0.187466 11 1 0 -0.010235 -0.997296 1.386202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9209321 1.7859279 1.4053358 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.1769516224 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.79D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.004456 -0.000834 0.005785 Ang= -0.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800318679 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807085 -0.000649425 0.004225746 2 6 -0.003947876 -0.002746975 0.001617896 3 8 0.000787133 0.000512471 0.000067319 4 8 0.000360075 0.000223293 0.001866706 5 1 0.000835504 0.000049706 -0.003404042 6 6 0.003135695 0.010286462 0.000858199 7 8 0.000291710 -0.006737854 -0.004627235 8 1 -0.001318924 0.001232063 0.000624361 9 8 0.000418125 -0.001413704 0.000289930 10 1 -0.000627730 -0.000404054 0.000349066 11 1 0.000873374 -0.000351985 -0.001867946 ------------------------------------------------------------------- Cartesian Forces: Max 0.010286462 RMS 0.002783901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005685896 RMS 0.002013260 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.96D-03 DEPred=-2.24D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.4000D+00 1.2962D+00 Trust test= 8.76D-01 RLast= 4.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00462 0.00872 0.01240 0.02320 Eigenvalues --- 0.04161 0.04397 0.06510 0.10320 0.13134 Eigenvalues --- 0.15829 0.16691 0.22161 0.23563 0.24799 Eigenvalues --- 0.26930 0.28775 0.30504 0.34168 0.34267 Eigenvalues --- 0.42932 0.51466 0.52854 0.53640 0.55815 Eigenvalues --- 1.05210 1.06201 RFO step: Lambda=-1.16224735D-03 EMin= 3.32840531D-03 Quartic linear search produced a step of -0.01046. Iteration 1 RMS(Cart)= 0.03561662 RMS(Int)= 0.00248514 Iteration 2 RMS(Cart)= 0.00320480 RMS(Int)= 0.00015190 Iteration 3 RMS(Cart)= 0.00002074 RMS(Int)= 0.00015094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85273 -0.00016 0.00010 -0.00541 -0.00531 2.84742 R2 2.88734 0.00360 0.00010 0.00998 0.01008 2.89742 R3 2.05428 0.00055 -0.00004 0.00181 0.00177 2.05605 R4 2.07230 0.00004 -0.00005 0.00216 0.00212 2.07442 R5 2.29043 0.00084 0.00004 0.00126 0.00131 2.29174 R6 2.53462 -0.00174 -0.00004 -0.00333 -0.00337 2.53125 R7 1.84224 -0.00329 0.00009 -0.00796 -0.00786 1.83437 R8 2.54373 -0.00569 0.00007 -0.01693 -0.01686 2.52686 R9 2.26368 0.00050 -0.00004 0.00226 0.00221 2.26590 R10 1.85242 0.00129 -0.00011 0.00762 0.00751 1.85993 A1 2.03190 0.00445 0.00023 0.02275 0.02296 2.05486 A2 1.93548 -0.00232 -0.00016 -0.00748 -0.00770 1.92778 A3 1.84413 0.00089 -0.00008 0.01193 0.01199 1.85612 A4 1.90344 -0.00074 -0.00020 0.00131 0.00102 1.90446 A5 1.87696 -0.00282 0.00025 -0.02480 -0.02464 1.85232 A6 1.86295 0.00027 -0.00005 -0.00659 -0.00671 1.85625 A7 2.19336 -0.00063 0.00041 -0.01180 -0.01139 2.18197 A8 1.95504 0.00027 -0.00034 0.00648 0.00614 1.96117 A9 2.13452 0.00036 -0.00006 0.00541 0.00534 2.13986 A10 1.89262 -0.00220 -0.00007 -0.01435 -0.01442 1.87820 A11 2.02518 0.00555 0.00013 0.02221 0.02186 2.04704 A12 2.11483 -0.00273 0.00010 -0.01637 -0.01674 2.09809 A13 2.13943 -0.00265 -0.00021 -0.00125 -0.00193 2.13750 A14 1.91489 -0.00066 -0.00043 0.00867 0.00824 1.92313 D1 0.42226 -0.00021 -0.00038 0.03068 0.03037 0.45264 D2 -2.74374 -0.00028 -0.00040 0.03519 0.03486 -2.70888 D3 2.61173 0.00038 -0.00061 0.04460 0.04401 2.65574 D4 -0.55428 0.00031 -0.00063 0.04912 0.04850 -0.50578 D5 -1.65926 0.00005 -0.00079 0.03979 0.03892 -1.62033 D6 1.45792 -0.00001 -0.00080 0.04431 0.04341 1.50133 D7 -0.49542 0.00010 -0.00148 0.06856 0.06714 -0.42829 D8 2.73679 -0.00178 -0.00179 0.01312 0.01151 2.74830 D9 -2.70098 0.00039 -0.00127 0.05958 0.05827 -2.64271 D10 0.53123 -0.00149 -0.00158 0.00415 0.00265 0.53388 D11 1.56826 0.00195 -0.00123 0.07987 0.07844 1.64670 D12 -1.48272 0.00007 -0.00154 0.02443 0.02282 -1.45990 D13 -3.11805 0.00027 -0.00028 0.01777 0.01747 -3.10058 D14 0.00008 0.00019 -0.00028 0.02183 0.02156 0.02164 D15 0.26248 -0.00214 0.00120 -0.17116 -0.17016 0.09233 D16 -2.97113 -0.00024 0.00153 -0.11571 -0.11398 -3.08511 Item Value Threshold Converged? Maximum Force 0.005686 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.117720 0.001800 NO RMS Displacement 0.036626 0.001200 NO Predicted change in Energy=-6.198702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038933 -0.019726 0.038704 2 6 0 -0.016106 0.244577 1.521111 3 8 0 0.794268 0.899379 2.141800 4 8 0 -1.090209 -0.309927 2.098202 5 1 0 -1.077025 -0.066988 3.037926 6 6 0 1.411907 0.019765 -0.642636 7 8 0 2.367611 0.746613 -0.054152 8 1 0 2.046918 1.094303 0.808973 9 8 0 1.587416 -0.555291 -1.680064 10 1 0 -0.449185 -0.962923 -0.197717 11 1 0 -0.560734 0.766624 -0.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506790 0.000000 3 O 2.416257 1.212735 0.000000 4 O 2.366582 1.339479 2.239547 0.000000 5 H 3.200457 1.877058 2.288808 0.970708 0.000000 6 C 1.533246 2.602223 2.984675 3.725786 4.443967 7 O 2.453292 2.900966 2.705726 4.207781 4.699831 8 H 2.422061 2.342060 1.839445 3.670904 4.009469 9 O 2.374615 3.668596 4.165548 4.637367 5.440323 10 H 1.088014 2.144757 3.238469 2.471550 3.415592 11 H 1.097735 2.099183 2.916865 2.805481 3.611411 6 7 8 9 10 6 C 0.000000 7 O 1.337158 0.000000 8 H 1.914429 0.984234 0.000000 9 O 1.199062 2.224241 3.021193 0.000000 10 H 2.151114 3.298100 3.387644 2.551717 0.000000 11 H 2.119212 2.953440 2.908903 2.811614 1.749693 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023001 -0.785919 0.308917 2 6 0 1.223657 0.013543 0.031211 3 8 0 1.283630 1.224626 0.011055 4 8 0 2.293818 -0.765615 -0.173418 5 1 0 3.059348 -0.183964 -0.307283 6 6 0 -1.374140 -0.133400 -0.006497 7 8 0 -1.421857 1.202861 -0.017580 8 1 0 -0.519466 1.575984 0.105653 9 8 0 -2.343247 -0.813725 -0.195545 10 1 0 0.028715 -1.754430 -0.184120 11 1 0 -0.026444 -0.988110 1.387865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9007613 1.7714902 1.3949280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6109864704 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.79D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001634 0.000183 -0.000858 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800633939 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399968 0.001376582 0.000162532 2 6 0.001736808 -0.000234137 -0.001352244 3 8 0.000081717 0.000730961 -0.000167264 4 8 0.000258323 0.000399001 -0.000610668 5 1 -0.000096934 -0.000055748 0.001052680 6 6 -0.000326816 -0.001235889 0.001836869 7 8 -0.000818875 0.002436326 0.002107327 8 1 0.000434418 -0.003124733 -0.002210882 9 8 0.000667423 0.000428322 -0.000197305 10 1 0.000782782 -0.000078804 -0.000683045 11 1 -0.000318878 -0.000641880 0.000061999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124733 RMS 0.001206504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623514 RMS 0.001340101 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.15D-04 DEPred=-6.20D-04 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.4000D+00 7.9617D-01 Trust test= 5.09D-01 RLast= 2.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00458 0.00881 0.01931 0.02334 Eigenvalues --- 0.03977 0.04277 0.06484 0.10267 0.13814 Eigenvalues --- 0.16218 0.16913 0.22079 0.23589 0.24751 Eigenvalues --- 0.27592 0.29143 0.30316 0.34169 0.34283 Eigenvalues --- 0.44961 0.51588 0.53475 0.53961 0.56683 Eigenvalues --- 1.05136 1.06192 RFO step: Lambda=-3.18235095D-04 EMin= 2.97521560D-03 Quartic linear search produced a step of -0.31389. Iteration 1 RMS(Cart)= 0.05038469 RMS(Int)= 0.00114745 Iteration 2 RMS(Cart)= 0.00138829 RMS(Int)= 0.00004788 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00004787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84742 -0.00098 0.00167 -0.00314 -0.00147 2.84595 R2 2.89742 -0.00076 -0.00316 0.00636 0.00320 2.90061 R3 2.05605 -0.00013 -0.00055 0.00034 -0.00021 2.05584 R4 2.07442 -0.00031 -0.00066 -0.00020 -0.00087 2.07355 R5 2.29174 0.00036 -0.00041 0.00149 0.00108 2.29282 R6 2.53125 -0.00008 0.00106 -0.00270 -0.00164 2.52961 R7 1.83437 0.00100 0.00247 -0.00221 0.00026 1.83463 R8 2.52686 -0.00069 0.00529 -0.00958 -0.00428 2.52258 R9 2.26590 0.00006 -0.00070 0.00062 -0.00008 2.26582 R10 1.85993 -0.00318 -0.00236 -0.00159 -0.00394 1.85599 A1 2.05486 -0.00462 -0.00721 0.00299 -0.00421 2.05064 A2 1.92778 0.00274 0.00242 0.00260 0.00503 1.93281 A3 1.85612 0.00060 -0.00376 0.00722 0.00341 1.85953 A4 1.90446 0.00031 -0.00032 -0.00500 -0.00529 1.89916 A5 1.85232 0.00183 0.00773 -0.00450 0.00327 1.85559 A6 1.85625 -0.00058 0.00210 -0.00397 -0.00185 1.85439 A7 2.18197 -0.00078 0.00358 -0.00217 0.00137 2.18334 A8 1.96117 0.00086 -0.00193 0.00085 -0.00112 1.96005 A9 2.13986 -0.00009 -0.00168 0.00104 -0.00068 2.13918 A10 1.87820 0.00048 0.00453 -0.00729 -0.00277 1.87543 A11 2.04704 -0.00217 -0.00686 0.00928 0.00256 2.04960 A12 2.09809 0.00192 0.00526 -0.00339 0.00201 2.10009 A13 2.13750 0.00025 0.00061 -0.00513 -0.00438 2.13312 A14 1.92313 -0.00250 -0.00259 -0.01323 -0.01582 1.90731 D1 0.45264 0.00056 -0.00953 0.05035 0.04079 0.49343 D2 -2.70888 0.00029 -0.01094 0.03467 0.02370 -2.68518 D3 2.65574 -0.00039 -0.01381 0.04822 0.03440 2.69014 D4 -0.50578 -0.00065 -0.01522 0.03254 0.01730 -0.48847 D5 -1.62033 0.00062 -0.01222 0.04880 0.03661 -1.58372 D6 1.50133 0.00036 -0.01363 0.03312 0.01952 1.52085 D7 -0.42829 0.00096 -0.02107 0.08947 0.06839 -0.35990 D8 2.74830 0.00101 -0.00361 0.06578 0.06211 2.81042 D9 -2.64271 0.00067 -0.01829 0.08794 0.06966 -2.57306 D10 0.53388 0.00072 -0.00083 0.06425 0.06338 0.59726 D11 1.64670 0.00026 -0.02462 0.09720 0.07265 1.71934 D12 -1.45990 0.00031 -0.00716 0.07351 0.06637 -1.39353 D13 -3.10058 -0.00005 -0.00548 0.00975 0.00427 -3.09632 D14 0.02164 -0.00032 -0.00677 -0.00553 -0.01230 0.00934 D15 0.09233 0.00149 0.05341 -0.02322 0.03026 0.12259 D16 -3.08511 0.00148 0.03578 0.00110 0.03680 -3.04831 Item Value Threshold Converged? Maximum Force 0.004624 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.176253 0.001800 NO RMS Displacement 0.050357 0.001200 NO Predicted change in Energy=-2.494581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034190 -0.021167 0.035260 2 6 0 -0.019816 0.265569 1.512735 3 8 0 0.757437 0.977145 2.114110 4 8 0 -1.065169 -0.323048 2.106572 5 1 0 -1.055447 -0.059835 3.041006 6 6 0 1.407846 0.033659 -0.647451 7 8 0 2.373532 0.719715 -0.032056 8 1 0 2.057204 1.001033 0.854177 9 8 0 1.578814 -0.499991 -1.707468 10 1 0 -0.430893 -0.978826 -0.188614 11 1 0 -0.583902 0.742152 -0.453945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506010 0.000000 3 O 2.416885 1.213307 0.000000 4 O 2.364329 1.338609 2.238851 0.000000 5 H 3.197392 1.874575 2.284954 0.970847 0.000000 6 C 1.534937 2.599693 2.989886 3.718559 4.436358 7 O 2.454783 2.884570 2.698900 4.181596 4.670044 8 H 2.410001 2.299699 1.810358 3.615369 3.949210 9 O 2.377444 3.675787 4.178642 4.644228 5.448034 10 H 1.087902 2.147578 3.246612 2.469864 3.415415 11 H 1.097277 2.100752 2.906771 2.814697 3.616659 6 7 8 9 10 6 C 0.000000 7 O 1.334891 0.000000 8 H 1.900622 0.982147 0.000000 9 O 1.199020 2.219520 3.007318 0.000000 10 H 2.148632 3.282431 3.346323 2.564200 0.000000 11 H 2.122844 2.987459 2.958656 2.791340 1.748022 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026147 -0.794771 0.297421 2 6 0 1.221362 0.008355 0.039003 3 8 0 1.293642 1.218671 0.084007 4 8 0 2.283158 -0.768151 -0.208994 5 1 0 3.050462 -0.184436 -0.323291 6 6 0 -1.374337 -0.127728 -0.008307 7 8 0 -1.400794 1.205447 -0.070595 8 1 0 -0.483318 1.551092 -0.012469 9 8 0 -2.360652 -0.794116 -0.152381 10 1 0 0.017336 -1.751091 -0.219388 11 1 0 -0.032572 -1.025506 1.370145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9275560 1.7721811 1.3972363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8670546143 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.84D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.002071 -0.000196 0.003053 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800612435 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425281 0.000252331 -0.000349061 2 6 -0.001139953 0.001300982 -0.001920750 3 8 0.001372896 -0.001663670 0.000077781 4 8 0.000409242 0.000259404 0.000196440 5 1 -0.000465006 -0.000143295 0.001142881 6 6 0.000482492 -0.001895951 -0.000349376 7 8 -0.000312259 0.000212040 0.003082786 8 1 0.000381514 0.002175427 -0.000825173 9 8 -0.000922792 0.000018408 -0.001073021 10 1 0.000489761 -0.000229093 -0.000245319 11 1 0.000129386 -0.000286583 0.000262813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082786 RMS 0.001032809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715498 RMS 0.001108173 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 2.15D-05 DEPred=-2.49D-04 R=-8.62D-02 Trust test=-8.62D-02 RLast= 1.88D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00435 0.00903 0.02315 0.03490 Eigenvalues --- 0.03983 0.04702 0.06469 0.10187 0.13794 Eigenvalues --- 0.16515 0.16966 0.22165 0.22666 0.25073 Eigenvalues --- 0.26722 0.28671 0.30286 0.34167 0.34254 Eigenvalues --- 0.41977 0.51003 0.52655 0.53631 0.55508 Eigenvalues --- 1.05141 1.06245 RFO step: Lambda=-2.37964609D-04 EMin= 4.05317062D-03 Quartic linear search produced a step of -0.51722. Iteration 1 RMS(Cart)= 0.03736983 RMS(Int)= 0.00113275 Iteration 2 RMS(Cart)= 0.00108680 RMS(Int)= 0.00009161 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00009161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84595 -0.00055 0.00076 -0.00038 0.00038 2.84633 R2 2.90061 -0.00069 -0.00165 0.00014 -0.00151 2.89910 R3 2.05584 0.00004 0.00011 -0.00010 0.00001 2.05585 R4 2.07355 -0.00039 0.00045 -0.00166 -0.00121 2.07234 R5 2.29282 -0.00006 -0.00056 0.00016 -0.00040 2.29242 R6 2.52961 0.00059 0.00085 0.00001 0.00086 2.53047 R7 1.83463 0.00106 -0.00014 0.00228 0.00215 1.83678 R8 2.52258 0.00232 0.00222 0.00107 0.00329 2.52586 R9 2.26582 0.00081 0.00004 0.00018 0.00022 2.26604 R10 1.85599 -0.00024 0.00204 -0.00518 -0.00315 1.85284 A1 2.05064 -0.00272 0.00218 -0.01521 -0.01304 2.03760 A2 1.93281 0.00069 -0.00260 0.00696 0.00432 1.93713 A3 1.85953 0.00112 -0.00176 0.00587 0.00412 1.86365 A4 1.89916 0.00085 0.00274 -0.00481 -0.00209 1.89707 A5 1.85559 0.00042 -0.00169 0.00738 0.00570 1.86130 A6 1.85439 -0.00017 0.00096 0.00169 0.00263 1.85703 A7 2.18334 -0.00110 -0.00071 0.00065 -0.00039 2.18295 A8 1.96005 0.00150 0.00058 0.00484 0.00510 1.96515 A9 2.13918 -0.00036 0.00035 -0.00417 -0.00415 2.13503 A10 1.87543 0.00119 0.00143 0.00625 0.00768 1.88312 A11 2.04960 -0.00167 -0.00132 -0.00522 -0.00658 2.04302 A12 2.10009 -0.00013 -0.00104 0.00473 0.00366 2.10375 A13 2.13312 0.00178 0.00227 0.00015 0.00238 2.13550 A14 1.90731 0.00215 0.00818 -0.00959 -0.00141 1.90590 D1 0.49343 -0.00114 -0.02110 -0.06116 -0.08227 0.41116 D2 -2.68518 0.00000 -0.01226 -0.02171 -0.03396 -2.71914 D3 2.69014 -0.00160 -0.01779 -0.07438 -0.09219 2.59795 D4 -0.48847 -0.00046 -0.00895 -0.03493 -0.04387 -0.53234 D5 -1.58372 -0.00083 -0.01894 -0.06559 -0.08453 -1.66825 D6 1.52085 0.00032 -0.01010 -0.02614 -0.03621 1.48464 D7 -0.35990 -0.00110 -0.03537 -0.00156 -0.03691 -0.39681 D8 2.81042 -0.00040 -0.03213 0.01117 -0.02094 2.78948 D9 -2.57306 -0.00061 -0.03603 0.00550 -0.03054 -2.60360 D10 0.59726 0.00008 -0.03278 0.01823 -0.01457 0.58269 D11 1.71934 -0.00103 -0.03757 0.00210 -0.03548 1.68386 D12 -1.39353 -0.00034 -0.03433 0.01483 -0.01950 -1.41303 D13 -3.09632 -0.00063 -0.00221 -0.02830 -0.03046 -3.12677 D14 0.00934 0.00046 0.00636 0.01011 0.01642 0.02576 D15 0.12259 -0.00142 -0.01565 0.03143 0.01577 0.13835 D16 -3.04831 -0.00215 -0.01904 0.01852 -0.00051 -3.04882 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.145701 0.001800 NO RMS Displacement 0.037304 0.001200 NO Predicted change in Energy=-2.452547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029556 -0.023470 0.029207 2 6 0 -0.016535 0.260697 1.507653 3 8 0 0.812270 0.900044 2.120776 4 8 0 -1.083627 -0.286281 2.103663 5 1 0 -1.052771 -0.050659 3.046149 6 6 0 1.408338 0.029620 -0.641400 7 8 0 2.354403 0.749315 -0.030188 8 1 0 2.024686 1.036222 0.847489 9 8 0 1.596476 -0.517558 -1.691697 10 1 0 -0.431992 -0.982074 -0.197934 11 1 0 -0.587008 0.740550 -0.459391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506213 0.000000 3 O 2.416646 1.213096 0.000000 4 O 2.368884 1.339067 2.236534 0.000000 5 H 3.205325 1.880877 2.288783 0.971982 0.000000 6 C 1.534136 2.588839 2.956780 3.720894 4.434131 7 O 2.450640 2.867934 2.650950 4.176820 4.659682 8 H 2.402723 2.281192 1.763450 3.603970 3.935246 9 O 2.379259 3.666514 4.142406 4.652010 5.448274 10 H 1.087907 2.150839 3.235270 2.491205 3.431759 11 H 1.096634 2.103559 2.939503 2.805398 3.623776 6 7 8 9 10 6 C 0.000000 7 O 1.336630 0.000000 8 H 1.899980 0.980483 0.000000 9 O 1.199135 2.222618 3.007502 0.000000 10 H 2.146393 3.284790 3.346894 2.561599 0.000000 11 H 2.126019 2.972573 2.935355 2.805177 1.749235 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025255 -0.808254 0.293929 2 6 0 1.215976 0.007132 0.042599 3 8 0 1.261041 1.219176 0.019799 4 8 0 2.296437 -0.753821 -0.173399 5 1 0 3.055085 -0.162504 -0.313208 6 6 0 -1.368563 -0.132432 -0.009980 7 8 0 -1.389651 1.204026 -0.013954 8 1 0 -0.472210 1.541225 0.063153 9 8 0 -2.355411 -0.790348 -0.186619 10 1 0 0.016636 -1.755999 -0.238581 11 1 0 -0.031793 -1.053661 1.362732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9567901 1.7836460 1.4040455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3626821983 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.68D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004139 -0.000017 0.001369 Ang= -0.50 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002028 0.000303 -0.001681 Ang= -0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800730266 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427361 0.001335248 0.000144631 2 6 0.000674236 -0.004688765 0.001011727 3 8 -0.000789373 0.001849226 0.000635525 4 8 -0.000622739 0.001187704 -0.000458209 5 1 0.000133958 0.000046462 -0.000304303 6 6 0.001649593 0.001418840 -0.000610427 7 8 0.000110728 -0.001287032 -0.001906830 8 1 0.000303698 0.001186695 0.001877092 9 8 -0.000860150 -0.000680205 -0.000441373 10 1 -0.000202034 -0.000118769 0.000456346 11 1 0.000029443 -0.000249404 -0.000404181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688765 RMS 0.001222756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004014094 RMS 0.001209870 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 DE= -9.63D-05 DEPred=-2.45D-04 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.54D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00463 0.01748 0.02321 0.03799 Eigenvalues --- 0.04181 0.05016 0.06575 0.09517 0.13923 Eigenvalues --- 0.16756 0.18470 0.20870 0.23058 0.25883 Eigenvalues --- 0.27761 0.29090 0.30558 0.34169 0.34204 Eigenvalues --- 0.47846 0.53090 0.53283 0.54207 0.59404 Eigenvalues --- 1.05271 1.06119 RFO step: Lambda=-1.26073442D-04 EMin= 2.63843891D-03 Quartic linear search produced a step of -0.37085. Iteration 1 RMS(Cart)= 0.01934722 RMS(Int)= 0.00022093 Iteration 2 RMS(Cart)= 0.00028873 RMS(Int)= 0.00007785 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84633 0.00058 0.00040 -0.00178 -0.00137 2.84496 R2 2.89910 0.00158 -0.00062 0.00439 0.00377 2.90286 R3 2.05585 0.00009 0.00008 0.00038 0.00046 2.05630 R4 2.07234 -0.00001 0.00077 -0.00094 -0.00017 2.07217 R5 2.29242 0.00076 -0.00025 0.00093 0.00068 2.29309 R6 2.53047 -0.00045 0.00029 -0.00130 -0.00101 2.52946 R7 1.83678 -0.00028 -0.00089 -0.00005 -0.00095 1.83584 R8 2.52586 0.00023 0.00037 -0.00386 -0.00349 2.52237 R9 2.26604 0.00056 -0.00005 0.00101 0.00096 2.26700 R10 1.85284 0.00193 0.00263 -0.00168 0.00095 1.85379 A1 2.03760 0.00401 0.00640 -0.00250 0.00391 2.04151 A2 1.93713 -0.00185 -0.00347 0.00185 -0.00157 1.93556 A3 1.86365 -0.00049 -0.00279 0.00916 0.00636 1.87001 A4 1.89707 -0.00096 0.00274 -0.00592 -0.00318 1.89389 A5 1.86130 -0.00128 -0.00333 -0.00062 -0.00400 1.85730 A6 1.85703 0.00033 -0.00029 -0.00165 -0.00194 1.85509 A7 2.18295 0.00123 -0.00036 -0.00152 -0.00216 2.18079 A8 1.96515 -0.00089 -0.00147 0.00452 0.00277 1.96791 A9 2.13503 -0.00033 0.00179 -0.00264 -0.00113 2.13391 A10 1.88312 -0.00034 -0.00182 0.00093 -0.00089 1.88222 A11 2.04302 0.00270 0.00149 0.00407 0.00557 2.04859 A12 2.10375 -0.00252 -0.00210 -0.00370 -0.00580 2.09796 A13 2.13550 -0.00018 0.00074 -0.00039 0.00036 2.13586 A14 1.90590 0.00212 0.00639 -0.00261 0.00377 1.90968 D1 0.41116 0.00095 0.01538 -0.01052 0.00487 0.41603 D2 -2.71914 -0.00079 0.00380 -0.04619 -0.04238 -2.76152 D3 2.59795 0.00128 0.02143 -0.01919 0.00226 2.60021 D4 -0.53234 -0.00045 0.00985 -0.05486 -0.04498 -0.57733 D5 -1.66825 0.00044 0.01777 -0.01498 0.00277 -1.66548 D6 1.48464 -0.00129 0.00619 -0.05065 -0.04448 1.44016 D7 -0.39681 -0.00035 -0.01167 0.03096 0.01927 -0.37754 D8 2.78948 -0.00048 -0.01527 0.03132 0.01602 2.80550 D9 -2.60360 -0.00015 -0.01451 0.03560 0.02112 -2.58247 D10 0.58269 -0.00028 -0.01810 0.03595 0.01788 0.60057 D11 1.68386 0.00058 -0.01378 0.04068 0.02689 1.71075 D12 -1.41303 0.00045 -0.01738 0.04103 0.02364 -1.38939 D13 -3.12677 0.00087 0.00971 0.01405 0.02376 -3.10301 D14 0.02576 -0.00082 -0.00153 -0.02051 -0.02203 0.00373 D15 0.13835 -0.00013 -0.01707 -0.01430 -0.03136 0.10699 D16 -3.04882 -0.00006 -0.01346 -0.01474 -0.02821 -3.07702 Item Value Threshold Converged? Maximum Force 0.004014 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.052071 0.001800 NO RMS Displacement 0.019335 0.001200 NO Predicted change in Energy=-1.154539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033891 -0.032328 0.034869 2 6 0 -0.010618 0.242275 1.514429 3 8 0 0.812341 0.891205 2.126065 4 8 0 -1.095561 -0.273992 2.104373 5 1 0 -1.070110 -0.026249 3.043390 6 6 0 1.409238 0.038036 -0.645692 7 8 0 2.362512 0.742302 -0.031754 8 1 0 2.036467 1.037223 0.845200 9 8 0 1.584397 -0.490004 -1.708535 10 1 0 -0.416332 -0.995977 -0.194801 11 1 0 -0.592430 0.723913 -0.453218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505486 0.000000 3 O 2.414953 1.213454 0.000000 4 O 2.370002 1.338532 2.235676 0.000000 5 H 3.204692 1.879455 2.286226 0.971482 0.000000 6 C 1.536130 2.593035 2.960882 3.732860 4.445293 7 O 2.454989 2.876188 2.661087 4.189769 4.672267 8 H 2.410579 2.295728 1.777758 3.621382 3.951435 9 O 2.377603 3.669851 4.148249 4.665523 5.462808 10 H 1.088148 2.149265 3.233807 2.503760 3.442917 11 H 1.096544 2.107633 2.941780 2.791099 3.607935 6 7 8 9 10 6 C 0.000000 7 O 1.334782 0.000000 8 H 1.901197 0.980985 0.000000 9 O 1.199642 2.221629 3.009710 0.000000 10 H 2.145971 3.281794 3.351377 2.559358 0.000000 11 H 2.124652 2.984904 2.948754 2.790697 1.748088 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023376 -0.809779 0.272747 2 6 0 1.217221 0.006191 0.024554 3 8 0 1.263325 1.218768 0.024964 4 8 0 2.306025 -0.750196 -0.159977 5 1 0 3.065147 -0.155513 -0.277722 6 6 0 -1.371979 -0.130603 -0.009538 7 8 0 -1.397385 1.203915 -0.017263 8 1 0 -0.483052 1.548013 0.071738 9 8 0 -2.359292 -0.792828 -0.170201 10 1 0 0.012705 -1.748083 -0.277115 11 1 0 -0.027377 -1.076543 1.336340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9828821 1.7757076 1.3975532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.1497702519 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.64D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000832 -0.000007 -0.000572 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800808981 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001268955 -0.000551252 -0.000245643 2 6 -0.001573137 0.002099265 -0.000011393 3 8 0.000484332 -0.000243175 0.000661825 4 8 0.000046589 -0.000890279 -0.000754917 5 1 0.000146747 0.000075853 0.000155576 6 6 -0.000282011 -0.000169355 -0.001297286 7 8 0.000408458 0.000182672 -0.000646016 8 1 0.000251811 0.000161190 0.001452663 9 8 -0.000348915 -0.000400052 -0.000024718 10 1 -0.000141020 -0.000132140 0.000168053 11 1 -0.000261810 -0.000132726 0.000541856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099265 RMS 0.000703675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334086 RMS 0.000686856 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -7.87D-05 DEPred=-1.15D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.2000D+00 3.2247D-01 Trust test= 6.82D-01 RLast= 1.07D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00488 0.02318 0.03228 0.03810 Eigenvalues --- 0.04831 0.05070 0.06546 0.10386 0.14589 Eigenvalues --- 0.16796 0.18469 0.22250 0.23432 0.26206 Eigenvalues --- 0.28129 0.29619 0.31094 0.34196 0.34203 Eigenvalues --- 0.48681 0.53412 0.53628 0.56099 0.64767 Eigenvalues --- 1.05132 1.06032 RFO step: Lambda=-5.55853651D-05 EMin= 1.64896462D-03 Quartic linear search produced a step of -0.24255. Iteration 1 RMS(Cart)= 0.00932609 RMS(Int)= 0.00004520 Iteration 2 RMS(Cart)= 0.00005556 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84496 0.00027 0.00033 -0.00049 -0.00016 2.84480 R2 2.90286 0.00024 -0.00091 0.00182 0.00090 2.90377 R3 2.05630 0.00014 -0.00011 0.00028 0.00017 2.05647 R4 2.07217 -0.00018 0.00004 -0.00044 -0.00040 2.07177 R5 2.29309 0.00053 -0.00016 0.00067 0.00051 2.29361 R6 2.52946 -0.00011 0.00025 -0.00053 -0.00028 2.52918 R7 1.83584 0.00017 0.00023 0.00013 0.00036 1.83619 R8 2.52237 0.00102 0.00085 -0.00013 0.00072 2.52309 R9 2.26700 0.00015 -0.00023 0.00052 0.00029 2.26728 R10 1.85379 0.00126 -0.00023 0.00139 0.00115 1.85495 A1 2.04151 0.00233 -0.00095 0.00594 0.00499 2.04650 A2 1.93556 -0.00073 0.00038 -0.00194 -0.00156 1.93400 A3 1.87001 -0.00118 -0.00154 -0.00038 -0.00193 1.86808 A4 1.89389 -0.00073 0.00077 -0.00244 -0.00166 1.89222 A5 1.85730 -0.00005 0.00097 -0.00003 0.00095 1.85825 A6 1.85509 0.00023 0.00047 -0.00169 -0.00122 1.85387 A7 2.18079 0.00109 0.00052 0.00124 0.00180 2.18259 A8 1.96791 -0.00137 -0.00067 -0.00139 -0.00202 1.96589 A9 2.13391 0.00030 0.00027 0.00031 0.00062 2.13453 A10 1.88222 -0.00026 0.00022 -0.00072 -0.00050 1.88172 A11 2.04859 0.00062 -0.00135 0.00311 0.00176 2.05035 A12 2.09796 -0.00084 0.00141 -0.00418 -0.00278 2.09518 A13 2.13586 0.00022 -0.00009 0.00125 0.00117 2.13702 A14 1.90968 0.00101 -0.00092 0.00572 0.00481 1.91449 D1 0.41603 -0.00017 -0.00118 -0.00785 -0.00903 0.40699 D2 -2.76152 0.00052 0.01028 -0.00292 0.00736 -2.75416 D3 2.60021 0.00009 -0.00055 -0.00807 -0.00862 2.59159 D4 -0.57733 0.00077 0.01091 -0.00314 0.00777 -0.56956 D5 -1.66548 -0.00070 -0.00067 -0.01132 -0.01199 -1.67747 D6 1.44016 -0.00001 0.01079 -0.00640 0.00440 1.44456 D7 -0.37754 0.00035 -0.00467 0.02244 0.01776 -0.35978 D8 2.80550 0.00015 -0.00389 0.01756 0.01367 2.81917 D9 -2.58247 0.00014 -0.00512 0.02254 0.01742 -2.56506 D10 0.60057 -0.00006 -0.00434 0.01767 0.01333 0.61390 D11 1.71075 0.00025 -0.00652 0.02566 0.01914 1.72989 D12 -1.38939 0.00005 -0.00573 0.02078 0.01506 -1.37433 D13 -3.10301 -0.00038 -0.00576 -0.00333 -0.00909 -3.11210 D14 0.00373 0.00030 0.00534 0.00147 0.00681 0.01054 D15 0.10699 0.00040 0.00761 -0.00874 -0.00114 0.10585 D16 -3.07702 0.00057 0.00684 -0.00389 0.00296 -3.07407 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.025627 0.001800 NO RMS Displacement 0.009340 0.001200 NO Predicted change in Energy=-3.687274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034642 -0.031464 0.036000 2 6 0 -0.015660 0.251527 1.513707 3 8 0 0.805594 0.901178 2.127401 4 8 0 -1.095363 -0.276174 2.102808 5 1 0 -1.071455 -0.030043 3.042484 6 6 0 1.408687 0.041123 -0.648030 7 8 0 2.367591 0.736467 -0.031868 8 1 0 2.050029 1.028089 0.849972 9 8 0 1.577233 -0.482207 -1.714437 10 1 0 -0.410064 -0.999177 -0.187681 11 1 0 -0.597439 0.717086 -0.456029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505401 0.000000 3 O 2.416225 1.213724 0.000000 4 O 2.368226 1.338383 2.236158 0.000000 5 H 3.203498 1.879134 2.286453 0.971670 0.000000 6 C 1.536608 2.597333 2.967563 3.733371 4.447029 7 O 2.457026 2.881641 2.670095 4.192176 4.676133 8 H 2.418054 2.304487 1.787889 3.628249 3.958588 9 O 2.376296 3.673770 4.155587 4.664395 5.463360 10 H 1.088239 2.148147 3.232457 2.497741 3.436660 11 H 1.096334 2.105961 2.945590 2.789649 3.608668 6 7 8 9 10 6 C 0.000000 7 O 1.335162 0.000000 8 H 1.905106 0.981596 0.000000 9 O 1.199794 2.222807 3.013424 0.000000 10 H 2.145227 3.279040 3.352400 2.558826 0.000000 11 H 2.125637 2.995279 2.968408 2.784079 1.747192 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023531 -0.808252 0.268949 2 6 0 1.219722 0.006771 0.031687 3 8 0 1.269205 1.219483 0.033848 4 8 0 2.303929 -0.752873 -0.165050 5 1 0 3.064759 -0.160140 -0.283153 6 6 0 -1.373716 -0.129424 -0.009184 7 8 0 -1.400175 1.205366 -0.026298 8 1 0 -0.486721 1.555371 0.055113 9 8 0 -2.360277 -0.794760 -0.162581 10 1 0 0.013561 -1.741526 -0.289521 11 1 0 -0.027908 -1.086003 1.329507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9718203 1.7733045 1.3952347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.9780425437 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.63D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000034 0.000238 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800849368 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899530 0.000133047 -0.000424071 2 6 0.000363776 0.000340357 0.000367375 3 8 0.000004361 -0.000001101 0.000049608 4 8 -0.000387777 -0.000207477 -0.000365386 5 1 0.000062267 0.000049888 0.000005698 6 6 -0.000688200 -0.000376164 -0.000583772 7 8 0.000434557 0.000139204 -0.000202900 8 1 -0.000288622 -0.000015735 0.000464365 9 8 -0.000048971 0.000117348 0.000307040 10 1 -0.000153708 -0.000101376 0.000212684 11 1 -0.000197212 -0.000077991 0.000169359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899530 RMS 0.000325360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731216 RMS 0.000249403 Search for a local minimum. Step number 10 out of a maximum of 50 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 5 7 6 8 9 10 DE= -4.04D-05 DEPred=-3.69D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.2000D+00 1.4173D-01 Trust test= 1.10D+00 RLast= 4.72D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00508 0.02323 0.03369 0.03833 Eigenvalues --- 0.04932 0.05139 0.06504 0.10382 0.14720 Eigenvalues --- 0.16781 0.19847 0.22982 0.23404 0.26003 Eigenvalues --- 0.27794 0.29209 0.30738 0.34122 0.34235 Eigenvalues --- 0.49910 0.53394 0.53602 0.54964 0.64622 Eigenvalues --- 1.05130 1.07060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-2.05103065D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00957 -1.00957 Iteration 1 RMS(Cart)= 0.01392982 RMS(Int)= 0.00007851 Iteration 2 RMS(Cart)= 0.00012283 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84480 0.00009 -0.00016 0.00018 0.00002 2.84481 R2 2.90377 -0.00053 0.00091 -0.00142 -0.00050 2.90326 R3 2.05647 0.00011 0.00017 0.00035 0.00052 2.05699 R4 2.07177 -0.00002 -0.00040 -0.00009 -0.00049 2.07128 R5 2.29361 0.00003 0.00052 -0.00005 0.00046 2.29407 R6 2.52918 0.00017 -0.00028 0.00021 -0.00008 2.52910 R7 1.83619 0.00002 0.00036 -0.00011 0.00025 1.83644 R8 2.52309 0.00029 0.00072 -0.00070 0.00003 2.52312 R9 2.26728 -0.00033 0.00029 -0.00029 -0.00000 2.26728 R10 1.85495 0.00051 0.00117 -0.00010 0.00107 1.85602 A1 2.04650 0.00041 0.00504 -0.00125 0.00379 2.05029 A2 1.93400 -0.00031 -0.00158 -0.00133 -0.00291 1.93109 A3 1.86808 -0.00028 -0.00195 0.00126 -0.00070 1.86738 A4 1.89222 0.00007 -0.00168 0.00106 -0.00062 1.89161 A5 1.85825 0.00008 0.00096 0.00093 0.00189 1.86014 A6 1.85387 0.00002 -0.00123 -0.00054 -0.00178 1.85209 A7 2.18259 0.00041 0.00182 0.00061 0.00239 2.18498 A8 1.96589 -0.00073 -0.00204 -0.00095 -0.00303 1.96286 A9 2.13453 0.00032 0.00063 0.00004 0.00063 2.13516 A10 1.88172 -0.00014 -0.00050 -0.00014 -0.00064 1.88108 A11 2.05035 -0.00042 0.00177 -0.00207 -0.00030 2.05004 A12 2.09518 0.00020 -0.00280 0.00184 -0.00097 2.09421 A13 2.13702 0.00023 0.00118 0.00018 0.00136 2.13838 A14 1.91449 -0.00034 0.00485 -0.00638 -0.00152 1.91296 D1 0.40699 -0.00001 -0.00912 -0.01331 -0.02243 0.38457 D2 -2.75416 -0.00007 0.00743 -0.03042 -0.02299 -2.77715 D3 2.59159 0.00014 -0.00871 -0.01406 -0.02277 2.56882 D4 -0.56956 0.00008 0.00784 -0.03117 -0.02334 -0.59290 D5 -1.67747 -0.00016 -0.01210 -0.01468 -0.02678 -1.70425 D6 1.44456 -0.00022 0.00444 -0.03179 -0.02734 1.41721 D7 -0.35978 0.00006 0.01793 0.00225 0.02017 -0.33962 D8 2.81917 0.00002 0.01380 0.00379 0.01759 2.83676 D9 -2.56506 0.00011 0.01759 0.00413 0.02172 -2.54334 D10 0.61390 0.00007 0.01346 0.00568 0.01914 0.63304 D11 1.72989 0.00002 0.01933 0.00379 0.02312 1.75302 D12 -1.37433 -0.00002 0.01520 0.00534 0.02055 -1.35379 D13 -3.11210 0.00004 -0.00918 0.00857 -0.00060 -3.11271 D14 0.01054 -0.00002 0.00688 -0.00800 -0.00113 0.00942 D15 0.10585 0.00007 -0.00115 -0.00195 -0.00310 0.10275 D16 -3.07407 0.00011 0.00299 -0.00350 -0.00051 -3.07457 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.037138 0.001800 NO RMS Displacement 0.013939 0.001200 NO Predicted change in Energy=-1.031610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038317 -0.036027 0.038353 2 6 0 -0.013361 0.251287 1.515186 3 8 0 0.811739 0.893225 2.132311 4 8 0 -1.102080 -0.263953 2.098603 5 1 0 -1.080015 -0.017257 3.038314 6 6 0 1.407956 0.048074 -0.652559 7 8 0 2.369354 0.736050 -0.031994 8 1 0 2.053869 1.016562 0.854811 9 8 0 1.570495 -0.462554 -1.726032 10 1 0 -0.396296 -1.010163 -0.178521 11 1 0 -0.606184 0.701162 -0.454146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505410 0.000000 3 O 2.417924 1.213967 0.000000 4 O 2.365817 1.338341 2.236717 0.000000 5 H 3.201685 1.878772 2.286603 0.971804 0.000000 6 C 1.536341 2.600107 2.970733 3.737183 4.451608 7 O 2.456580 2.882029 2.671158 4.194080 4.678933 8 H 2.415989 2.301126 1.786087 3.625846 3.956981 9 O 2.375405 3.677453 4.159406 4.670111 5.470145 10 H 1.088514 2.146285 3.228340 2.498051 3.435311 11 H 1.096077 2.105255 2.955868 2.773786 3.596932 6 7 8 9 10 6 C 0.000000 7 O 1.335177 0.000000 8 H 1.904557 0.982161 0.000000 9 O 1.199793 2.223644 3.013666 0.000000 10 H 2.144738 3.274072 3.343456 2.561822 0.000000 11 H 2.126653 3.005537 2.981397 2.776663 1.746041 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023692 -0.809872 0.252977 2 6 0 1.220482 0.007554 0.029139 3 8 0 1.270547 1.220485 0.031738 4 8 0 2.305939 -0.753312 -0.155322 5 1 0 3.068267 -0.160855 -0.266012 6 6 0 -1.375773 -0.128820 -0.008537 7 8 0 -1.399993 1.206050 -0.023867 8 1 0 -0.484192 1.553136 0.050164 9 8 0 -2.363998 -0.793568 -0.153533 10 1 0 0.013714 -1.731724 -0.324650 11 1 0 -0.023851 -1.110970 1.306886 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9831242 1.7712177 1.3926494 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.9274281215 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.56D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000840 -0.000047 0.000145 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800865123 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000810996 0.000052723 -0.000428860 2 6 0.000546454 0.000408919 0.000272003 3 8 -0.000236170 -0.000322531 -0.000267130 4 8 -0.000251964 -0.000063029 0.000133908 5 1 -0.000041349 -0.000011477 -0.000071203 6 6 -0.000829191 -0.000399827 -0.000275823 7 8 0.000245818 0.000107593 0.000056060 8 1 -0.000041140 0.000058626 0.000136315 9 8 0.000126823 0.000239346 0.000281168 10 1 -0.000148297 -0.000049158 0.000162344 11 1 -0.000181980 -0.000021184 0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829191 RMS 0.000299838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532229 RMS 0.000173873 Search for a local minimum. Step number 11 out of a maximum of 50 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 5 7 6 8 9 10 11 DE= -1.58D-05 DEPred=-1.03D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2000D+00 2.3499D-01 Trust test= 1.53D+00 RLast= 7.83D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00480 0.02331 0.03366 0.03853 Eigenvalues --- 0.04890 0.05178 0.06415 0.09556 0.15231 Eigenvalues --- 0.16822 0.20094 0.23189 0.23607 0.27058 Eigenvalues --- 0.28219 0.28962 0.32184 0.34095 0.34472 Eigenvalues --- 0.50116 0.53132 0.53517 0.54962 0.69661 Eigenvalues --- 1.06318 1.12870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-2.71428580D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.91280 -2.00000 0.08720 Iteration 1 RMS(Cart)= 0.03461527 RMS(Int)= 0.00046989 Iteration 2 RMS(Cart)= 0.00070537 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84481 0.00007 0.00005 0.00026 0.00031 2.84512 R2 2.90326 -0.00053 -0.00104 -0.00004 -0.00108 2.90218 R3 2.05699 0.00007 0.00098 0.00030 0.00128 2.05827 R4 2.07128 0.00009 -0.00089 0.00035 -0.00055 2.07074 R5 2.29407 -0.00047 0.00084 -0.00073 0.00011 2.29417 R6 2.52910 0.00029 -0.00012 0.00042 0.00030 2.52939 R7 1.83644 -0.00007 0.00045 -0.00045 -0.00000 1.83644 R8 2.52312 0.00032 -0.00001 0.00006 0.00005 2.52317 R9 2.26728 -0.00034 -0.00003 -0.00002 -0.00005 2.26723 R10 1.85602 0.00015 0.00194 -0.00026 0.00168 1.85770 A1 2.05029 -0.00014 0.00681 -0.00039 0.00640 2.05669 A2 1.93109 -0.00014 -0.00543 -0.00111 -0.00654 1.92455 A3 1.86738 0.00000 -0.00118 0.00236 0.00114 1.86851 A4 1.89161 0.00025 -0.00103 0.00058 -0.00044 1.89117 A5 1.86014 0.00009 0.00353 -0.00003 0.00347 1.86360 A6 1.85209 -0.00006 -0.00329 -0.00149 -0.00478 1.84731 A7 2.18498 -0.00002 0.00442 -0.00129 0.00314 2.18812 A8 1.96286 -0.00009 -0.00562 0.00267 -0.00295 1.95991 A9 2.13516 0.00011 0.00115 -0.00133 -0.00018 2.13498 A10 1.88108 0.00006 -0.00119 0.00158 0.00039 1.88148 A11 2.05004 -0.00021 -0.00073 0.00264 0.00191 2.05195 A12 2.09421 0.00032 -0.00161 -0.00020 -0.00182 2.09239 A13 2.13838 -0.00011 0.00249 -0.00247 0.00002 2.13840 A14 1.91296 0.00002 -0.00333 0.00378 0.00045 1.91341 D1 0.38457 -0.00009 -0.04211 -0.01854 -0.06064 0.32393 D2 -2.77715 -0.00009 -0.04462 -0.01554 -0.06014 -2.83730 D3 2.56882 0.00003 -0.04280 -0.01906 -0.06188 2.50694 D4 -0.59290 0.00002 -0.04531 -0.01606 -0.06138 -0.65428 D5 -1.70425 -0.00011 -0.05018 -0.02007 -0.07025 -1.77450 D6 1.41721 -0.00011 -0.05269 -0.01707 -0.06976 1.34746 D7 -0.33962 -0.00001 0.03703 0.00891 0.04593 -0.29369 D8 2.83676 0.00001 0.03245 0.00986 0.04230 2.87907 D9 -2.54334 0.00007 0.04002 0.01024 0.05025 -2.49308 D10 0.63304 0.00008 0.03545 0.01119 0.04663 0.67967 D11 1.75302 -0.00003 0.04256 0.01170 0.05428 1.80729 D12 -1.35379 -0.00002 0.03799 0.01265 0.05065 -1.30313 D13 -3.11271 0.00003 -0.00036 -0.00065 -0.00101 -3.11372 D14 0.00942 0.00002 -0.00275 0.00226 -0.00049 0.00892 D15 0.10275 -0.00001 -0.00583 0.00000 -0.00583 0.09692 D16 -3.07457 -0.00001 -0.00123 -0.00092 -0.00215 -3.07672 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.093673 0.001800 NO RMS Displacement 0.034642 0.001200 NO Predicted change in Energy=-1.405138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045370 -0.048387 0.042890 2 6 0 -0.009371 0.247841 1.518018 3 8 0 0.828854 0.865452 2.142350 4 8 0 -1.120064 -0.231070 2.091238 5 1 0 -1.100359 0.017231 3.030577 6 6 0 1.405331 0.065354 -0.661495 7 8 0 2.372699 0.737251 -0.032586 8 1 0 2.066817 0.992812 0.866033 9 8 0 1.555891 -0.412984 -1.751432 10 1 0 -0.363707 -1.037489 -0.158776 11 1 0 -0.627665 0.660395 -0.452491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505573 0.000000 3 O 2.420059 1.214025 0.000000 4 O 2.363756 1.338498 2.236796 0.000000 5 H 3.200512 1.879168 2.286983 0.971802 0.000000 6 C 1.535770 2.604796 2.972210 3.747403 4.462309 7 O 2.457515 2.884120 2.670251 4.200913 4.686526 8 H 2.418245 2.300135 1.782627 3.627014 3.958284 9 O 2.373646 3.684568 4.162274 4.686144 5.487109 10 H 1.089190 2.142257 3.215364 2.506980 3.439050 11 H 1.095788 2.106037 2.982733 2.740023 3.573354 6 7 8 9 10 6 C 0.000000 7 O 1.335205 0.000000 8 H 1.905541 0.983052 0.000000 9 O 1.199766 2.223656 3.014703 0.000000 10 H 2.144408 3.263976 3.328634 2.571268 0.000000 11 H 2.128575 3.030579 3.018152 2.758136 1.743202 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023301 -0.815696 0.213358 2 6 0 1.222082 0.008541 0.022552 3 8 0 1.268713 1.221669 0.022238 4 8 0 2.314632 -0.749752 -0.128788 5 1 0 3.078192 -0.155671 -0.220677 6 6 0 -1.378931 -0.128566 -0.007339 7 8 0 -1.401250 1.206437 -0.013837 8 1 0 -0.482844 1.552375 0.043158 9 8 0 -2.371329 -0.790877 -0.133545 10 1 0 0.014994 -1.707329 -0.411027 11 1 0 -0.015572 -1.174867 1.248581 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0174037 1.7660730 1.3870505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8300682551 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.41D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002305 -0.000047 -0.000244 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800882554 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416681 -0.000022193 -0.000248160 2 6 0.000778586 0.000526328 0.000270597 3 8 -0.000351047 -0.000432254 -0.000403339 4 8 -0.000181382 -0.000042828 0.000261966 5 1 -0.000024852 -0.000029914 -0.000096890 6 6 -0.000802388 -0.000272378 0.000141711 7 8 0.000059712 0.000120294 0.000612258 8 1 0.000007829 -0.000047479 -0.000522475 9 8 0.000200465 0.000205273 0.000076092 10 1 -0.000044146 -0.000002083 0.000024513 11 1 -0.000059457 -0.000002765 -0.000116272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802388 RMS 0.000315901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703585 RMS 0.000248290 Search for a local minimum. Step number 12 out of a maximum of 50 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 5 7 6 8 9 10 11 12 DE= -1.74D-05 DEPred=-1.41D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.2000D+00 5.9241D-01 Trust test= 1.24D+00 RLast= 1.97D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00467 0.02338 0.03321 0.03834 Eigenvalues --- 0.04894 0.05273 0.06417 0.09519 0.15107 Eigenvalues --- 0.16817 0.20062 0.23289 0.23587 0.27402 Eigenvalues --- 0.28283 0.29221 0.32239 0.34091 0.34576 Eigenvalues --- 0.50099 0.53077 0.53872 0.55532 0.73326 Eigenvalues --- 1.06569 1.13456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.57683702D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17175 0.48364 -0.66253 0.00713 Iteration 1 RMS(Cart)= 0.01438829 RMS(Int)= 0.00008265 Iteration 2 RMS(Cart)= 0.00012074 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84512 0.00003 0.00007 0.00025 0.00032 2.84544 R2 2.90218 -0.00061 -0.00052 -0.00057 -0.00109 2.90109 R3 2.05827 0.00001 0.00056 -0.00006 0.00050 2.05877 R4 2.07074 0.00009 -0.00041 0.00024 -0.00017 2.07057 R5 2.29417 -0.00067 0.00032 -0.00055 -0.00023 2.29394 R6 2.52939 0.00027 0.00000 0.00024 0.00024 2.52963 R7 1.83644 -0.00010 0.00016 -0.00020 -0.00004 1.83640 R8 2.52317 0.00013 0.00002 -0.00003 -0.00000 2.52317 R9 2.26723 -0.00013 -0.00001 0.00007 0.00006 2.26729 R10 1.85770 -0.00049 0.00098 -0.00098 -0.00000 1.85770 A1 2.05669 -0.00070 0.00355 -0.00183 0.00170 2.05840 A2 1.92455 0.00016 -0.00302 0.00062 -0.00239 1.92216 A3 1.86851 0.00027 -0.00025 0.00180 0.00151 1.87002 A4 1.89117 0.00030 -0.00047 0.00015 -0.00030 1.89086 A5 1.86360 0.00012 0.00183 -0.00047 0.00133 1.86494 A6 1.84731 -0.00010 -0.00198 -0.00014 -0.00212 1.84519 A7 2.18812 -0.00019 0.00210 -0.00072 0.00138 2.18950 A8 1.95991 0.00015 -0.00248 0.00148 -0.00100 1.95891 A9 2.13498 0.00004 0.00038 -0.00074 -0.00036 2.13462 A10 1.88148 0.00004 -0.00035 0.00058 0.00023 1.88170 A11 2.05195 -0.00039 0.00012 0.00042 0.00053 2.05249 A12 2.09239 0.00049 -0.00093 0.00066 -0.00028 2.09212 A13 2.13840 -0.00009 0.00088 -0.00111 -0.00023 2.13817 A14 1.91341 -0.00020 -0.00096 0.00064 -0.00032 1.91309 D1 0.32393 -0.00009 -0.02505 -0.00067 -0.02571 0.29821 D2 -2.83730 -0.00004 -0.02545 0.00061 -0.02484 -2.86213 D3 2.50694 -0.00011 -0.02549 -0.00141 -0.02691 2.48004 D4 -0.65428 -0.00006 -0.02589 -0.00013 -0.02603 -0.68031 D5 -1.77450 0.00000 -0.02953 -0.00027 -0.02980 -1.80430 D6 1.34746 0.00006 -0.02993 0.00101 -0.02892 1.31854 D7 -0.29369 -0.00003 0.02098 -0.00125 0.01971 -0.27398 D8 2.87907 -0.00001 0.01870 0.00007 0.01876 2.89782 D9 -2.49308 0.00004 0.02274 -0.00080 0.02194 -2.47114 D10 0.67967 0.00006 0.02046 0.00053 0.02099 0.70066 D11 1.80729 -0.00005 0.02434 -0.00047 0.02388 1.83117 D12 -1.30313 -0.00002 0.02206 0.00085 0.02292 -1.28021 D13 -3.11372 -0.00002 -0.00051 -0.00063 -0.00114 -3.11486 D14 0.00892 0.00003 -0.00087 0.00060 -0.00027 0.00865 D15 0.09692 -0.00012 -0.00302 -0.00316 -0.00618 0.09074 D16 -3.07672 -0.00014 -0.00072 -0.00448 -0.00520 -3.08192 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.040734 0.001800 NO RMS Displacement 0.014391 0.001200 NO Predicted change in Energy=-3.666866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048044 -0.053486 0.044410 2 6 0 -0.007516 0.246513 1.518916 3 8 0 0.836343 0.853064 2.146258 4 8 0 -1.126936 -0.216734 2.088315 5 1 0 -1.107515 0.031771 3.027582 6 6 0 1.403917 0.072176 -0.664555 7 8 0 2.373804 0.736397 -0.031392 8 1 0 2.070038 0.983771 0.870229 9 8 0 1.549865 -0.391429 -1.761496 10 1 0 -0.350036 -1.048594 -0.151038 11 1 0 -0.636212 0.642957 -0.452903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505741 0.000000 3 O 2.420953 1.213903 0.000000 4 O 2.363213 1.338624 2.236580 0.000000 5 H 3.200297 1.879411 2.286884 0.971780 0.000000 6 C 1.535192 2.605779 2.971968 3.750597 4.465512 7 O 2.457401 2.883423 2.668249 4.201999 4.687580 8 H 2.417920 2.297950 1.779701 3.625685 3.956933 9 O 2.372966 3.686938 4.162741 4.692209 5.493272 10 H 1.089453 2.140881 3.209575 2.512025 3.441598 11 H 1.095700 2.107249 2.994696 2.727209 3.565032 6 7 8 9 10 6 C 0.000000 7 O 1.335203 0.000000 8 H 1.905330 0.983050 0.000000 9 O 1.199796 2.223539 3.014586 0.000000 10 H 2.143869 3.258806 3.321182 2.575861 0.000000 11 H 2.129017 3.040822 3.031604 2.749782 1.741942 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023514 -0.818300 0.196796 2 6 0 1.222287 0.008746 0.020081 3 8 0 1.267678 1.221799 0.018378 4 8 0 2.317626 -0.748320 -0.117755 5 1 0 3.081442 -0.153500 -0.202189 6 6 0 -1.379736 -0.128440 -0.007094 7 8 0 -1.400375 1.206599 -0.010233 8 1 0 -0.481149 1.550937 0.043084 9 8 0 -2.374402 -0.788963 -0.124816 10 1 0 0.014748 -1.696211 -0.447187 11 1 0 -0.013481 -1.202192 1.222995 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0321019 1.7647207 1.3854357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8285197644 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.34D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000988 -0.000012 0.000008 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800887147 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194215 -0.000039153 -0.000140817 2 6 0.000585125 0.000414840 0.000252232 3 8 -0.000281864 -0.000316415 -0.000385564 4 8 -0.000159113 -0.000055911 0.000226347 5 1 -0.000008407 -0.000027758 -0.000095888 6 6 -0.000606280 -0.000096019 0.000072535 7 8 0.000031908 0.000099555 0.000510017 8 1 0.000074638 -0.000077676 -0.000423514 9 8 0.000186264 0.000107271 0.000052866 10 1 -0.000016241 -0.000011679 0.000016486 11 1 -0.000000245 0.000002945 -0.000084699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606280 RMS 0.000243461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552934 RMS 0.000189236 Search for a local minimum. Step number 13 out of a maximum of 50 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 7 6 8 9 10 11 12 13 DE= -4.59D-06 DEPred=-3.67D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 1.2000D+00 2.5546D-01 Trust test= 1.25D+00 RLast= 8.52D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00481 0.02335 0.03383 0.03836 Eigenvalues --- 0.04950 0.05294 0.06471 0.09466 0.14873 Eigenvalues --- 0.16824 0.19840 0.23322 0.23401 0.27743 Eigenvalues --- 0.28568 0.29221 0.31473 0.34085 0.34455 Eigenvalues --- 0.50485 0.52831 0.53779 0.55267 0.65734 Eigenvalues --- 1.06596 1.07079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-4.17976129D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91741 -1.01782 0.33162 -0.16507 -0.06613 Iteration 1 RMS(Cart)= 0.01305908 RMS(Int)= 0.00006831 Iteration 2 RMS(Cart)= 0.00010478 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84544 -0.00000 0.00025 0.00005 0.00031 2.84574 R2 2.90109 -0.00037 -0.00095 -0.00010 -0.00105 2.90004 R3 2.05877 0.00001 0.00046 0.00007 0.00053 2.05930 R4 2.07057 0.00004 -0.00024 0.00000 -0.00023 2.07034 R5 2.29394 -0.00055 -0.00008 -0.00041 -0.00049 2.29345 R6 2.52963 0.00022 0.00015 0.00029 0.00044 2.53008 R7 1.83640 -0.00010 0.00004 -0.00023 -0.00019 1.83621 R8 2.52317 0.00013 0.00004 0.00016 0.00021 2.52338 R9 2.26729 -0.00007 0.00007 0.00001 0.00008 2.26737 R10 1.85770 -0.00043 0.00015 -0.00057 -0.00042 1.85727 A1 2.05840 -0.00054 0.00213 -0.00121 0.00091 2.05931 A2 1.92216 0.00015 -0.00232 0.00005 -0.00226 1.91990 A3 1.87002 0.00021 0.00098 0.00106 0.00202 1.87205 A4 1.89086 0.00021 -0.00049 0.00022 -0.00026 1.89060 A5 1.86494 0.00008 0.00137 -0.00028 0.00108 1.86602 A6 1.84519 -0.00006 -0.00196 0.00031 -0.00164 1.84354 A7 2.18950 -0.00023 0.00162 -0.00093 0.00069 2.19019 A8 1.95891 0.00016 -0.00145 0.00086 -0.00060 1.95832 A9 2.13462 0.00008 -0.00013 0.00006 -0.00007 2.13455 A10 1.88170 0.00001 -0.00001 0.00008 0.00007 1.88177 A11 2.05249 -0.00022 0.00034 0.00036 0.00071 2.05319 A12 2.09212 0.00035 -0.00048 0.00050 0.00002 2.09214 A13 2.13817 -0.00013 0.00018 -0.00084 -0.00067 2.13750 A14 1.91309 -0.00008 -0.00037 0.00043 0.00006 1.91315 D1 0.29821 -0.00006 -0.02328 0.00045 -0.02283 0.27539 D2 -2.86213 -0.00001 -0.02157 0.00009 -0.02148 -2.88361 D3 2.48004 -0.00008 -0.02431 -0.00019 -0.02450 2.45554 D4 -0.68031 -0.00004 -0.02260 -0.00055 -0.02314 -0.70345 D5 -1.80430 0.00004 -0.02727 0.00079 -0.02648 -1.83079 D6 1.31854 0.00008 -0.02556 0.00043 -0.02513 1.29340 D7 -0.27398 0.00002 0.01931 0.00029 0.01960 -0.25438 D8 2.89782 -0.00001 0.01793 -0.00053 0.01740 2.91523 D9 -2.47114 0.00006 0.02126 0.00098 0.02224 -2.44891 D10 0.70066 0.00004 0.01988 0.00017 0.02004 0.72070 D11 1.83117 -0.00000 0.02307 0.00066 0.02373 1.85490 D12 -1.28021 -0.00003 0.02169 -0.00016 0.02153 -1.25867 D13 -3.11486 -0.00002 -0.00169 0.00010 -0.00159 -3.11645 D14 0.00865 0.00002 -0.00001 -0.00026 -0.00027 0.00838 D15 0.09074 -0.00007 -0.00588 -0.00049 -0.00637 0.08437 D16 -3.08192 -0.00003 -0.00448 0.00038 -0.00410 -3.08602 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.038475 0.001800 NO RMS Displacement 0.013059 0.001200 NO Predicted change in Energy=-2.080883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049877 -0.057882 0.045422 2 6 0 -0.006256 0.245910 1.519295 3 8 0 0.842566 0.843108 2.148411 4 8 0 -1.132645 -0.204122 2.086097 5 1 0 -1.112866 0.044604 3.025196 6 6 0 1.402168 0.078825 -0.667126 7 8 0 2.374895 0.734666 -0.029368 8 1 0 2.073380 0.974369 0.874833 9 8 0 1.544525 -0.371069 -1.770277 10 1 0 -0.337490 -1.058694 -0.143897 11 1 0 -0.644361 0.626690 -0.454259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505903 0.000000 3 O 2.421302 1.213644 0.000000 4 O 2.363070 1.338859 2.236522 0.000000 5 H 3.200239 1.879587 2.286936 0.971680 0.000000 6 C 1.534634 2.606149 2.970611 3.753074 4.467640 7 O 2.457526 2.882207 2.665054 4.202303 4.687326 8 H 2.418270 2.295837 1.775988 3.624168 3.954831 9 O 2.372513 3.688749 4.162101 4.697523 5.498279 10 H 1.089734 2.139606 3.203757 2.517029 3.444071 11 H 1.095576 2.108812 3.005275 2.716998 3.558782 6 7 8 9 10 6 C 0.000000 7 O 1.335313 0.000000 8 H 1.905298 0.982827 0.000000 9 O 1.199839 2.223270 3.014382 0.000000 10 H 2.143391 3.253657 3.314129 2.580682 0.000000 11 H 2.129260 3.050917 3.045239 2.742015 1.740981 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023601 -0.820964 0.182076 2 6 0 1.222330 0.008855 0.018367 3 8 0 1.265849 1.221716 0.016304 4 8 0 2.320329 -0.746651 -0.108733 5 1 0 3.083875 -0.150755 -0.186632 6 6 0 -1.380077 -0.128500 -0.006515 7 8 0 -1.399049 1.206677 -0.008309 8 1 0 -0.479395 1.549787 0.041299 9 8 0 -2.377015 -0.787018 -0.116437 10 1 0 0.014694 -1.685551 -0.480148 11 1 0 -0.011998 -1.227624 1.199317 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0452627 1.7639535 1.3843919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8448318211 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.28D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000928 -0.000007 -0.000018 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800889634 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003616 -0.000063667 -0.000037491 2 6 0.000251664 0.000199019 0.000086981 3 8 -0.000162480 -0.000129557 -0.000122246 4 8 -0.000045424 -0.000024977 0.000086317 5 1 -0.000006162 -0.000009247 -0.000018314 6 6 -0.000195510 -0.000034835 0.000032604 7 8 0.000022375 0.000022143 0.000189126 8 1 0.000026491 -0.000037309 -0.000205058 9 8 0.000074981 0.000060316 0.000021368 10 1 0.000017856 0.000004858 -0.000005793 11 1 0.000019825 0.000013257 -0.000027495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251664 RMS 0.000098092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240368 RMS 0.000066095 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.49D-06 DEPred=-2.08D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 1.2000D+00 2.3506D-01 Trust test= 1.20D+00 RLast= 7.84D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00509 0.02334 0.03375 0.03837 Eigenvalues --- 0.04950 0.05437 0.06437 0.09443 0.14875 Eigenvalues --- 0.16847 0.19760 0.23238 0.23246 0.27438 Eigenvalues --- 0.28116 0.29064 0.30702 0.34098 0.34425 Eigenvalues --- 0.50366 0.52944 0.53858 0.55222 0.59006 Eigenvalues --- 1.02788 1.06830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-7.61559031D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30805 0.34910 -1.05320 0.75117 -0.30181 RFO-DIIS coefs: -0.05331 Iteration 1 RMS(Cart)= 0.00523840 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84574 0.00004 0.00018 0.00000 0.00018 2.84593 R2 2.90004 -0.00008 -0.00075 0.00053 -0.00021 2.89983 R3 2.05930 -0.00001 0.00018 -0.00002 0.00016 2.05946 R4 2.07034 0.00001 -0.00016 0.00002 -0.00014 2.07020 R5 2.29345 -0.00024 -0.00015 -0.00013 -0.00028 2.29317 R6 2.53008 0.00008 0.00013 0.00010 0.00024 2.53031 R7 1.83621 -0.00002 0.00002 -0.00006 -0.00003 1.83618 R8 2.52338 0.00002 0.00009 -0.00007 0.00002 2.52340 R9 2.26737 -0.00003 0.00010 -0.00006 0.00003 2.26740 R10 1.85727 -0.00021 -0.00036 -0.00002 -0.00038 1.85690 A1 2.05931 -0.00013 0.00048 -0.00018 0.00029 2.05960 A2 1.91990 0.00006 -0.00080 0.00022 -0.00058 1.91932 A3 1.87205 0.00005 0.00081 0.00000 0.00081 1.87286 A4 1.89060 0.00003 -0.00041 0.00012 -0.00030 1.89030 A5 1.86602 0.00001 0.00056 -0.00046 0.00009 1.86611 A6 1.84354 -0.00001 -0.00070 0.00034 -0.00036 1.84318 A7 2.19019 -0.00003 0.00082 -0.00055 0.00026 2.19045 A8 1.95832 0.00005 -0.00085 0.00077 -0.00008 1.95823 A9 2.13455 -0.00002 0.00007 -0.00023 -0.00017 2.13438 A10 1.88177 0.00001 -0.00024 0.00037 0.00013 1.88190 A11 2.05319 -0.00003 -0.00020 0.00070 0.00050 2.05369 A12 2.09214 0.00012 0.00005 -0.00002 0.00003 2.09217 A13 2.13750 -0.00009 0.00018 -0.00068 -0.00051 2.13699 A14 1.91315 -0.00005 -0.00065 0.00062 -0.00003 1.91312 D1 0.27539 -0.00001 -0.00836 0.00030 -0.00806 0.26733 D2 -2.88361 0.00001 -0.00689 -0.00040 -0.00729 -2.89090 D3 2.45554 -0.00003 -0.00927 0.00052 -0.00875 2.44679 D4 -0.70345 -0.00001 -0.00780 -0.00018 -0.00798 -0.71143 D5 -1.83079 0.00002 -0.01007 0.00103 -0.00903 -1.83982 D6 1.29340 0.00004 -0.00860 0.00033 -0.00826 1.28514 D7 -0.25438 0.00002 0.00891 0.00062 0.00952 -0.24486 D8 2.91523 0.00001 0.00791 0.00069 0.00860 2.92382 D9 -2.44891 0.00002 0.01001 0.00035 0.01035 -2.43855 D10 0.72070 0.00001 0.00900 0.00042 0.00943 0.73013 D11 1.85490 0.00000 0.01074 0.00013 0.01087 1.86577 D12 -1.25867 -0.00000 0.00973 0.00020 0.00994 -1.24874 D13 -3.11645 -0.00001 -0.00154 0.00070 -0.00083 -3.11728 D14 0.00838 0.00001 -0.00011 0.00002 -0.00008 0.00830 D15 0.08437 -0.00003 -0.00488 0.00022 -0.00466 0.07971 D16 -3.08602 -0.00002 -0.00385 0.00015 -0.00370 -3.08972 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.017324 0.001800 NO RMS Displacement 0.005238 0.001200 NO Predicted change in Energy=-3.460971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050438 -0.059666 0.045802 2 6 0 -0.006123 0.246216 1.519324 3 8 0 0.843980 0.840931 2.148776 4 8 0 -1.134496 -0.199810 2.085640 5 1 0 -1.114656 0.049311 3.024614 6 6 0 1.401455 0.081404 -0.668069 7 8 0 2.375909 0.732501 -0.028068 8 1 0 2.074958 0.970068 0.876667 9 8 0 1.542098 -0.361901 -1.774122 10 1 0 -0.332356 -1.062790 -0.141049 11 1 0 -0.647411 0.620143 -0.455189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505999 0.000000 3 O 2.421422 1.213495 0.000000 4 O 2.363186 1.338984 2.236403 0.000000 5 H 3.200413 1.879765 2.286922 0.971662 0.000000 6 C 1.534523 2.606363 2.970231 3.754070 4.468530 7 O 2.457804 2.881835 2.664059 4.202369 4.687181 8 H 2.418547 2.295184 1.774892 3.623648 3.954126 9 O 2.372450 3.689659 4.162127 4.699808 5.500483 10 H 1.089817 2.139337 3.201752 2.519188 3.445314 11 H 1.095503 2.109449 3.008925 2.713925 3.557133 6 7 8 9 10 6 C 0.000000 7 O 1.335324 0.000000 8 H 1.905135 0.982627 0.000000 9 O 1.199856 2.222985 3.014095 0.000000 10 H 2.143136 3.251236 3.311105 2.582973 0.000000 11 H 2.129181 3.055409 3.050833 2.738238 1.740749 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023634 -0.822105 0.176146 2 6 0 1.222416 0.008814 0.018151 3 8 0 1.265374 1.221549 0.017338 4 8 0 2.321385 -0.745954 -0.106230 5 1 0 3.084847 -0.149614 -0.181266 6 6 0 -1.380212 -0.128482 -0.006457 7 8 0 -1.398510 1.206713 -0.009365 8 1 0 -0.478851 1.549299 0.039790 9 8 0 -2.378249 -0.786086 -0.111974 10 1 0 0.014476 -1.681142 -0.493410 11 1 0 -0.011888 -1.237678 1.189698 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0507897 1.7634623 1.3839134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8466651213 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.26D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000371 -0.000001 0.000017 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800890038 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010158 -0.000024870 -0.000009457 2 6 0.000075243 0.000040645 0.000046895 3 8 -0.000048712 -0.000020124 -0.000014800 4 8 -0.000018220 -0.000013413 0.000002739 5 1 0.000006522 0.000001614 -0.000015198 6 6 -0.000026488 0.000001236 -0.000033144 7 8 0.000015063 0.000004799 0.000043947 8 1 0.000001206 -0.000004957 -0.000029973 9 8 -0.000004022 0.000001427 0.000016421 10 1 0.000008206 0.000006493 -0.000000630 11 1 0.000001359 0.000007150 -0.000006800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075243 RMS 0.000024321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051267 RMS 0.000014263 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -4.03D-07 DEPred=-3.46D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.20D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00501 0.02335 0.03381 0.03798 Eigenvalues --- 0.04938 0.05546 0.06249 0.09343 0.14880 Eigenvalues --- 0.16859 0.19582 0.23136 0.23189 0.26828 Eigenvalues --- 0.28306 0.29289 0.30999 0.34093 0.34452 Eigenvalues --- 0.47922 0.52845 0.53882 0.55103 0.60746 Eigenvalues --- 1.00369 1.06790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-4.78904767D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19944 -0.19057 -0.02482 -0.04170 0.13937 RFO-DIIS coefs: -0.08595 0.00423 Iteration 1 RMS(Cart)= 0.00032540 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84593 0.00002 0.00002 0.00005 0.00007 2.84599 R2 2.89983 -0.00001 -0.00002 -0.00003 -0.00005 2.89978 R3 2.05946 -0.00001 -0.00000 -0.00002 -0.00003 2.05943 R4 2.07020 0.00001 -0.00003 0.00005 0.00002 2.07022 R5 2.29317 -0.00005 -0.00003 -0.00004 -0.00007 2.29311 R6 2.53031 0.00001 0.00002 0.00001 0.00004 2.53035 R7 1.83618 -0.00001 0.00001 -0.00003 -0.00002 1.83615 R8 2.52340 0.00002 0.00000 0.00005 0.00006 2.52345 R9 2.26740 -0.00002 0.00001 -0.00003 -0.00002 2.26738 R10 1.85690 -0.00003 -0.00009 0.00002 -0.00007 1.85682 A1 2.05960 0.00001 -0.00004 0.00006 0.00002 2.05962 A2 1.91932 0.00000 0.00005 -0.00004 0.00001 1.91933 A3 1.87286 -0.00000 0.00004 -0.00002 0.00002 1.87288 A4 1.89030 -0.00001 -0.00007 0.00002 -0.00005 1.89026 A5 1.86611 -0.00001 -0.00004 -0.00000 -0.00004 1.86607 A6 1.84318 0.00000 0.00008 -0.00003 0.00005 1.84323 A7 2.19045 0.00003 0.00004 0.00007 0.00011 2.19056 A8 1.95823 -0.00003 -0.00007 -0.00004 -0.00012 1.95812 A9 2.13438 -0.00000 0.00003 -0.00003 0.00001 2.13438 A10 1.88190 -0.00002 -0.00005 -0.00004 -0.00009 1.88180 A11 2.05369 -0.00000 -0.00005 0.00004 -0.00001 2.05368 A12 2.09217 -0.00000 0.00005 -0.00005 -0.00000 2.09217 A13 2.13699 0.00001 0.00000 0.00001 0.00001 2.13701 A14 1.91312 -0.00001 -0.00017 0.00015 -0.00002 1.91310 D1 0.26733 0.00001 0.00030 0.00001 0.00031 0.26764 D2 -2.89090 0.00000 0.00031 -0.00003 0.00028 -2.89061 D3 2.44679 0.00000 0.00021 0.00006 0.00027 2.44706 D4 -0.71143 -0.00000 0.00022 0.00002 0.00024 -0.71119 D5 -1.83982 0.00001 0.00035 -0.00000 0.00035 -1.83947 D6 1.28514 0.00000 0.00036 -0.00004 0.00032 1.28546 D7 -0.24486 0.00001 0.00068 0.00005 0.00074 -0.24412 D8 2.92382 -0.00000 0.00051 -0.00006 0.00045 2.92427 D9 -2.43855 0.00000 0.00072 0.00004 0.00075 -2.43780 D10 0.73013 -0.00000 0.00054 -0.00007 0.00047 0.73060 D11 1.86577 0.00001 0.00068 0.00006 0.00074 1.86651 D12 -1.24874 -0.00000 0.00050 -0.00005 0.00045 -1.24829 D13 -3.11728 0.00000 -0.00011 0.00022 0.00011 -3.11718 D14 0.00830 0.00000 -0.00011 0.00019 0.00008 0.00837 D15 0.07971 -0.00001 -0.00080 -0.00011 -0.00091 0.07880 D16 -3.08972 -0.00000 -0.00062 0.00001 -0.00061 -3.09033 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.134991D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5345 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2135 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.339 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9717 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R9 R(6,9) 1.1999 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0063 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9692 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.307 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.3065 -DE/DX = 0.0 ! ! A5 A(6,1,11) 106.9204 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.6063 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5036 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1985 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.2908 -DE/DX = 0.0 ! ! A10 A(2,4,5) 107.8247 -DE/DX = 0.0 ! ! A11 A(1,6,7) 117.6677 -DE/DX = 0.0 ! ! A12 A(1,6,9) 119.8725 -DE/DX = 0.0 ! ! A13 A(7,6,9) 122.4407 -DE/DX = 0.0 ! ! A14 A(6,7,8) 109.6136 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.3166 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -165.6361 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 140.1906 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -40.7622 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -105.4139 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) 73.6333 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -14.0293 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 167.5226 -DE/DX = 0.0 ! ! D9 D(10,1,6,7) -139.7187 -DE/DX = 0.0 ! ! D10 D(10,1,6,9) 41.8332 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) 106.9008 -DE/DX = 0.0 ! ! D12 D(11,1,6,9) -71.5473 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) -178.6072 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) 0.4753 -DE/DX = 0.0 ! ! D15 D(1,6,7,8) 4.5669 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) -177.0277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050438 -0.059666 0.045802 2 6 0 -0.006123 0.246216 1.519324 3 8 0 0.843980 0.840931 2.148776 4 8 0 -1.134496 -0.199810 2.085640 5 1 0 -1.114656 0.049311 3.024614 6 6 0 1.401455 0.081404 -0.668069 7 8 0 2.375909 0.732501 -0.028068 8 1 0 2.074958 0.970068 0.876667 9 8 0 1.542098 -0.361901 -1.774122 10 1 0 -0.332356 -1.062790 -0.141049 11 1 0 -0.647411 0.620143 -0.455189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505999 0.000000 3 O 2.421422 1.213495 0.000000 4 O 2.363186 1.338984 2.236403 0.000000 5 H 3.200413 1.879765 2.286922 0.971662 0.000000 6 C 1.534523 2.606363 2.970231 3.754070 4.468530 7 O 2.457804 2.881835 2.664059 4.202369 4.687181 8 H 2.418547 2.295184 1.774892 3.623648 3.954126 9 O 2.372450 3.689659 4.162127 4.699808 5.500483 10 H 1.089817 2.139337 3.201752 2.519188 3.445314 11 H 1.095503 2.109449 3.008925 2.713925 3.557133 6 7 8 9 10 6 C 0.000000 7 O 1.335324 0.000000 8 H 1.905135 0.982627 0.000000 9 O 1.199856 2.222985 3.014095 0.000000 10 H 2.143136 3.251236 3.311105 2.582973 0.000000 11 H 2.129181 3.055409 3.050833 2.738238 1.740749 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023634 -0.822105 0.176146 2 6 0 1.222416 0.008814 0.018151 3 8 0 1.265374 1.221549 0.017338 4 8 0 2.321385 -0.745954 -0.106230 5 1 0 3.084847 -0.149614 -0.181266 6 6 0 -1.380212 -0.128482 -0.006457 7 8 0 -1.398510 1.206713 -0.009365 8 1 0 -0.478851 1.549299 0.039790 9 8 0 -2.378249 -0.786086 -0.111974 10 1 0 0.014476 -1.681142 -0.493410 11 1 0 -0.011888 -1.237678 1.189698 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0507897 1.7634623 1.3839134 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21978 -19.17307 -19.16888 -19.11848 -10.35944 Alpha occ. eigenvalues -- -10.32144 -10.23133 -1.16554 -1.11699 -1.07509 Alpha occ. eigenvalues -- -1.03521 -0.81753 -0.67930 -0.63005 -0.55343 Alpha occ. eigenvalues -- -0.54391 -0.53586 -0.52069 -0.47169 -0.46433 Alpha occ. eigenvalues -- -0.44653 -0.41848 -0.39367 -0.37843 -0.33957 Alpha occ. eigenvalues -- -0.33041 -0.29363 Alpha virt. eigenvalues -- -0.04947 -0.02553 -0.01259 0.00811 0.03149 Alpha virt. eigenvalues -- 0.03638 0.05801 0.06501 0.07122 0.07404 Alpha virt. eigenvalues -- 0.08453 0.10638 0.10889 0.12809 0.13736 Alpha virt. eigenvalues -- 0.15824 0.17178 0.17299 0.17989 0.20252 Alpha virt. eigenvalues -- 0.21159 0.21303 0.22328 0.22952 0.23900 Alpha virt. eigenvalues -- 0.25072 0.26126 0.27560 0.28468 0.28887 Alpha virt. eigenvalues -- 0.29826 0.31036 0.31593 0.32944 0.33488 Alpha virt. eigenvalues -- 0.35331 0.36501 0.37377 0.41201 0.43265 Alpha virt. eigenvalues -- 0.47210 0.49097 0.50222 0.52039 0.52785 Alpha virt. eigenvalues -- 0.54784 0.59000 0.61485 0.62789 0.63415 Alpha virt. eigenvalues -- 0.64888 0.68112 0.68969 0.71832 0.73239 Alpha virt. eigenvalues -- 0.76890 0.80409 0.84979 0.86196 0.90045 Alpha virt. eigenvalues -- 0.91313 0.97130 0.98601 1.00959 1.01255 Alpha virt. eigenvalues -- 1.02909 1.03792 1.06364 1.06979 1.08926 Alpha virt. eigenvalues -- 1.10252 1.13048 1.15090 1.17072 1.17903 Alpha virt. eigenvalues -- 1.19072 1.21174 1.24248 1.27617 1.29283 Alpha virt. eigenvalues -- 1.30303 1.35770 1.37304 1.46185 1.47345 Alpha virt. eigenvalues -- 1.51278 1.51645 1.53183 1.57472 1.59001 Alpha virt. eigenvalues -- 1.60339 1.65651 1.70718 1.71242 1.78614 Alpha virt. eigenvalues -- 1.83617 1.84826 1.88779 1.89319 1.94149 Alpha virt. eigenvalues -- 1.96779 2.01246 2.07285 2.12838 2.15565 Alpha virt. eigenvalues -- 2.16406 2.25436 2.27416 2.31369 2.33920 Alpha virt. eigenvalues -- 2.38047 2.39493 2.44963 2.51332 2.55560 Alpha virt. eigenvalues -- 2.57329 2.64052 2.65092 2.71056 2.72846 Alpha virt. eigenvalues -- 2.80155 2.82184 2.88861 2.92761 2.96832 Alpha virt. eigenvalues -- 3.09471 3.19434 3.20240 3.27666 3.32207 Alpha virt. eigenvalues -- 3.32796 3.35234 3.37876 3.40645 3.46061 Alpha virt. eigenvalues -- 3.49606 3.55324 3.56914 3.59486 3.61814 Alpha virt. eigenvalues -- 3.66632 3.74464 3.83841 3.90476 4.16669 Alpha virt. eigenvalues -- 4.26428 4.39810 4.92029 4.96375 5.00507 Alpha virt. eigenvalues -- 5.05181 5.19735 5.21964 5.37907 5.46888 Alpha virt. eigenvalues -- 5.73291 5.78945 6.05996 6.13085 6.70676 Alpha virt. eigenvalues -- 6.76196 6.76700 6.80754 6.85674 6.90674 Alpha virt. eigenvalues -- 6.92618 6.96177 6.97626 7.01330 7.04404 Alpha virt. eigenvalues -- 7.07200 7.08833 7.13911 7.19062 7.21559 Alpha virt. eigenvalues -- 7.24558 7.29996 7.35951 7.40239 23.91152 Alpha virt. eigenvalues -- 23.99814 24.10087 49.87677 49.90801 49.96878 Alpha virt. eigenvalues -- 50.01936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.530826 -0.164612 -0.025803 -0.081851 -0.006381 0.099236 2 C -0.164612 5.027855 0.411084 0.309750 -0.006056 0.074961 3 O -0.025803 0.411084 8.187524 -0.089886 0.025640 -0.027449 4 O -0.081851 0.309750 -0.089886 7.964649 0.260500 0.011011 5 H -0.006381 -0.006056 0.025640 0.260500 0.420145 0.000062 6 C 0.099236 0.074961 -0.027449 0.011011 0.000062 4.838937 7 O -0.059595 0.011226 -0.023539 -0.002282 0.000243 0.284018 8 H 0.046657 -0.045133 0.043875 0.002141 -0.000099 -0.012386 9 O -0.087959 0.026440 0.001892 -0.001048 0.000084 0.401082 10 H 0.446875 -0.041643 0.000688 0.001664 0.000108 -0.052890 11 H 0.399840 -0.043661 -0.003514 0.004051 -0.000704 -0.017155 7 8 9 10 11 1 C -0.059595 0.046657 -0.087959 0.446875 0.399840 2 C 0.011226 -0.045133 0.026440 -0.041643 -0.043661 3 O -0.023539 0.043875 0.001892 0.000688 -0.003514 4 O -0.002282 0.002141 -0.001048 0.001664 0.004051 5 H 0.000243 -0.000099 0.000084 0.000108 -0.000704 6 C 0.284018 -0.012386 0.401082 -0.052890 -0.017155 7 O 7.960937 0.276946 -0.041988 0.003617 -0.001700 8 H 0.276946 0.351258 0.000019 -0.000391 0.000177 9 O -0.041988 0.000019 8.133816 -0.000044 0.003048 10 H 0.003617 -0.000391 -0.000044 0.503018 -0.026214 11 H -0.001700 0.000177 0.003048 -0.026214 0.515131 Mulliken charges: 1 1 C -0.097233 2 C 0.439789 3 O -0.500512 4 O -0.378701 5 H 0.306458 6 C 0.400573 7 O -0.407884 8 H 0.336937 9 O -0.435343 10 H 0.165213 11 H 0.170702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238682 2 C 0.439789 3 O -0.500512 4 O -0.072243 6 C 0.400573 7 O -0.070947 9 O -0.435343 Electronic spatial extent (au): = 783.2175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0565 Y= -0.7413 Z= 0.4557 Tot= 5.1308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1601 YY= -43.3059 ZZ= -38.1971 XY= -1.4531 XZ= -1.2235 YZ= -0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9391 YY= -1.0848 ZZ= 4.0239 XY= -1.4531 XZ= -1.2235 YZ= -0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0992 YYY= 2.1823 ZZZ= 0.5869 XYY= -0.0648 XXY= 7.9897 XXZ= -0.8484 XZZ= 0.9115 YZZ= -0.5169 YYZ= 0.1853 XYZ= 0.1104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.5027 YYYY= -220.3587 ZZZZ= -42.0689 XXXY= -8.0355 XXXZ= -12.8883 YYYX= -5.0102 YYYZ= 1.5496 ZZZX= -0.5187 ZZZY= -1.1463 XXYY= -177.8804 XXZZ= -116.7672 YYZZ= -43.2986 XXYZ= -1.1555 YYXZ= -0.4464 ZZXY= 0.4373 N-N= 3.018466651213D+02 E-N=-1.585779787187D+03 KE= 4.164091928878D+02 B after Tr= 0.052017 -0.276816 0.079915 Rot= 0.999690 0.016860 0.008399 -0.016257 Ang= 2.85 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,3,A2,1,D1,0 H,4,B4,2,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 O,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 O,6,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.50599868 B2=1.21349532 B3=1.33898403 B4=0.9716622 B5=1.53452251 B6=1.3353235 B7=0.98262653 B8=1.19985586 B9=1.08981702 B10=1.09550265 A1=125.50359421 A2=122.29084936 A3=107.82465491 A4=118.00631725 A5=117.66765382 A6=109.61361937 A7=119.87252251 A8=109.96916878 A9=107.30698141 D1=-178.95646449 D2=0.47528019 D3=15.31662955 D4=-14.02926575 D5=4.56685328 D6=167.52263048 D7=140.19058402 D8=-105.4139423 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H4O4\BESSELMAN\31-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H4O4 mal onic acid 2\\0,1\C,0.0504379598,-0.0596664207,0.0458016823\C,-0.006122 9564,0.2462155526,1.5193243672\O,0.8439800838,0.8409312753,2.148775651 7\O,-1.1344962245,-0.1998095955,2.0856401568\H,-1.1146561236,0.0493109 933,3.0246144552\C,1.4014550916,0.0814036645,-0.6680689396\O,2.3759087 727,0.7325008416,-0.0280678896\H,2.0749580271,0.9700677574,0.876667159 \O,1.542098002,-0.3619014371,-1.7741223949\H,-0.3323562491,-1.06278980 64,-0.1410490837\H,-0.6474113388,0.6201429806,-0.4551889296\\Version=E S64L-G16RevC.01\State=1-A\HF=-417.80089\RMSD=7.205e-09\RMSF=2.432e-05\ Dipole=-1.423872,0.0714933,1.4291004\Quadrupole=-0.0153531,1.7088388,- 1.6934857,-0.6557641,1.0269786,-2.2177445\PG=C01 [X(C3H4O4)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 22 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 22 minutes 58.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 31 17:21:40 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-1704971/199084/Gau-1588935.chk" --------------------- C3H4O4 malonic acid 2 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0504379598,-0.0596664207,0.0458016823 C,0,-0.0061229564,0.2462155526,1.5193243672 O,0,0.8439800838,0.8409312753,2.1487756517 O,0,-1.1344962245,-0.1998095955,2.0856401568 H,0,-1.1146561236,0.0493109933,3.0246144552 C,0,1.4014550916,0.0814036645,-0.6680689396 O,0,2.3759087727,0.7325008416,-0.0280678896 H,0,2.0749580271,0.9700677574,0.876667159 O,0,1.542098002,-0.3619014371,-1.7741223949 H,0,-0.3323562491,-1.0627898064,-0.1410490837 H,0,-0.6474113388,0.6201429806,-0.4551889296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5345 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2135 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.339 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9717 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.1999 calculate D2E/DX2 analytically ! ! R10 R(7,8) 0.9826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0063 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.9692 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.307 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.3065 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 106.9204 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.6063 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.5036 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.1985 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.2908 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 107.8247 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 117.6677 calculate D2E/DX2 analytically ! ! A12 A(1,6,9) 119.8725 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 122.4407 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 109.6136 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.3166 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -165.6361 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 140.1906 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) -40.7622 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -105.4139 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) 73.6333 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -14.0293 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 167.5226 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,7) -139.7187 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,9) 41.8332 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,7) 106.9008 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,9) -71.5473 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,5) -178.6072 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,5) 0.4753 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,8) 4.5669 calculate D2E/DX2 analytically ! ! D16 D(9,6,7,8) -177.0277 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 0.050438 -0.059666 0.045802 2 6 0 -0.006123 0.246216 1.519324 3 8 0 0.843980 0.840931 2.148776 4 8 0 -1.134496 -0.199810 2.085640 5 1 0 -1.114656 0.049311 3.024614 6 6 0 1.401455 0.081404 -0.668069 7 8 0 2.375909 0.732501 -0.028068 8 1 0 2.074958 0.970068 0.876667 9 8 0 1.542098 -0.361901 -1.774122 10 1 0 -0.332356 -1.062790 -0.141049 11 1 0 -0.647411 0.620143 -0.455189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505999 0.000000 3 O 2.421422 1.213495 0.000000 4 O 2.363186 1.338984 2.236403 0.000000 5 H 3.200413 1.879765 2.286922 0.971662 0.000000 6 C 1.534523 2.606363 2.970231 3.754070 4.468530 7 O 2.457804 2.881835 2.664059 4.202369 4.687181 8 H 2.418547 2.295184 1.774892 3.623648 3.954126 9 O 2.372450 3.689659 4.162127 4.699808 5.500483 10 H 1.089817 2.139337 3.201752 2.519188 3.445314 11 H 1.095503 2.109449 3.008925 2.713925 3.557133 6 7 8 9 10 6 C 0.000000 7 O 1.335324 0.000000 8 H 1.905135 0.982627 0.000000 9 O 1.199856 2.222985 3.014095 0.000000 10 H 2.143136 3.251236 3.311105 2.582973 0.000000 11 H 2.129181 3.055409 3.050833 2.738238 1.740749 11 11 H 0.000000 Stoichiometry C3H4O4 Framework group C1[X(C3H4O4)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023634 -0.822105 0.176146 2 6 0 1.222416 0.008814 0.018151 3 8 0 1.265374 1.221549 0.017338 4 8 0 2.321385 -0.745954 -0.106230 5 1 0 3.084847 -0.149614 -0.181266 6 6 0 -1.380212 -0.128482 -0.006457 7 8 0 -1.398510 1.206713 -0.009365 8 1 0 -0.478851 1.549299 0.039790 9 8 0 -2.378249 -0.786086 -0.111974 10 1 0 0.014476 -1.681142 -0.493410 11 1 0 -0.011888 -1.237678 1.189698 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0507897 1.7634623 1.3839134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 213 symmetry adapted basis functions of A symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8466651213 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+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= 213 RedAO= T EigKep= 4.26D-05 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199084/Gau-1588935.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -417.800890038 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 213 NOA= 27 NOB= 27 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.44106615D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.40D-14 2.78D-09 XBig12= 4.49D+01 3.37D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.40D-14 2.78D-09 XBig12= 1.99D+01 1.40D+00. 33 vectors produced by pass 2 Test12= 1.40D-14 2.78D-09 XBig12= 1.68D-01 8.23D-02. 33 vectors produced by pass 3 Test12= 1.40D-14 2.78D-09 XBig12= 1.14D-03 5.31D-03. 33 vectors produced by pass 4 Test12= 1.40D-14 2.78D-09 XBig12= 3.71D-06 3.17D-04. 30 vectors produced by pass 5 Test12= 1.40D-14 2.78D-09 XBig12= 5.64D-09 8.99D-06. 10 vectors produced by pass 6 Test12= 1.40D-14 2.78D-09 XBig12= 7.46D-12 4.64D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 2.78D-09 XBig12= 9.52D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 50.10 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21979 -19.17307 -19.16888 -19.11848 -10.35944 Alpha occ. eigenvalues -- -10.32144 -10.23133 -1.16554 -1.11699 -1.07509 Alpha occ. eigenvalues -- -1.03521 -0.81753 -0.67930 -0.63005 -0.55343 Alpha occ. eigenvalues -- -0.54391 -0.53586 -0.52069 -0.47169 -0.46433 Alpha occ. eigenvalues -- -0.44653 -0.41848 -0.39367 -0.37843 -0.33957 Alpha occ. eigenvalues -- -0.33041 -0.29363 Alpha virt. eigenvalues -- -0.04947 -0.02553 -0.01259 0.00811 0.03149 Alpha virt. eigenvalues -- 0.03638 0.05801 0.06501 0.07122 0.07404 Alpha virt. eigenvalues -- 0.08453 0.10638 0.10889 0.12809 0.13736 Alpha virt. eigenvalues -- 0.15824 0.17178 0.17299 0.17989 0.20252 Alpha virt. eigenvalues -- 0.21159 0.21303 0.22328 0.22952 0.23900 Alpha virt. eigenvalues -- 0.25072 0.26126 0.27560 0.28468 0.28887 Alpha virt. eigenvalues -- 0.29826 0.31036 0.31593 0.32944 0.33488 Alpha virt. eigenvalues -- 0.35331 0.36501 0.37377 0.41201 0.43265 Alpha virt. eigenvalues -- 0.47210 0.49097 0.50222 0.52039 0.52785 Alpha virt. eigenvalues -- 0.54784 0.59000 0.61485 0.62789 0.63415 Alpha virt. eigenvalues -- 0.64888 0.68112 0.68969 0.71832 0.73239 Alpha virt. eigenvalues -- 0.76890 0.80409 0.84979 0.86196 0.90045 Alpha virt. eigenvalues -- 0.91313 0.97130 0.98601 1.00959 1.01255 Alpha virt. eigenvalues -- 1.02909 1.03792 1.06364 1.06979 1.08926 Alpha virt. eigenvalues -- 1.10252 1.13048 1.15090 1.17072 1.17903 Alpha virt. eigenvalues -- 1.19072 1.21174 1.24248 1.27617 1.29283 Alpha virt. eigenvalues -- 1.30303 1.35770 1.37304 1.46185 1.47345 Alpha virt. eigenvalues -- 1.51278 1.51645 1.53183 1.57472 1.59001 Alpha virt. eigenvalues -- 1.60339 1.65651 1.70718 1.71242 1.78614 Alpha virt. eigenvalues -- 1.83617 1.84826 1.88779 1.89319 1.94149 Alpha virt. eigenvalues -- 1.96779 2.01246 2.07285 2.12838 2.15565 Alpha virt. eigenvalues -- 2.16406 2.25436 2.27416 2.31369 2.33920 Alpha virt. eigenvalues -- 2.38047 2.39493 2.44963 2.51332 2.55560 Alpha virt. eigenvalues -- 2.57329 2.64052 2.65092 2.71056 2.72846 Alpha virt. eigenvalues -- 2.80155 2.82184 2.88861 2.92761 2.96832 Alpha virt. eigenvalues -- 3.09471 3.19434 3.20240 3.27666 3.32207 Alpha virt. eigenvalues -- 3.32796 3.35234 3.37876 3.40645 3.46061 Alpha virt. eigenvalues -- 3.49606 3.55324 3.56914 3.59486 3.61814 Alpha virt. eigenvalues -- 3.66632 3.74464 3.83842 3.90476 4.16669 Alpha virt. eigenvalues -- 4.26428 4.39810 4.92029 4.96375 5.00506 Alpha virt. eigenvalues -- 5.05181 5.19735 5.21964 5.37907 5.46888 Alpha virt. eigenvalues -- 5.73291 5.78945 6.05996 6.13085 6.70676 Alpha virt. eigenvalues -- 6.76196 6.76700 6.80754 6.85674 6.90674 Alpha virt. eigenvalues -- 6.92618 6.96177 6.97626 7.01330 7.04404 Alpha virt. eigenvalues -- 7.07200 7.08833 7.13911 7.19062 7.21559 Alpha virt. eigenvalues -- 7.24558 7.29996 7.35951 7.40239 23.91152 Alpha virt. eigenvalues -- 23.99814 24.10087 49.87676 49.90801 49.96878 Alpha virt. eigenvalues -- 50.01936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.530825 -0.164612 -0.025803 -0.081851 -0.006381 0.099236 2 C -0.164612 5.027854 0.411084 0.309750 -0.006056 0.074961 3 O -0.025803 0.411084 8.187526 -0.089886 0.025640 -0.027449 4 O -0.081851 0.309750 -0.089886 7.964650 0.260500 0.011011 5 H -0.006381 -0.006056 0.025640 0.260500 0.420145 0.000062 6 C 0.099236 0.074961 -0.027449 0.011011 0.000062 4.838937 7 O -0.059595 0.011226 -0.023539 -0.002282 0.000243 0.284018 8 H 0.046657 -0.045133 0.043875 0.002141 -0.000099 -0.012386 9 O -0.087959 0.026440 0.001892 -0.001048 0.000084 0.401082 10 H 0.446875 -0.041643 0.000688 0.001664 0.000108 -0.052890 11 H 0.399840 -0.043661 -0.003514 0.004051 -0.000704 -0.017155 7 8 9 10 11 1 C -0.059595 0.046657 -0.087959 0.446875 0.399840 2 C 0.011226 -0.045133 0.026440 -0.041643 -0.043661 3 O -0.023539 0.043875 0.001892 0.000688 -0.003514 4 O -0.002282 0.002141 -0.001048 0.001664 0.004051 5 H 0.000243 -0.000099 0.000084 0.000108 -0.000704 6 C 0.284018 -0.012386 0.401082 -0.052890 -0.017155 7 O 7.960937 0.276946 -0.041988 0.003617 -0.001700 8 H 0.276946 0.351258 0.000019 -0.000391 0.000177 9 O -0.041988 0.000019 8.133816 -0.000044 0.003048 10 H 0.003617 -0.000391 -0.000044 0.503018 -0.026214 11 H -0.001700 0.000177 0.003048 -0.026214 0.515132 Mulliken charges: 1 1 C -0.097232 2 C 0.439791 3 O -0.500513 4 O -0.378702 5 H 0.306458 6 C 0.400573 7 O -0.407884 8 H 0.336937 9 O -0.435343 10 H 0.165213 11 H 0.170702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238683 2 C 0.439791 3 O -0.500513 4 O -0.072243 6 C 0.400573 7 O -0.070947 9 O -0.435343 APT charges: 1 1 C -0.142573 2 C 1.140127 3 O -0.790110 4 O -0.710782 5 H 0.303788 6 C 1.176884 7 O -0.770411 8 H 0.447201 9 O -0.767594 10 H 0.053999 11 H 0.059471 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029102 2 C 1.140127 3 O -0.790110 4 O -0.406994 6 C 1.176884 7 O -0.323210 9 O -0.767594 Electronic spatial extent (au): = 783.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0565 Y= -0.7413 Z= 0.4557 Tot= 5.1308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1601 YY= -43.3059 ZZ= -38.1971 XY= -1.4531 XZ= -1.2236 YZ= -0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9391 YY= -1.0848 ZZ= 4.0239 XY= -1.4531 XZ= -1.2236 YZ= -0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0992 YYY= 2.1823 ZZZ= 0.5869 XYY= -0.0648 XXY= 7.9897 XXZ= -0.8484 XZZ= 0.9115 YZZ= -0.5169 YYZ= 0.1853 XYZ= 0.1104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.5027 YYYY= -220.3587 ZZZZ= -42.0689 XXXY= -8.0354 XXXZ= -12.8883 YYYX= -5.0102 YYYZ= 1.5496 ZZZX= -0.5187 ZZZY= -1.1463 XXYY= -177.8804 XXZZ= -116.7672 YYZZ= -43.2986 XXYZ= -1.1555 YYXZ= -0.4464 ZZXY= 0.4372 N-N= 3.018466651213D+02 E-N=-1.585779801330D+03 KE= 4.164092024129D+02 Exact polarizability: 62.104 2.111 54.248 -0.011 -0.095 33.962 Approx polarizability: 79.036 5.505 85.997 0.380 0.541 50.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3513 -0.0013 -0.0002 0.0002 1.9017 3.6765 Low frequencies --- 33.0631 85.1545 252.7283 Diagonal vibrational polarizability: 36.6259765 16.5976363 171.3691524 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 -- 33.0595 85.1544 252.7283 Red. masses -- 2.7877 12.7832 7.0790 Frc consts -- 0.0018 0.0546 0.2664 IR Inten -- 6.8851 2.2635 13.4461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.27 0.00 0.02 0.06 0.01 0.22 -0.07 2 6 -0.01 0.00 0.04 -0.00 -0.00 -0.09 0.09 0.11 -0.02 3 8 0.01 0.00 0.05 -0.03 -0.01 -0.53 0.35 0.09 0.03 4 8 -0.05 -0.02 -0.17 0.02 -0.03 0.29 -0.09 -0.22 0.02 5 1 -0.05 -0.03 -0.30 0.02 -0.05 0.14 0.10 -0.46 0.10 6 6 0.01 -0.00 0.00 0.01 0.01 0.03 -0.06 0.02 -0.01 7 8 -0.01 -0.00 -0.01 -0.04 0.01 0.54 -0.34 0.04 0.01 8 1 -0.02 0.01 0.08 -0.03 0.02 0.33 -0.44 0.23 0.01 9 8 0.04 -0.02 -0.15 0.04 0.01 -0.35 0.07 -0.19 0.03 10 1 0.01 -0.20 0.59 -0.02 -0.07 0.18 0.03 0.23 -0.09 11 1 -0.03 0.43 0.44 0.04 0.15 0.12 0.03 0.17 -0.10 4 5 6 A A A Frequencies -- 385.0407 406.7587 468.0989 Red. masses -- 7.4490 7.4141 1.8788 Frc consts -- 0.6507 0.7227 0.2426 IR Inten -- 13.0104 1.3477 3.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.01 0.02 -0.01 -0.00 0.04 -0.09 2 6 0.15 -0.22 -0.03 -0.10 -0.09 0.07 -0.03 -0.01 -0.16 3 8 -0.05 -0.22 0.03 -0.29 -0.09 -0.01 -0.06 -0.01 0.07 4 8 0.41 0.08 -0.03 -0.12 -0.10 -0.01 -0.02 -0.02 0.03 5 1 0.16 0.40 0.01 -0.10 -0.15 -0.17 0.04 -0.05 0.48 6 6 -0.08 0.12 -0.02 0.20 0.19 0.07 0.03 0.01 -0.12 7 8 -0.32 0.14 -0.01 -0.07 0.21 -0.04 0.03 0.01 0.05 8 1 -0.36 0.22 -0.01 -0.10 0.29 0.00 0.05 -0.01 -0.04 9 8 -0.05 0.07 0.01 0.42 -0.11 0.01 0.04 -0.03 0.07 10 1 -0.23 -0.18 0.20 -0.17 0.26 -0.34 -0.03 -0.33 0.40 11 1 -0.12 0.17 0.11 -0.06 -0.37 -0.17 0.01 0.62 0.16 7 8 9 A A A Frequencies -- 599.1460 626.3414 680.9695 Red. masses -- 1.8463 4.1746 2.0545 Frc consts -- 0.3905 0.9649 0.5613 IR Inten -- 87.1196 49.5459 38.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.05 0.23 -0.04 -0.01 0.01 -0.04 0.04 2 6 -0.00 0.01 -0.12 0.10 0.09 0.02 0.00 -0.00 0.18 3 8 -0.01 0.01 0.01 -0.19 0.09 0.02 0.02 -0.00 -0.07 4 8 -0.00 -0.01 -0.03 0.00 -0.16 0.02 -0.03 0.02 -0.11 5 1 0.11 -0.05 0.84 0.23 -0.52 -0.37 0.05 0.03 0.84 6 6 0.00 -0.01 0.20 0.11 -0.07 -0.06 0.05 -0.01 -0.14 7 8 -0.02 -0.01 -0.06 -0.12 -0.09 0.00 -0.03 -0.01 0.04 8 1 -0.06 0.03 0.15 -0.23 0.14 -0.01 -0.05 0.06 -0.18 9 8 -0.00 0.04 -0.07 -0.06 0.21 0.02 0.01 0.04 0.04 10 1 -0.13 0.07 -0.08 0.40 -0.09 0.06 0.23 0.03 -0.04 11 1 0.36 -0.16 -0.01 0.24 0.05 0.03 -0.29 -0.15 -0.00 10 11 12 A A A Frequencies -- 702.5190 802.0112 871.3887 Red. masses -- 4.6510 1.0872 6.3447 Frc consts -- 1.3524 0.4120 2.8385 IR Inten -- 19.5418 82.5070 19.3934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.23 0.02 -0.01 0.01 0.00 -0.09 0.45 -0.05 2 6 0.15 0.04 0.10 0.00 0.00 0.01 -0.04 -0.10 0.05 3 8 -0.19 0.06 -0.02 -0.00 -0.00 -0.02 -0.03 -0.15 -0.00 4 8 0.15 -0.15 -0.07 0.00 0.00 -0.00 0.01 0.02 -0.01 5 1 0.38 -0.41 0.28 -0.00 0.01 0.02 -0.21 0.32 0.03 6 6 -0.19 0.05 0.01 0.01 -0.00 -0.05 0.14 -0.02 0.06 7 8 0.14 0.05 0.01 0.01 -0.01 -0.04 -0.02 -0.35 -0.00 8 1 0.31 -0.32 -0.01 -0.06 0.01 0.99 -0.12 -0.09 -0.11 9 8 -0.09 -0.17 -0.02 -0.00 0.00 0.03 0.06 0.16 -0.01 10 1 0.01 0.32 -0.10 0.02 0.01 0.00 -0.22 0.48 -0.09 11 1 -0.11 0.01 -0.08 -0.08 0.00 -0.00 -0.16 0.25 -0.13 13 14 15 A A A Frequencies -- 926.1952 968.0475 1161.5853 Red. masses -- 2.9738 3.2487 2.4830 Frc consts -- 1.5030 1.7937 1.9740 IR Inten -- 7.0346 20.6047 243.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.12 -0.03 0.01 0.06 0.27 0.06 -0.02 0.01 2 6 -0.04 -0.09 0.04 -0.03 -0.01 -0.24 0.21 -0.04 -0.01 3 8 0.01 -0.14 -0.01 -0.00 -0.01 0.06 -0.00 -0.07 -0.00 4 8 -0.11 0.06 0.01 0.01 -0.01 0.04 -0.15 0.16 0.02 5 1 -0.27 0.26 0.02 -0.02 0.03 -0.03 0.39 -0.57 -0.04 6 6 -0.08 -0.01 -0.00 0.02 -0.00 -0.24 -0.04 0.08 -0.02 7 8 0.01 0.09 -0.00 0.00 -0.00 0.04 -0.02 -0.05 0.00 8 1 0.08 -0.07 0.06 0.01 -0.02 -0.09 0.09 -0.27 0.01 9 8 -0.08 -0.05 -0.01 -0.02 -0.01 0.05 0.01 0.00 0.00 10 1 0.61 0.10 0.01 -0.02 0.51 -0.34 -0.56 -0.02 -0.02 11 1 0.54 0.10 -0.03 0.14 -0.62 -0.04 -0.11 -0.02 0.01 16 17 18 A A A Frequencies -- 1223.1764 1248.8231 1296.8926 Red. masses -- 1.2419 3.5944 1.4314 Frc consts -- 1.0947 3.3028 1.4185 IR Inten -- 13.9541 91.3944 0.4990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.09 -0.11 0.01 -0.13 -0.00 -0.00 2 6 -0.02 0.00 0.09 -0.06 -0.02 -0.04 -0.08 0.02 0.01 3 8 0.00 0.03 -0.01 0.02 0.07 0.01 0.02 -0.06 -0.00 4 8 0.01 -0.03 -0.01 0.02 -0.06 0.00 0.03 0.06 -0.00 5 1 -0.09 0.12 0.00 -0.21 0.25 0.03 0.44 -0.51 -0.06 6 6 -0.01 0.04 -0.08 -0.18 0.33 0.00 -0.02 0.03 -0.01 7 8 -0.00 -0.02 0.01 -0.04 -0.17 -0.00 -0.00 -0.02 0.00 8 1 0.01 -0.05 0.01 0.19 -0.65 0.03 -0.01 0.00 0.00 9 8 0.01 0.00 0.01 0.10 0.03 0.01 0.03 0.01 0.00 10 1 -0.53 -0.05 0.01 0.41 -0.03 -0.06 0.57 0.02 0.02 11 1 0.82 0.03 0.01 -0.19 0.03 0.07 0.43 0.02 0.00 19 20 21 A A A Frequencies -- 1400.9793 1426.8746 1445.5211 Red. masses -- 2.0065 1.1664 1.5555 Frc consts -- 2.3203 1.3992 1.9151 IR Inten -- 223.5135 26.6796 204.0674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.01 -0.04 -0.06 0.02 -0.05 -0.04 0.01 2 6 0.22 -0.04 -0.03 0.04 0.00 0.00 0.13 -0.02 -0.01 3 8 -0.03 0.03 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 4 8 -0.06 -0.01 0.01 -0.01 -0.00 0.00 -0.04 -0.00 0.00 5 1 -0.30 0.33 0.03 -0.06 0.08 0.01 -0.15 0.15 0.02 6 6 0.02 -0.05 0.00 0.02 -0.06 0.00 -0.03 0.10 0.00 7 8 -0.04 0.03 -0.00 -0.02 0.03 -0.00 0.06 -0.07 0.00 8 1 0.15 -0.40 0.01 0.11 -0.30 0.02 -0.31 0.82 -0.02 9 8 0.03 0.03 0.00 0.01 0.02 0.00 -0.03 -0.04 -0.00 10 1 0.44 -0.21 0.31 0.07 0.40 -0.54 0.22 0.11 -0.16 11 1 0.25 -0.34 -0.15 0.06 0.59 0.27 0.11 0.17 0.09 22 23 24 A A A Frequencies -- 1765.4731 1833.9741 3047.5638 Red. masses -- 9.1538 8.8059 1.0695 Frc consts -- 16.8102 17.4505 5.8525 IR Inten -- 281.2638 433.1918 1.9361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.00 -0.04 -0.03 -0.01 -0.00 0.05 -0.06 2 6 0.09 0.67 -0.01 -0.01 0.16 -0.00 -0.00 0.00 -0.00 3 8 -0.03 -0.41 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.07 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 5 1 -0.32 0.38 0.04 -0.06 0.08 0.01 -0.00 -0.00 0.00 6 6 -0.16 -0.03 -0.02 0.55 0.37 0.06 -0.00 0.00 -0.00 7 8 0.02 -0.01 0.00 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 8 1 -0.06 -0.08 -0.02 0.20 -0.53 0.01 0.00 -0.00 -0.00 9 8 0.10 0.05 0.01 -0.34 -0.21 -0.04 0.00 0.00 0.00 10 1 -0.19 -0.12 0.09 0.12 -0.05 0.06 0.01 -0.19 -0.18 11 1 -0.08 -0.10 -0.03 0.02 -0.03 -0.01 0.00 -0.36 0.89 25 26 27 A A A Frequencies -- 3112.8857 3476.4369 3733.3381 Red. masses -- 1.0909 1.0682 1.0642 Frc consts -- 6.2282 7.6060 8.7392 IR Inten -- 0.4903 471.6033 81.9626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 3 8 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 0.01 0.01 -0.00 0.80 0.59 -0.08 6 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.06 -0.02 -0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 0.91 0.39 0.05 -0.02 -0.01 -0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.03 0.76 0.59 -0.01 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.11 0.22 -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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 104.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 298.265397 1023.407867 1304.085347 X 0.999979 -0.006131 -0.002031 Y 0.006117 0.999956 -0.007053 Z 0.002074 0.007040 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29039 0.08463 0.06642 Rotational constants (GHZ): 6.05079 1.76346 1.38391 Zero-point vibrational energy 203251.4 (Joules/Mol) 48.57825 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.57 122.52 363.62 553.99 585.23 (Kelvin) 673.49 862.04 901.17 979.76 1010.77 1153.92 1253.73 1332.59 1392.80 1671.26 1759.88 1796.78 1865.94 2015.70 2052.95 2079.78 2540.12 2638.68 4384.76 4478.75 5001.82 5371.44 Zero-point correction= 0.077414 (Hartree/Particle) Thermal correction to Energy= 0.084090 Thermal correction to Enthalpy= 0.085034 Thermal correction to Gibbs Free Energy= 0.045399 Sum of electronic and zero-point Energies= -417.723476 Sum of electronic and thermal Energies= -417.716800 Sum of electronic and thermal Enthalpies= -417.715856 Sum of electronic and thermal Free Energies= -417.755491 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.767 22.798 83.418 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.835 Rotational 0.889 2.981 27.478 Vibrational 50.990 16.836 16.104 Vibration 1 0.594 1.983 5.637 Vibration 2 0.601 1.959 3.768 Vibration 3 0.664 1.758 1.711 Vibration 4 0.754 1.502 1.019 Vibration 5 0.772 1.456 0.938 Vibration 6 0.825 1.321 0.743 Vibration 7 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.131130D-20 -20.882296 -48.083265 Total V=0 0.531879D+15 14.725813 33.907437 Vib (Bot) 0.139254D-33 -33.856193 -77.956766 Vib (Bot) 1 0.626159D+01 0.796685 1.834434 Vib (Bot) 2 0.241648D+01 0.383183 0.882311 Vib (Bot) 3 0.771255D+00 -0.112802 -0.259736 Vib (Bot) 4 0.467913D+00 -0.329835 -0.759473 Vib (Bot) 5 0.436008D+00 -0.360506 -0.830095 Vib (Bot) 6 0.360915D+00 -0.442595 -1.019113 Vib (Bot) 7 0.249439D+00 -0.603035 -1.388539 Vib (V=0) 0.564828D+02 1.751916 4.033936 Vib (V=0) 1 0.678152D+01 0.831327 1.914201 Vib (V=0) 2 0.296766D+01 0.472415 1.087775 Vib (V=0) 3 0.141915D+01 0.152028 0.350057 Vib (V=0) 4 0.118479D+01 0.073643 0.169569 Vib (V=0) 5 0.116340D+01 0.065730 0.151349 Vib (V=0) 6 0.111665D+01 0.047918 0.110335 Vib (V=0) 7 0.105877D+01 0.024800 0.057105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.416939D+08 7.620073 17.545865 Rotational 0.225852D+06 5.353824 12.327636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010197 -0.000024960 -0.000009329 2 6 0.000075261 0.000040570 0.000046532 3 8 -0.000048802 -0.000020186 -0.000014787 4 8 -0.000018082 -0.000013329 0.000002712 5 1 0.000006487 0.000001618 -0.000015075 6 6 -0.000026644 0.000001248 -0.000033028 7 8 0.000015083 0.000004829 0.000043985 8 1 0.000001236 -0.000004958 -0.000030022 9 8 -0.000003986 0.000001406 0.000016390 10 1 0.000008259 0.000006618 -0.000000599 11 1 0.000001385 0.000007144 -0.000006778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075261 RMS 0.000024305 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051357 RMS 0.000014252 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 --- 0.00020 0.00473 0.02051 0.03263 0.03795 Eigenvalues --- 0.04670 0.05174 0.05797 0.08251 0.12215 Eigenvalues --- 0.15517 0.17690 0.20183 0.22442 0.23662 Eigenvalues --- 0.24902 0.28346 0.33067 0.33814 0.34453 Eigenvalues --- 0.39776 0.42769 0.48712 0.50777 0.66285 Eigenvalues --- 0.83064 0.88744 Angle between quadratic step and forces= 84.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00119820 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84593 0.00002 0.00000 0.00007 0.00007 2.84600 R2 2.89983 -0.00001 0.00000 -0.00004 -0.00004 2.89979 R3 2.05946 -0.00001 0.00000 -0.00007 -0.00007 2.05939 R4 2.07020 0.00001 0.00000 0.00004 0.00004 2.07024 R5 2.29317 -0.00005 0.00000 -0.00009 -0.00009 2.29308 R6 2.53031 0.00001 0.00000 0.00006 0.00006 2.53038 R7 1.83618 -0.00001 0.00000 -0.00002 -0.00002 1.83615 R8 2.52340 0.00002 0.00000 0.00009 0.00009 2.52349 R9 2.26740 -0.00002 0.00000 -0.00004 -0.00004 2.26736 R10 1.85690 -0.00003 0.00000 -0.00009 -0.00009 1.85680 A1 2.05960 0.00001 0.00000 -0.00010 -0.00010 2.05950 A2 1.91932 0.00000 0.00000 0.00019 0.00019 1.91951 A3 1.87286 -0.00000 0.00000 -0.00013 -0.00013 1.87273 A4 1.89030 -0.00001 0.00000 0.00001 0.00001 1.89031 A5 1.86611 -0.00001 0.00000 -0.00012 -0.00012 1.86599 A6 1.84318 0.00000 0.00000 0.00017 0.00017 1.84335 A7 2.19045 0.00003 0.00000 0.00006 0.00006 2.19051 A8 1.95823 -0.00003 0.00000 -0.00009 -0.00009 1.95814 A9 2.13438 -0.00000 0.00000 0.00003 0.00003 2.13441 A10 1.88190 -0.00002 0.00000 -0.00010 -0.00010 1.88180 A11 2.05369 -0.00000 0.00000 -0.00006 -0.00006 2.05362 A12 2.09217 -0.00000 0.00000 0.00006 0.00006 2.09223 A13 2.13699 0.00001 0.00000 0.00000 0.00000 2.13700 A14 1.91312 -0.00001 0.00000 -0.00000 -0.00000 1.91312 D1 0.26733 0.00001 0.00000 0.00247 0.00247 0.26979 D2 -2.89090 0.00000 0.00000 0.00230 0.00230 -2.88859 D3 2.44679 0.00000 0.00000 0.00257 0.00257 2.44935 D4 -0.71143 -0.00000 0.00000 0.00240 0.00240 -0.70903 D5 -1.83982 0.00001 0.00000 0.00279 0.00279 -1.83703 D6 1.28514 0.00000 0.00000 0.00263 0.00263 1.28778 D7 -0.24486 0.00001 0.00000 -0.00095 -0.00095 -0.24581 D8 2.92382 -0.00000 0.00000 -0.00109 -0.00109 2.92274 D9 -2.43855 0.00000 0.00000 -0.00114 -0.00114 -2.43969 D10 0.73013 -0.00000 0.00000 -0.00127 -0.00127 0.72885 D11 1.86577 0.00001 0.00000 -0.00129 -0.00129 1.86448 D12 -1.24874 -0.00000 0.00000 -0.00142 -0.00142 -1.25016 D13 -3.11728 0.00000 0.00000 0.00029 0.00029 -3.11699 D14 0.00830 0.00000 0.00000 0.00014 0.00014 0.00843 D15 0.07971 -0.00001 0.00000 -0.00053 -0.00053 0.07918 D16 -3.08972 -0.00000 0.00000 -0.00039 -0.00039 -3.09010 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002901 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-3.168281D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5345 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2134 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.339 -DE/DX = 0.0 ! ! R7 R(4,5) 0.9717 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3354 -DE/DX = 0.0 ! ! R9 R(6,9) 1.1998 -DE/DX = 0.0 ! ! R10 R(7,8) 0.9826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0006 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9799 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.2995 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.307 -DE/DX = 0.0 ! ! A5 A(6,1,11) 106.9136 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.6162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5068 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1933 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.2927 -DE/DX = 0.0 ! ! A10 A(2,4,5) 107.819 -DE/DX = 0.0 ! ! A11 A(1,6,7) 117.664 -DE/DX = 0.0 ! ! A12 A(1,6,9) 119.8762 -DE/DX = 0.0 ! ! A13 A(7,6,9) 122.4408 -DE/DX = 0.0 ! ! A14 A(6,7,8) 109.6135 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.4579 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -165.5041 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 140.3376 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -40.6244 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -105.2539 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) 73.7841 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -14.0838 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 167.4604 -DE/DX = 0.0 ! ! D9 D(10,1,6,7) -139.7841 -DE/DX = 0.0 ! ! D10 D(10,1,6,9) 41.7602 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) 106.8271 -DE/DX = 0.0 ! ! D12 D(11,1,6,9) -71.6287 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) -178.5905 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) 0.4831 -DE/DX = 0.0 ! ! D15 D(1,6,7,8) 4.5368 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) -177.0499 -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 0.201862D+01 0.513083D+01 0.171146D+02 x -0.142387D+01 -0.361912D+01 -0.120721D+02 y 0.714904D-01 0.181710D+00 0.606121D+00 z 0.142910D+01 0.363241D+01 0.121164D+02 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 0.501045D+02 0.742473D+01 0.826112D+01 aniso 0.254165D+02 0.376634D+01 0.419062D+01 xx 0.521186D+02 0.772318D+01 0.859320D+01 yx 0.610679D+01 0.904933D+00 0.100687D+01 yy 0.388340D+02 0.575461D+01 0.640287D+01 zx -0.537732D+01 -0.796836D+00 -0.886600D+00 zy 0.638309D+01 0.945877D+00 0.105243D+01 zz 0.593610D+02 0.879639D+01 0.978730D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.12695039 -0.11434161 -0.00994900 6 2.02378998 0.36308769 2.05725931 8 4.01774058 1.46748233 1.80602317 8 1.25517946 -0.54824723 4.28911750 1 2.54024215 -0.14011610 5.53554564 6 0.98862059 0.23716387 -2.75639516 8 3.16472624 1.45075670 -3.15549731 1 3.97421694 1.83049559 -1.52805074 8 -0.30959355 -0.52203584 -4.45326107 1 -0.66248860 -2.00665317 0.18318522 1 -1.45663818 1.18360940 0.29549885 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.201862D+01 0.513083D+01 0.171146D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.201862D+01 0.513083D+01 0.171146D+02 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 0.501045D+02 0.742473D+01 0.826112D+01 aniso 0.254165D+02 0.376634D+01 0.419062D+01 xx 0.506013D+02 0.749835D+01 0.834304D+01 yx 0.852617D+01 0.126345D+01 0.140578D+01 yy 0.385949D+02 0.571917D+01 0.636344D+01 zx 0.390308D+01 0.578377D+00 0.643532D+00 zy -0.635300D+00 -0.941418D-01 -0.104747D+00 zz 0.611173D+02 0.905666D+01 0.100769D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H4O4\BESSELMAN\31-Dec -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H4O4 malonic acid 2\\0,1\C,0.0504379598,-0.0596664207, 0.0458016823\C,-0.0061229564,0.2462155526,1.5193243672\O,0.8439800838, 0.8409312753,2.1487756517\O,-1.1344962245,-0.1998095955,2.0856401568\H ,-1.1146561236,0.0493109933,3.0246144552\C,1.4014550916,0.0814036645,- 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THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 11 minutes 15.4 seconds. Elapsed time: 0 days 0 hours 11 minutes 45.9 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 31 17:33:37 2024.