Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496638/Gau-27409.inp" -scrdir="/scratch/2496638/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 27420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------- # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz ----------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-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; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0 0.11294 1.25544 0.7904 H 0 0.10596 1.02711 -0.28321 C 0 1.42085 1.91757 1.22724 H 0 1.50082 1.91763 2.31998 H 0 1.40987 2.97009 0.91888 C 0 2.67149 1.29367 0.64085 O 0 2.76142 0.46208 -0.20428 O 0 0.05788 0.02768 1.50633 O 0 -1.09265 -0.69987 0.98639 H 0 -0.64564 -1.45352 0.55788 O 0 -0.93721 2.11729 1.13116 H 0 -1.77434 1.68788 0.88573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(1,3) 1.5297 estimate D2E/DX2 ! ! R3 R(1,8) 1.4223 estimate D2E/DX2 ! ! R4 R(1,11) 1.4006 estimate D2E/DX2 ! ! R5 R(3,4) 1.0957 estimate D2E/DX2 ! ! R6 R(3,5) 1.0968 estimate D2E/DX2 ! ! R7 R(3,6) 1.5156 estimate D2E/DX2 ! ! R8 R(6,7) 1.1891 estimate D2E/DX2 ! ! R9 R(8,9) 1.4572 estimate D2E/DX2 ! ! R10 R(9,10) 0.9754 estimate D2E/DX2 ! ! R11 R(11,12) 0.9723 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.0122 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.2117 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.174 estimate D2E/DX2 ! ! A4 A(3,1,8) 105.248 estimate D2E/DX2 ! ! A5 A(3,1,11) 107.7733 estimate D2E/DX2 ! ! A6 A(8,1,11) 112.3136 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.3189 estimate D2E/DX2 ! ! A8 A(1,3,5) 109.0583 estimate D2E/DX2 ! ! A9 A(1,3,6) 114.6364 estimate D2E/DX2 ! ! A10 A(4,3,5) 106.3241 estimate D2E/DX2 ! ! A11 A(4,3,6) 109.005 estimate D2E/DX2 ! ! A12 A(5,3,6) 107.1281 estimate D2E/DX2 ! ! A13 A(3,6,7) 128.7026 estimate D2E/DX2 ! ! A14 A(1,8,9) 106.3764 estimate D2E/DX2 ! ! A15 A(8,9,10) 100.4095 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.2022 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -166.6218 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 76.9533 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -43.1277 estimate D2E/DX2 ! ! D4 D(8,1,3,4) -49.2602 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -165.685 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 74.2339 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 70.7817 estimate D2E/DX2 ! ! D8 D(11,1,3,5) -45.6431 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -165.7242 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -53.1951 estimate D2E/DX2 ! ! D11 D(3,1,8,9) -173.106 estimate D2E/DX2 ! ! D12 D(11,1,8,9) 69.9016 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 58.9378 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -177.952 estimate D2E/DX2 ! ! D15 D(8,1,11,12) -62.4787 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 8.4388 estimate D2E/DX2 ! ! D17 D(4,3,6,7) 132.633 estimate D2E/DX2 ! ! D18 D(5,3,6,7) -112.7081 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 113.5572 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112942 1.255443 0.790398 2 1 0 0.105962 1.027113 -0.283214 3 6 0 1.420850 1.917572 1.227236 4 1 0 1.500820 1.917630 2.319979 5 1 0 1.409869 2.970093 0.918876 6 6 0 2.671486 1.293667 0.640854 7 8 0 2.761420 0.462085 -0.204275 8 8 0 0.057885 0.027685 1.506334 9 8 0 -1.092654 -0.699869 0.986391 10 1 0 -0.645640 -1.453519 0.557876 11 8 0 -0.937207 2.117287 1.131159 12 1 0 -1.774344 1.687881 0.885726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097646 0.000000 3 C 1.529663 2.191645 0.000000 4 H 2.168943 3.084682 1.095665 0.000000 5 H 2.153730 2.630659 1.096817 1.754719 0.000000 6 C 2.563196 2.739865 1.515648 2.139918 2.116454 7 O 2.938236 2.716053 2.442293 3.174836 3.062395 8 O 1.422317 2.050281 2.346752 2.513160 3.291008 9 O 2.305454 2.455818 3.636854 3.918656 4.442499 10 H 2.822762 2.725046 4.010321 4.367716 4.891194 11 O 1.400609 2.068123 2.368450 2.719767 2.506215 12 H 1.938540 2.310539 3.221592 3.582815 3.432839 6 7 8 9 10 6 C 0.000000 7 O 1.189059 0.000000 8 O 3.030293 3.228621 0.000000 9 O 4.273445 4.197822 1.457194 0.000000 10 H 4.307811 3.982270 1.894330 0.975416 0.000000 11 O 3.733820 4.266488 2.344654 2.825152 3.628267 12 H 4.469985 4.823260 2.549209 2.485193 3.354080 11 12 11 O 0.000000 12 H 0.972329 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.362031 0.425852 -0.243775 2 1 0 -0.194475 -0.003334 -1.240043 3 6 0 0.933226 0.946924 0.381255 4 1 0 0.786928 1.147376 1.448446 5 1 0 1.192369 1.907618 -0.080176 6 6 0 2.129757 0.032439 0.210312 7 8 0 2.225133 -0.951499 -0.450469 8 8 0 -0.802106 -0.614728 0.620235 9 8 0 -1.942329 -1.240021 -0.037272 10 1 0 -1.574210 -2.123324 -0.226214 11 8 0 -1.269422 1.491405 -0.298036 12 1 0 -2.106535 1.159120 -0.664442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1308874 1.8775483 1.4210310 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 306.4533144000 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 306.4488212930 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.06D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -418.095912517 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.33606 -19.33318 -19.30711 -19.28067 -10.41534 Alpha occ. eigenvalues -- -10.39597 -10.33648 -1.25067 -1.20228 -1.15572 Alpha occ. eigenvalues -- -1.03403 -0.89687 -0.75679 -0.67093 -0.65005 Alpha occ. eigenvalues -- -0.62702 -0.61133 -0.56701 -0.55613 -0.54641 Alpha occ. eigenvalues -- -0.51666 -0.50154 -0.48496 -0.46878 -0.42629 Alpha occ. eigenvalues -- -0.40018 -0.38694 -0.29287 Alpha virt. eigenvalues -- 0.02772 0.03448 0.03575 0.04269 0.04656 Alpha virt. eigenvalues -- 0.05911 0.07166 0.07577 0.09638 0.10563 Alpha virt. eigenvalues -- 0.10689 0.10907 0.11966 0.12642 0.12969 Alpha virt. eigenvalues -- 0.13607 0.14102 0.14585 0.16629 0.17121 Alpha virt. eigenvalues -- 0.17224 0.19041 0.19483 0.19969 0.20814 Alpha virt. eigenvalues -- 0.21562 0.22810 0.23088 0.23962 0.24201 Alpha virt. eigenvalues -- 0.25101 0.25573 0.26009 0.26701 0.27466 Alpha virt. eigenvalues -- 0.29201 0.29570 0.30680 0.31710 0.32256 Alpha virt. eigenvalues -- 0.32791 0.33522 0.33771 0.34728 0.35369 Alpha virt. eigenvalues -- 0.35594 0.36845 0.37607 0.38100 0.38326 Alpha virt. eigenvalues -- 0.39596 0.40631 0.41300 0.42039 0.42418 Alpha virt. eigenvalues -- 0.42804 0.43352 0.44543 0.45643 0.45893 Alpha virt. eigenvalues -- 0.46736 0.47512 0.48412 0.49176 0.50164 Alpha virt. eigenvalues -- 0.50867 0.52129 0.52855 0.53147 0.53873 Alpha virt. eigenvalues -- 0.55862 0.57348 0.58350 0.59706 0.62663 Alpha virt. eigenvalues -- 0.62767 0.63358 0.64985 0.65343 0.67107 Alpha virt. eigenvalues -- 0.68023 0.69502 0.70405 0.71418 0.71951 Alpha virt. eigenvalues -- 0.73655 0.74668 0.75764 0.76166 0.76453 Alpha virt. eigenvalues -- 0.77774 0.78740 0.79489 0.80156 0.81379 Alpha virt. eigenvalues -- 0.81799 0.83146 0.84943 0.86099 0.86842 Alpha virt. eigenvalues -- 0.87752 0.89078 0.89712 0.90124 0.90418 Alpha virt. eigenvalues -- 0.91979 0.92589 0.94272 0.95523 0.96082 Alpha virt. eigenvalues -- 0.97063 0.97439 0.98216 0.99005 1.00440 Alpha virt. eigenvalues -- 1.00741 1.01254 1.02875 1.04051 1.04729 Alpha virt. eigenvalues -- 1.05280 1.07402 1.08763 1.09560 1.11429 Alpha virt. eigenvalues -- 1.11566 1.12427 1.13972 1.14122 1.15505 Alpha virt. eigenvalues -- 1.16835 1.18184 1.18897 1.21143 1.22169 Alpha virt. eigenvalues -- 1.23815 1.25611 1.26112 1.28350 1.28810 Alpha virt. eigenvalues -- 1.29507 1.30632 1.31038 1.33821 1.35041 Alpha virt. eigenvalues -- 1.35764 1.36639 1.37099 1.38992 1.39416 Alpha virt. eigenvalues -- 1.41198 1.42183 1.43361 1.44502 1.45620 Alpha virt. eigenvalues -- 1.46910 1.48130 1.49123 1.49770 1.51648 Alpha virt. eigenvalues -- 1.52054 1.53663 1.55442 1.56582 1.57672 Alpha virt. eigenvalues -- 1.58630 1.58998 1.61516 1.62048 1.63553 Alpha virt. eigenvalues -- 1.65381 1.66072 1.67323 1.70353 1.71370 Alpha virt. eigenvalues -- 1.73212 1.74874 1.75800 1.77938 1.78735 Alpha virt. eigenvalues -- 1.80012 1.80397 1.84593 1.86141 1.88546 Alpha virt. eigenvalues -- 1.91054 1.92398 1.92597 1.95298 1.96653 Alpha virt. eigenvalues -- 1.98874 2.00196 2.04110 2.05026 2.06367 Alpha virt. eigenvalues -- 2.07066 2.09715 2.11547 2.13500 2.16006 Alpha virt. eigenvalues -- 2.17077 2.18723 2.19102 2.21770 2.22655 Alpha virt. eigenvalues -- 2.25920 2.27557 2.32013 2.32575 2.33210 Alpha virt. eigenvalues -- 2.35624 2.36152 2.36937 2.39781 2.40539 Alpha virt. eigenvalues -- 2.41588 2.44031 2.44891 2.46943 2.49408 Alpha virt. eigenvalues -- 2.50049 2.50888 2.53933 2.54691 2.57557 Alpha virt. eigenvalues -- 2.59372 2.62556 2.64343 2.64505 2.66668 Alpha virt. eigenvalues -- 2.68375 2.69545 2.71631 2.72463 2.75046 Alpha virt. eigenvalues -- 2.77184 2.79488 2.80962 2.83627 2.84617 Alpha virt. eigenvalues -- 2.85951 2.87697 2.92297 2.92969 2.93626 Alpha virt. eigenvalues -- 2.95978 2.98929 3.00370 3.03601 3.05189 Alpha virt. eigenvalues -- 3.11203 3.14574 3.16681 3.17602 3.19918 Alpha virt. eigenvalues -- 3.22628 3.27581 3.29717 3.33356 3.34345 Alpha virt. eigenvalues -- 3.35798 3.38815 3.41429 3.44648 3.47128 Alpha virt. eigenvalues -- 3.49188 3.51938 3.53209 3.54154 3.56769 Alpha virt. eigenvalues -- 3.58274 3.61706 3.63070 3.66542 3.66851 Alpha virt. eigenvalues -- 3.71454 3.74405 3.76847 3.77683 3.81421 Alpha virt. eigenvalues -- 3.82769 3.83944 3.89103 3.89997 3.91741 Alpha virt. eigenvalues -- 3.94192 3.94431 3.97957 3.99696 4.01494 Alpha virt. eigenvalues -- 4.04701 4.05870 4.07475 4.09501 4.10891 Alpha virt. eigenvalues -- 4.12553 4.14423 4.17917 4.20971 4.23494 Alpha virt. eigenvalues -- 4.26151 4.30097 4.31161 4.34639 4.37785 Alpha virt. eigenvalues -- 4.39202 4.41233 4.42881 4.46424 4.48685 Alpha virt. eigenvalues -- 4.51142 4.53741 4.55662 4.56110 4.62115 Alpha virt. eigenvalues -- 4.62677 4.66354 4.71408 4.75162 4.80038 Alpha virt. eigenvalues -- 4.80466 4.86632 4.87764 4.89254 4.92056 Alpha virt. eigenvalues -- 4.95186 4.98211 4.99851 5.03279 5.06934 Alpha virt. eigenvalues -- 5.09940 5.11193 5.13692 5.15428 5.18490 Alpha virt. eigenvalues -- 5.20980 5.26484 5.30088 5.35239 5.36598 Alpha virt. eigenvalues -- 5.40095 5.51480 5.56765 5.63834 5.71173 Alpha virt. eigenvalues -- 5.78046 5.78921 5.82441 5.88196 6.02937 Alpha virt. eigenvalues -- 6.06852 6.19140 6.21612 6.24250 6.26937 Alpha virt. eigenvalues -- 6.28612 6.34294 6.36455 6.44306 6.46174 Alpha virt. eigenvalues -- 6.51106 6.54480 6.54884 6.55390 6.58823 Alpha virt. eigenvalues -- 6.60542 6.62601 6.71509 6.77167 6.78326 Alpha virt. eigenvalues -- 6.80138 6.81481 6.83099 6.83628 6.86363 Alpha virt. eigenvalues -- 6.88335 6.91075 6.93911 6.94707 6.95652 Alpha virt. eigenvalues -- 6.97675 7.00055 7.04277 7.07371 7.12455 Alpha virt. eigenvalues -- 7.14249 7.17162 7.18487 7.20634 7.22970 Alpha virt. eigenvalues -- 7.28738 7.33759 7.34473 7.44658 7.52467 Alpha virt. eigenvalues -- 7.53338 7.62010 7.73507 7.83249 8.09123 Alpha virt. eigenvalues -- 8.13395 8.29285 13.95246 14.44333 14.82696 Alpha virt. eigenvalues -- 15.04101 15.39141 17.09341 17.86629 Beta occ. eigenvalues -- -19.33610 -19.33315 -19.29998 -19.28047 -10.41472 Beta occ. eigenvalues -- -10.38734 -10.33366 -1.25048 -1.18540 -1.15497 Beta occ. eigenvalues -- -1.03361 -0.88714 -0.74900 -0.66365 -0.64830 Beta occ. eigenvalues -- -0.61313 -0.61033 -0.55301 -0.54301 -0.53556 Beta occ. eigenvalues -- -0.51115 -0.48190 -0.47579 -0.45205 -0.42484 Beta occ. eigenvalues -- -0.39975 -0.38690 Beta virt. eigenvalues -- -0.00686 0.02872 0.04066 0.04662 0.04911 Beta virt. eigenvalues -- 0.05166 0.06251 0.07436 0.08248 0.10533 Beta virt. eigenvalues -- 0.10866 0.11030 0.11597 0.12158 0.13126 Beta virt. eigenvalues -- 0.13222 0.14280 0.14509 0.14970 0.17138 Beta virt. eigenvalues -- 0.17288 0.17439 0.19317 0.19806 0.20465 Beta virt. eigenvalues -- 0.21260 0.21984 0.23036 0.23388 0.24178 Beta virt. eigenvalues -- 0.24435 0.25259 0.25902 0.26445 0.26948 Beta virt. eigenvalues -- 0.27704 0.29405 0.29839 0.30914 0.32074 Beta virt. eigenvalues -- 0.32624 0.32902 0.33754 0.33951 0.34794 Beta virt. eigenvalues -- 0.35606 0.35780 0.36912 0.37835 0.38322 Beta virt. eigenvalues -- 0.38662 0.39857 0.40908 0.41398 0.42283 Beta virt. eigenvalues -- 0.42526 0.42884 0.43755 0.44688 0.45719 Beta virt. eigenvalues -- 0.46317 0.46958 0.47974 0.48530 0.49328 Beta virt. eigenvalues -- 0.50416 0.50905 0.52382 0.53007 0.53246 Beta virt. eigenvalues -- 0.54261 0.55985 0.57447 0.58495 0.59924 Beta virt. eigenvalues -- 0.62843 0.63231 0.64224 0.65392 0.65444 Beta virt. eigenvalues -- 0.67275 0.68172 0.69696 0.70415 0.71571 Beta virt. eigenvalues -- 0.72124 0.73851 0.74731 0.75895 0.76433 Beta virt. eigenvalues -- 0.76694 0.77925 0.78924 0.79626 0.80253 Beta virt. eigenvalues -- 0.81443 0.81952 0.83270 0.85099 0.86158 Beta virt. eigenvalues -- 0.87018 0.87973 0.89268 0.89782 0.90398 Beta virt. eigenvalues -- 0.90593 0.92087 0.93086 0.94388 0.95811 Beta virt. eigenvalues -- 0.96187 0.97178 0.97558 0.98426 0.99108 Beta virt. eigenvalues -- 1.00649 1.01018 1.01526 1.02979 1.04290 Beta virt. eigenvalues -- 1.04846 1.05411 1.07434 1.08845 1.09704 Beta virt. eigenvalues -- 1.11523 1.11724 1.12641 1.14053 1.14325 Beta virt. eigenvalues -- 1.15555 1.17028 1.18565 1.19452 1.21328 Beta virt. eigenvalues -- 1.22445 1.24061 1.25852 1.26366 1.28511 Beta virt. eigenvalues -- 1.28991 1.29628 1.30755 1.31209 1.34100 Beta virt. eigenvalues -- 1.35304 1.35979 1.36750 1.37248 1.39178 Beta virt. eigenvalues -- 1.39600 1.41388 1.42377 1.43721 1.44676 Beta virt. eigenvalues -- 1.45926 1.47127 1.48348 1.49377 1.49916 Beta virt. eigenvalues -- 1.51873 1.52226 1.53837 1.55596 1.56767 Beta virt. eigenvalues -- 1.57780 1.58717 1.59053 1.61683 1.62281 Beta virt. eigenvalues -- 1.63769 1.65560 1.66218 1.67503 1.70545 Beta virt. eigenvalues -- 1.71703 1.73332 1.75178 1.75972 1.78046 Beta virt. eigenvalues -- 1.78935 1.80260 1.80692 1.84780 1.86199 Beta virt. eigenvalues -- 1.88683 1.91198 1.92553 1.92876 1.95476 Beta virt. eigenvalues -- 1.96769 1.98980 2.00559 2.04283 2.05252 Beta virt. eigenvalues -- 2.06506 2.07428 2.09884 2.11651 2.13636 Beta virt. eigenvalues -- 2.16135 2.17476 2.19110 2.19670 2.21969 Beta virt. eigenvalues -- 2.23025 2.26103 2.27901 2.32142 2.32703 Beta virt. eigenvalues -- 2.33371 2.35916 2.36547 2.37111 2.40061 Beta virt. eigenvalues -- 2.40731 2.41726 2.44239 2.45097 2.47154 Beta virt. eigenvalues -- 2.49911 2.50394 2.51138 2.54236 2.55031 Beta virt. eigenvalues -- 2.57878 2.59783 2.62744 2.64557 2.65493 Beta virt. eigenvalues -- 2.67156 2.69390 2.69911 2.71946 2.73001 Beta virt. eigenvalues -- 2.75621 2.77395 2.79618 2.81116 2.83852 Beta virt. eigenvalues -- 2.84820 2.86295 2.87924 2.92726 2.93237 Beta virt. eigenvalues -- 2.94151 2.96185 2.99688 3.00593 3.03847 Beta virt. eigenvalues -- 3.05434 3.12017 3.15045 3.16979 3.18232 Beta virt. eigenvalues -- 3.20302 3.23244 3.28091 3.30899 3.34366 Beta virt. eigenvalues -- 3.35279 3.36313 3.39902 3.41846 3.46290 Beta virt. eigenvalues -- 3.47612 3.50266 3.53400 3.54106 3.55970 Beta virt. eigenvalues -- 3.57412 3.59395 3.62991 3.64163 3.66762 Beta virt. eigenvalues -- 3.68080 3.72098 3.75008 3.77517 3.78259 Beta virt. eigenvalues -- 3.81900 3.83277 3.84398 3.89778 3.90578 Beta virt. eigenvalues -- 3.92016 3.94606 3.95226 3.98693 4.00099 Beta virt. eigenvalues -- 4.02213 4.05023 4.06223 4.07963 4.09921 Beta virt. eigenvalues -- 4.11399 4.12963 4.14706 4.18213 4.21413 Beta virt. eigenvalues -- 4.23748 4.26354 4.30346 4.31377 4.34923 Beta virt. eigenvalues -- 4.38323 4.39457 4.41448 4.43107 4.46649 Beta virt. eigenvalues -- 4.49034 4.51393 4.53954 4.55937 4.56968 Beta virt. eigenvalues -- 4.62388 4.62992 4.66892 4.71697 4.75263 Beta virt. eigenvalues -- 4.80471 4.80844 4.86777 4.88016 4.89424 Beta virt. eigenvalues -- 4.92198 4.95354 4.98504 4.99994 5.03518 Beta virt. eigenvalues -- 5.07248 5.10093 5.11402 5.13780 5.15712 Beta virt. eigenvalues -- 5.18687 5.21435 5.26940 5.30516 5.36033 Beta virt. eigenvalues -- 5.36963 5.40264 5.51657 5.56804 5.64035 Beta virt. eigenvalues -- 5.71431 5.78164 5.79177 5.83184 5.88316 Beta virt. eigenvalues -- 6.03311 6.06951 6.19508 6.21658 6.25241 Beta virt. eigenvalues -- 6.27251 6.30083 6.34409 6.36549 6.44504 Beta virt. eigenvalues -- 6.46417 6.51187 6.55331 6.55419 6.55866 Beta virt. eigenvalues -- 6.58908 6.60620 6.62665 6.71537 6.77345 Beta virt. eigenvalues -- 6.78599 6.81043 6.83018 6.83664 6.84697 Beta virt. eigenvalues -- 6.86887 6.88381 6.91277 6.94031 6.95003 Beta virt. eigenvalues -- 6.96833 6.97741 7.00150 7.04586 7.08551 Beta virt. eigenvalues -- 7.12623 7.14325 7.17206 7.18935 7.20709 Beta virt. eigenvalues -- 7.23240 7.30017 7.34236 7.36096 7.44727 Beta virt. eigenvalues -- 7.52491 7.53400 7.62026 7.73526 7.83323 Beta virt. eigenvalues -- 8.09132 8.13434 8.29299 13.95340 14.45422 Beta virt. eigenvalues -- 14.83705 15.04203 15.39403 17.09748 17.86758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062816 0.322631 -0.017609 -0.026071 -0.043451 0.067337 2 H 0.322631 0.391083 -0.048888 0.003574 -0.008725 -0.024985 3 C -0.017609 -0.048888 5.526672 0.457004 0.458660 -0.284842 4 H -0.026071 0.003574 0.457004 0.411897 0.025427 -0.116698 5 H -0.043451 -0.008725 0.458660 0.025427 0.357600 -0.073121 6 C 0.067337 -0.024985 -0.284842 -0.116698 -0.073121 6.272482 7 O -0.003987 0.006652 -0.031723 0.006149 0.002779 0.188556 8 O 0.057506 0.000128 0.034730 0.010922 -0.000151 0.000441 9 O -0.091480 0.000940 0.000579 -0.002961 -0.000299 0.001601 10 H -0.005483 0.010694 0.004149 -0.000362 0.000273 -0.000948 11 O 0.078725 0.009697 -0.032335 -0.003274 -0.012829 0.010368 12 H 0.037578 0.000576 -0.002800 -0.002615 -0.000234 -0.000105 7 8 9 10 11 12 1 C -0.003987 0.057506 -0.091480 -0.005483 0.078725 0.037578 2 H 0.006652 0.000128 0.000940 0.010694 0.009697 0.000576 3 C -0.031723 0.034730 0.000579 0.004149 -0.032335 -0.002800 4 H 0.006149 0.010922 -0.002961 -0.000362 -0.003274 -0.002615 5 H 0.002779 -0.000151 -0.000299 0.000273 -0.012829 -0.000234 6 C 0.188556 0.000441 0.001601 -0.000948 0.010368 -0.000105 7 O 8.304581 0.005978 0.000952 0.000496 0.000832 -0.000584 8 O 0.005978 8.449437 -0.157662 0.023687 -0.052782 -0.007574 9 O 0.000952 -0.157662 8.337987 0.193157 0.016189 0.001872 10 H 0.000496 0.023687 0.193157 0.573063 -0.002708 -0.000679 11 O 0.000832 -0.052782 0.016189 -0.002708 8.321370 0.206180 12 H -0.000584 -0.007574 0.001872 -0.000679 0.206180 0.612899 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.086042 0.006135 -0.025860 -0.024342 -0.014147 0.025551 2 H 0.006135 0.000097 -0.014860 -0.003484 -0.004163 0.010231 3 C -0.025860 -0.014860 0.207222 0.039867 0.019825 -0.186036 4 H -0.024342 -0.003484 0.039867 0.018601 0.008323 -0.055653 5 H -0.014147 -0.004163 0.019825 0.008323 0.004240 -0.027808 6 C 0.025551 0.010231 -0.186036 -0.055653 -0.027808 1.137308 7 O 0.010709 0.002052 0.004473 0.002543 0.000832 -0.206999 8 O 0.002406 -0.000368 -0.002185 -0.001504 -0.000751 0.003585 9 O 0.000340 0.001198 -0.002322 -0.000350 -0.000160 0.000843 10 H 0.000117 -0.000031 -0.000217 -0.000014 0.000004 0.000134 11 O -0.006580 -0.000529 0.001166 0.000537 0.000596 -0.000929 12 H -0.001079 0.000069 0.001003 0.000754 0.000411 -0.000413 7 8 9 10 11 12 1 C 0.010709 0.002406 0.000340 0.000117 -0.006580 -0.001079 2 H 0.002052 -0.000368 0.001198 -0.000031 -0.000529 0.000069 3 C 0.004473 -0.002185 -0.002322 -0.000217 0.001166 0.001003 4 H 0.002543 -0.001504 -0.000350 -0.000014 0.000537 0.000754 5 H 0.000832 -0.000751 -0.000160 0.000004 0.000596 0.000411 6 C -0.206999 0.003585 0.000843 0.000134 -0.000929 -0.000413 7 O 0.407862 -0.000250 0.000325 -0.000013 0.000695 -0.000159 8 O -0.000250 -0.001684 0.000343 0.000117 -0.000201 -0.000224 9 O 0.000325 0.000343 0.001325 0.000348 -0.000035 -0.000108 10 H -0.000013 0.000117 0.000348 -0.000418 0.000029 -0.000015 11 O 0.000695 -0.000201 -0.000035 0.000029 0.006745 0.002241 12 H -0.000159 -0.000224 -0.000108 -0.000015 0.002241 0.000629 Mulliken charges and spin densities: 1 2 1 C 0.561487 0.059293 2 H 0.336623 -0.003652 3 C -0.063595 0.042078 4 H 0.237007 -0.014722 5 H 0.294070 -0.012796 6 C -0.040086 0.699814 7 O -0.480681 0.222069 8 O -0.364659 -0.000716 9 O -0.300875 0.001747 10 H 0.204659 0.000041 11 O -0.539434 0.003735 12 H 0.155485 0.003109 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.898110 0.055642 3 C 0.467482 0.014560 6 C -0.040086 0.699814 7 O -0.480681 0.222069 8 O -0.364659 -0.000716 9 O -0.096216 0.001788 11 O -0.383949 0.006844 Electronic spatial extent (au): = 801.2230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9387 Y= 0.1795 Z= -0.9854 Tot= 1.3727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8466 YY= -38.2692 ZZ= -39.9407 XY= 5.2601 XZ= 3.8105 YZ= 0.6482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8278 YY= 2.7496 ZZ= 1.0781 XY= 5.2601 XZ= 3.8105 YZ= 0.6482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4452 YYY= -22.9110 ZZZ= -1.3872 XYY= -8.7363 XXY= 7.3644 XXZ= -6.1990 XZZ= -3.9780 YZZ= -0.0007 YYZ= -1.6552 XYZ= -2.2548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -646.6429 YYYY= -247.0779 ZZZZ= -81.8563 XXXY= -8.0300 XXXZ= 8.0677 YYYX= 34.5947 YYYZ= 4.3317 ZZZX= -1.5656 ZZZY= 1.3096 XXYY= -141.9373 XXZZ= -117.2325 YYZZ= -60.2879 XXYZ= -8.1547 YYXZ= 5.0329 ZZXY= -1.0841 N-N= 3.064488212930D+02 E-N=-1.595477788358D+03 KE= 4.155506943435D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02099 23.60232 8.42189 7.87288 2 H(1) -0.00065 -2.91224 -1.03916 -0.97142 3 C(13) 0.12370 139.06198 49.62077 46.38608 4 H(1) -0.00151 -6.77111 -2.41610 -2.25860 5 H(1) -0.00223 -9.95970 -3.55387 -3.32220 6 C(13) 0.30878 347.13251 123.86551 115.79094 7 O(17) 0.05282 -32.01983 -11.42547 -10.68066 8 O(17) 0.00190 -1.15458 -0.41198 -0.38513 9 O(17) 0.00073 -0.44217 -0.15778 -0.14749 10 H(1) -0.00001 -0.06291 -0.02245 -0.02099 11 O(17) 0.02450 -14.84949 -5.29867 -4.95326 12 H(1) 0.00201 8.97546 3.20267 2.99389 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.021378 -0.011468 -0.009910 2 Atom 0.004858 -0.005476 0.000618 3 Atom 0.092084 0.005685 -0.097769 4 Atom -0.000005 -0.007982 0.007987 5 Atom -0.006203 0.020898 -0.014695 6 Atom 0.343819 -0.267434 -0.076386 7 Atom 1.038645 -0.655559 -0.383086 8 Atom 0.007992 -0.002842 -0.005151 9 Atom 0.004464 -0.000833 -0.003631 10 Atom 0.002179 -0.000202 -0.001977 11 Atom 0.016028 -0.010993 -0.005035 12 Atom 0.003278 -0.001354 -0.001924 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.025157 0.029456 0.019421 2 Atom -0.001061 0.006484 0.002872 3 Atom -0.147339 -0.018896 0.012124 4 Atom -0.011930 -0.013845 0.014165 5 Atom -0.009865 0.002079 -0.009900 6 Atom 0.244653 0.421584 0.131838 7 Atom 0.167943 0.772058 0.133068 8 Atom 0.002041 -0.002547 0.000377 9 Atom 0.005312 0.003159 0.002215 10 Atom 0.001922 0.000217 0.000268 11 Atom -0.007440 0.012133 -0.004058 12 Atom -0.000712 0.001509 -0.000063 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0305 -4.093 -1.460 -1.365 -0.1603 -0.5932 0.7889 1 C(13) Bbb -0.0238 -3.191 -1.139 -1.065 -0.6274 0.6783 0.3826 Bcc 0.0543 7.284 2.599 2.430 0.7620 0.4336 0.4809 Baa -0.0078 -4.179 -1.491 -1.394 0.3323 0.7856 -0.5220 2 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 -0.4980 0.6161 0.6102 Bcc 0.0096 5.126 1.829 1.710 0.8010 0.0571 0.5960 Baa -0.1051 -14.106 -5.033 -4.705 0.5925 0.7580 0.2729 3 C(13) Bbb -0.0990 -13.281 -4.739 -4.430 -0.1070 -0.2617 0.9592 Bcc 0.2041 27.387 9.772 9.135 0.7985 -0.5975 -0.0740 Baa -0.0176 -9.401 -3.354 -3.136 0.3722 0.8827 -0.2870 4 H(1) Bbb -0.0103 -5.501 -1.963 -1.835 0.7520 -0.1055 0.6507 Bcc 0.0279 14.902 5.317 4.971 -0.5440 0.4580 0.7030 Baa -0.0173 -9.225 -3.292 -3.077 0.0540 0.2636 0.9631 5 H(1) Bbb -0.0093 -4.948 -1.766 -1.650 0.9543 0.2702 -0.1274 Bcc 0.0266 14.173 5.057 4.727 -0.2938 0.9260 -0.2370 Baa -0.3597 -48.262 -17.221 -16.099 -0.4976 0.7811 0.3771 6 C(13) Bbb -0.3259 -43.730 -15.604 -14.587 -0.2863 -0.5583 0.7787 Bcc 0.6855 91.992 32.825 30.685 0.8188 0.2796 0.5014 Baa -0.7578 54.831 19.565 18.290 -0.2853 -0.5517 0.7837 7 O(17) Bbb -0.6404 46.341 16.535 15.458 -0.3005 0.8280 0.4734 Bcc 1.3982 -101.172 -36.101 -33.747 0.9101 0.1005 0.4020 Baa -0.0058 0.422 0.151 0.141 0.2123 -0.2636 0.9410 8 O(17) Bbb -0.0030 0.214 0.076 0.071 -0.1095 0.9505 0.2909 Bcc 0.0088 -0.636 -0.227 -0.212 0.9711 0.1648 -0.1729 Baa -0.0049 0.353 0.126 0.118 -0.0964 -0.3781 0.9207 9 O(17) Bbb -0.0041 0.294 0.105 0.098 -0.5780 0.7744 0.2575 Bcc 0.0089 -0.646 -0.231 -0.216 0.8103 0.5073 0.2932 Baa -0.0020 -1.077 -0.384 -0.359 0.0305 -0.1776 0.9836 10 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.4900 0.8551 0.1696 Bcc 0.0033 1.744 0.622 0.582 0.8712 0.4871 0.0609 Baa -0.0132 0.954 0.341 0.318 0.1191 0.9482 0.2947 11 O(17) Bbb -0.0104 0.755 0.270 0.252 -0.4558 -0.2114 0.8646 Bcc 0.0236 -1.710 -0.610 -0.570 0.8821 -0.2373 0.4070 Baa -0.0023 -1.252 -0.447 -0.418 -0.2726 -0.1345 0.9527 12 H(1) Bbb -0.0014 -0.765 -0.273 -0.255 0.0952 0.9816 0.1658 Bcc 0.0038 2.017 0.720 0.673 0.9574 -0.1359 0.2547 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002807655 -0.002011787 0.004473171 2 1 0.000330585 0.000681806 0.002619985 3 6 -0.001521222 0.000384297 -0.000220492 4 1 -0.000193461 -0.000508248 -0.003846658 5 1 0.000361145 -0.004046050 0.000679766 6 6 -0.002171792 -0.015703644 -0.016101643 7 8 -0.002235013 0.017602714 0.017925018 8 8 -0.012775636 -0.000420653 -0.009707179 9 8 0.018675121 -0.000333746 0.000821186 10 1 -0.005028949 0.009605199 0.004968578 11 8 -0.003544794 -0.010106409 -0.004236217 12 1 0.010911671 0.004856520 0.002624484 ------------------------------------------------------------------- Cartesian Forces: Max 0.018675121 RMS 0.007909699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025219864 RMS 0.005757239 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00374 0.00538 0.00559 0.01397 0.01684 Eigenvalues --- 0.04407 0.05699 0.05730 0.06884 0.09063 Eigenvalues --- 0.11720 0.14056 0.16000 0.16000 0.17617 Eigenvalues --- 0.20497 0.22027 0.25000 0.25000 0.29455 Eigenvalues --- 0.30790 0.33944 0.34037 0.34166 0.37318 Eigenvalues --- 0.42113 0.45520 0.52286 0.52904 1.10519 RFO step: Lambda=-2.82407905D-03 EMin= 3.73567433D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03634046 RMS(Int)= 0.00117121 Iteration 2 RMS(Cart)= 0.00105918 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07425 -0.00271 0.00000 -0.00791 -0.00791 2.06634 R2 2.89064 -0.00635 0.00000 -0.02137 -0.02137 2.86928 R3 2.68779 -0.00965 0.00000 -0.02276 -0.02276 2.66503 R4 2.64677 -0.00915 0.00000 -0.01997 -0.01997 2.62680 R5 2.07051 -0.00385 0.00000 -0.01117 -0.01117 2.05933 R6 2.07268 -0.00408 0.00000 -0.01188 -0.01188 2.06080 R7 2.86416 -0.00512 0.00000 -0.01649 -0.01649 2.84767 R8 2.24700 -0.02522 0.00000 -0.02276 -0.02276 2.22423 R9 2.75370 -0.01747 0.00000 -0.04645 -0.04645 2.70724 R10 1.84327 -0.01191 0.00000 -0.02265 -0.02265 1.82061 R11 1.83744 -0.01220 0.00000 -0.02294 -0.02294 1.81449 A1 1.95498 -0.00027 0.00000 -0.00257 -0.00257 1.95241 A2 1.88865 0.00026 0.00000 0.00271 0.00270 1.89136 A3 1.94035 0.00026 0.00000 0.00337 0.00337 1.94372 A4 1.83692 -0.00022 0.00000 -0.00212 -0.00212 1.83480 A5 1.88100 -0.00003 0.00000 -0.00098 -0.00099 1.88001 A6 1.96024 -0.00004 0.00000 -0.00082 -0.00082 1.95942 A7 1.92543 0.00021 0.00000 0.00077 0.00076 1.92619 A8 1.90343 0.00049 0.00000 0.00324 0.00323 1.90666 A9 2.00078 -0.00126 0.00000 -0.00713 -0.00713 1.99365 A10 1.85571 0.00018 0.00000 0.00601 0.00600 1.86170 A11 1.90250 0.00035 0.00000 -0.00052 -0.00053 1.90196 A12 1.86974 0.00013 0.00000 -0.00142 -0.00142 1.86832 A13 2.24628 -0.00074 0.00000 -0.00291 -0.00291 2.24337 A14 1.85662 -0.00181 0.00000 -0.00714 -0.00714 1.84948 A15 1.75248 -0.00083 0.00000 -0.00512 -0.00512 1.74736 A16 1.88848 -0.00144 0.00000 -0.00882 -0.00882 1.87967 D1 -2.90810 0.00033 0.00000 0.00320 0.00320 -2.90490 D2 1.34309 -0.00030 0.00000 -0.00640 -0.00641 1.33668 D3 -0.75272 0.00002 0.00000 -0.00221 -0.00220 -0.75493 D4 -0.85975 0.00037 0.00000 0.00385 0.00385 -0.85590 D5 -2.89175 -0.00025 0.00000 -0.00575 -0.00576 -2.89751 D6 1.29563 0.00006 0.00000 -0.00156 -0.00156 1.29407 D7 1.23537 0.00019 0.00000 0.00129 0.00129 1.23667 D8 -0.79662 -0.00043 0.00000 -0.00831 -0.00832 -0.80494 D9 -2.89243 -0.00012 0.00000 -0.00412 -0.00411 -2.89655 D10 -0.92843 -0.00009 0.00000 0.00753 0.00752 -0.92091 D11 -3.02127 0.00021 0.00000 0.01030 0.01030 -3.01097 D12 1.22001 0.00040 0.00000 0.01317 0.01317 1.23318 D13 1.02866 0.00011 0.00000 -0.00387 -0.00386 1.02479 D14 -3.10585 -0.00008 0.00000 -0.00559 -0.00559 -3.11144 D15 -1.09046 -0.00039 0.00000 -0.00921 -0.00921 -1.09967 D16 0.14728 0.00007 0.00000 -0.00133 -0.00133 0.14596 D17 2.31488 -0.00029 0.00000 -0.00591 -0.00590 2.30898 D18 -1.96713 0.00016 0.00000 0.00011 0.00011 -1.96702 D19 1.98195 -0.00084 0.00000 -0.10189 -0.10189 1.88006 Item Value Threshold Converged? Maximum Force 0.025220 0.000002 NO RMS Force 0.005757 0.000001 NO Maximum Displacement 0.147634 0.000006 NO RMS Displacement 0.036234 0.000004 NO Predicted change in Energy=-1.436138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110504 1.248066 0.797799 2 1 0 0.105103 1.011628 -0.269780 3 6 0 1.408311 1.911282 1.223528 4 1 0 1.491483 1.919160 2.310073 5 1 0 1.401394 2.953554 0.902793 6 6 0 2.646028 1.278315 0.641956 7 8 0 2.723745 0.444080 -0.184709 8 8 0 0.060849 0.038420 1.521097 9 8 0 -1.062841 -0.684189 1.003861 10 1 0 -0.607249 -1.375395 0.511048 11 8 0 -0.931853 2.104792 1.132061 12 1 0 -1.754086 1.673354 0.887613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093461 0.000000 3 C 1.518355 2.176625 0.000000 4 H 2.155097 3.066154 1.089751 0.000000 5 H 2.141521 2.612733 1.090528 1.748864 0.000000 6 C 2.540489 2.712690 1.506923 2.127503 2.103230 7 O 2.905296 2.680790 2.422020 3.149327 3.037883 8 O 1.410272 2.038709 2.326330 2.491261 3.267624 9 O 2.269980 2.421167 3.590447 3.874040 4.394979 10 H 2.734948 2.610559 3.920759 4.300611 4.788310 11 O 1.390043 2.058019 2.349932 2.700875 2.493391 12 H 1.914585 2.287799 3.189076 3.552117 3.405319 6 7 8 9 10 6 C 0.000000 7 O 1.177014 0.000000 8 O 2.998897 3.188315 0.000000 9 O 4.211663 4.126005 1.432612 0.000000 10 H 4.200372 3.858768 1.861566 0.963428 0.000000 11 O 3.704659 4.225546 2.325231 2.794997 3.550031 12 H 4.424637 4.765707 2.523549 2.459541 3.279010 11 12 11 O 0.000000 12 H 0.960188 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.365392 0.418927 -0.241868 2 1 0 -0.193119 -0.012243 -1.231853 3 6 0 0.916427 0.950839 0.374097 4 1 0 0.772062 1.152234 1.435303 5 1 0 1.171673 1.902634 -0.093009 6 6 0 2.106955 0.042566 0.205276 7 8 0 2.196992 -0.935446 -0.443374 8 8 0 -0.789927 -0.610567 0.623453 9 8 0 -1.896698 -1.243313 -0.030050 10 1 0 -1.486423 -2.075242 -0.290357 11 8 0 -1.275067 1.468484 -0.297895 12 1 0 -2.094530 1.125360 -0.662186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1977654 1.9273530 1.4560094 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6935762091 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6890585501 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.66D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001157 -0.000351 -0.003797 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -418.097362572 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001676426 0.001228298 0.004081700 2 1 0.000090375 0.000015750 -0.000598549 3 6 0.000605677 0.001240369 -0.000471366 4 1 -0.000120051 0.000071666 -0.000009251 5 1 0.000292740 0.000003793 0.000146025 6 6 0.000106251 -0.002316144 -0.002278285 7 8 0.000318140 0.001754663 0.001763537 8 8 -0.005444785 0.000048290 -0.003341600 9 8 0.005379198 -0.000414317 0.002017910 10 1 -0.002067702 -0.000794254 -0.000406651 11 8 -0.000405825 -0.001688765 -0.001109345 12 1 -0.000430444 0.000850652 0.000205875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005444785 RMS 0.001861307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005696609 RMS 0.001257325 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.44D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9188D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00558 0.00559 0.01398 0.01682 Eigenvalues --- 0.04461 0.05710 0.05727 0.06942 0.09045 Eigenvalues --- 0.11678 0.14009 0.15847 0.16175 0.17536 Eigenvalues --- 0.20490 0.21991 0.24111 0.25006 0.29902 Eigenvalues --- 0.31276 0.33908 0.34099 0.34433 0.36162 Eigenvalues --- 0.42647 0.45827 0.52437 0.53492 1.06888 RFO step: Lambda=-3.51885104D-04 EMin= 3.73426923D-03 Quartic linear search produced a step of 0.00972. Iteration 1 RMS(Cart)= 0.01344371 RMS(Int)= 0.00014718 Iteration 2 RMS(Cart)= 0.00018588 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06634 0.00058 -0.00008 0.00078 0.00071 2.06705 R2 2.86928 0.00112 -0.00021 0.00129 0.00108 2.87036 R3 2.66503 0.00018 -0.00022 -0.00228 -0.00250 2.66253 R4 2.62680 -0.00011 -0.00019 -0.00262 -0.00281 2.62399 R5 2.05933 -0.00002 -0.00011 -0.00138 -0.00149 2.05784 R6 2.06080 -0.00004 -0.00012 -0.00154 -0.00166 2.05914 R7 2.84767 0.00078 -0.00016 0.00060 0.00044 2.84812 R8 2.22423 -0.00246 -0.00022 -0.00497 -0.00519 2.21905 R9 2.70724 -0.00257 -0.00045 -0.01248 -0.01293 2.69431 R10 1.82061 -0.00020 -0.00022 -0.00309 -0.00331 1.81731 R11 1.81449 -0.00007 -0.00022 -0.00286 -0.00309 1.81141 A1 1.95241 -0.00073 -0.00002 -0.00673 -0.00674 1.94568 A2 1.89136 -0.00024 0.00003 -0.00344 -0.00340 1.88796 A3 1.94372 -0.00026 0.00003 -0.00460 -0.00456 1.93916 A4 1.83480 0.00089 -0.00002 0.00728 0.00723 1.84203 A5 1.88001 0.00076 -0.00001 0.00638 0.00634 1.88636 A6 1.95942 -0.00037 -0.00001 0.00170 0.00163 1.96105 A7 1.92619 -0.00014 0.00001 -0.00139 -0.00138 1.92481 A8 1.90666 0.00039 0.00003 0.00374 0.00377 1.91043 A9 1.99365 -0.00009 -0.00007 -0.00114 -0.00121 1.99244 A10 1.86170 -0.00012 0.00006 -0.00042 -0.00036 1.86135 A11 1.90196 0.00011 -0.00001 -0.00009 -0.00010 1.90186 A12 1.86832 -0.00015 -0.00001 -0.00063 -0.00064 1.86768 A13 2.24337 0.00107 -0.00003 0.00398 0.00395 2.24732 A14 1.84948 0.00570 -0.00007 0.02213 0.02206 1.87154 A15 1.74736 0.00408 -0.00005 0.02509 0.02504 1.77239 A16 1.87967 0.00175 -0.00009 0.00996 0.00987 1.88954 D1 -2.90490 -0.00006 0.00003 -0.00763 -0.00760 -2.91250 D2 1.33668 -0.00007 -0.00006 -0.00854 -0.00860 1.32808 D3 -0.75493 -0.00010 -0.00002 -0.00967 -0.00969 -0.76462 D4 -0.85590 -0.00020 0.00004 -0.01087 -0.01085 -0.86675 D5 -2.89751 -0.00021 -0.00006 -0.01178 -0.01186 -2.90936 D6 1.29407 -0.00024 -0.00002 -0.01291 -0.01295 1.28112 D7 1.23667 0.00021 0.00001 -0.00193 -0.00190 1.23477 D8 -0.80494 0.00021 -0.00008 -0.00284 -0.00290 -0.80784 D9 -2.89655 0.00018 -0.00004 -0.00397 -0.00399 -2.90054 D10 -0.92091 0.00006 0.00007 -0.00043 -0.00036 -0.92126 D11 -3.01097 0.00055 0.00010 0.00524 0.00535 -3.00562 D12 1.23318 -0.00070 0.00013 -0.00758 -0.00746 1.22572 D13 1.02479 -0.00015 -0.00004 -0.00548 -0.00552 1.01927 D14 -3.11144 -0.00072 -0.00005 -0.01250 -0.01256 -3.12400 D15 -1.09967 0.00062 -0.00009 0.00109 0.00100 -1.09866 D16 0.14596 0.00016 -0.00001 0.00138 0.00137 0.14732 D17 2.30898 0.00000 -0.00006 -0.00132 -0.00138 2.30760 D18 -1.96702 -0.00017 0.00000 -0.00218 -0.00218 -1.96920 D19 1.88006 0.00023 -0.00099 0.03181 0.03082 1.91087 Item Value Threshold Converged? Maximum Force 0.005697 0.000002 NO RMS Force 0.001257 0.000001 NO Maximum Displacement 0.059145 0.000006 NO RMS Displacement 0.013347 0.000004 NO Predicted change in Energy=-1.766592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110104 1.254845 0.800223 2 1 0 0.106044 1.028651 -0.269961 3 6 0 1.410534 1.915394 1.224139 4 1 0 1.494263 1.921851 2.309859 5 1 0 1.409381 2.957244 0.904938 6 6 0 2.645209 1.277067 0.641349 7 8 0 2.723069 0.444390 -0.182965 8 8 0 0.057370 0.037092 1.506927 9 8 0 -1.055344 -0.696950 1.001090 10 1 0 -0.616547 -1.406693 0.523027 11 8 0 -0.934725 2.105776 1.135389 12 1 0 -1.757970 1.684399 0.883325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093835 0.000000 3 C 1.518929 2.172634 0.000000 4 H 2.154017 3.062748 1.088963 0.000000 5 H 2.144119 2.607402 1.089652 1.747297 0.000000 6 C 2.540175 2.709161 1.507158 2.127051 2.102318 7 O 2.907074 2.682862 2.422094 3.147542 3.037062 8 O 1.408948 2.035409 2.332176 2.502334 3.273777 9 O 2.282131 2.437641 3.599256 3.882201 4.408769 10 H 2.772841 2.661178 3.954349 4.327527 4.826405 11 O 1.388556 2.053876 2.354647 2.704291 2.504583 12 H 1.918625 2.287929 3.195141 3.559269 3.413607 6 7 8 9 10 6 C 0.000000 7 O 1.174269 0.000000 8 O 2.997278 3.182386 0.000000 9 O 4.209542 4.120806 1.425770 0.000000 10 H 4.225591 3.883036 1.872629 0.961677 0.000000 11 O 3.707662 4.228204 2.324166 2.808533 3.579618 12 H 4.428595 4.770147 2.529418 2.485634 3.314741 11 12 11 O 0.000000 12 H 0.958555 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.364059 0.428158 -0.239409 2 1 0 -0.190111 0.005454 -1.233159 3 6 0 0.922301 0.952699 0.374824 4 1 0 0.779772 1.153169 1.435643 5 1 0 1.185447 1.902568 -0.089767 6 6 0 2.106059 0.035552 0.204286 7 8 0 2.192407 -0.940950 -0.442161 8 8 0 -0.792405 -0.610325 0.611007 9 8 0 -1.895684 -1.250185 -0.026311 10 1 0 -1.510992 -2.096126 -0.273733 11 8 0 -1.274017 1.475582 -0.293862 12 1 0 -2.092331 1.143508 -0.666577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1732522 1.9309739 1.4524753 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6326647277 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6281525292 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000575 -0.000168 0.000951 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -418.097489058 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804375 -0.000670059 -0.000804011 2 1 0.000060566 -0.000065011 -0.000790161 3 6 -0.000407971 -0.000328116 0.000368520 4 1 0.000162635 0.000090401 0.000585561 5 1 -0.000149040 0.000386314 -0.000171462 6 6 0.000232925 0.001238499 0.001256513 7 8 0.000382098 -0.001672592 -0.001642113 8 8 -0.000026683 -0.001087481 0.000582149 9 8 -0.000319875 0.002240260 0.001015389 10 1 0.001275589 -0.000668721 -0.000756853 11 8 0.000724541 0.000942193 0.000786990 12 1 -0.001130410 -0.000405687 -0.000430523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240260 RMS 0.000852305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364205 RMS 0.000679127 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-04 DEPred=-1.77D-04 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 6.5907D-01 1.7912D-01 Trust test= 7.16D-01 RLast= 5.97D-02 DXMaxT set to 3.92D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00559 0.00575 0.01396 0.01667 Eigenvalues --- 0.04476 0.05715 0.05738 0.06919 0.09066 Eigenvalues --- 0.11674 0.14043 0.15696 0.16704 0.18020 Eigenvalues --- 0.20559 0.22010 0.23785 0.26152 0.29740 Eigenvalues --- 0.31122 0.33973 0.34094 0.34657 0.37070 Eigenvalues --- 0.42735 0.45935 0.52593 0.55389 1.11952 RFO step: Lambda=-4.68520866D-05 EMin= 3.71719407D-03 Quartic linear search produced a step of -0.21960. Iteration 1 RMS(Cart)= 0.01495110 RMS(Int)= 0.00042623 Iteration 2 RMS(Cart)= 0.00038648 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 0.00079 -0.00016 0.00217 0.00202 2.06906 R2 2.87036 0.00018 -0.00024 0.00118 0.00094 2.87130 R3 2.66253 -0.00003 0.00055 -0.00057 -0.00002 2.66250 R4 2.62399 0.00072 0.00062 0.00057 0.00119 2.62518 R5 2.05784 0.00060 0.00033 0.00102 0.00135 2.05919 R6 2.05914 0.00042 0.00036 0.00057 0.00093 2.06008 R7 2.84812 0.00084 -0.00010 0.00253 0.00243 2.85055 R8 2.21905 0.00236 0.00114 0.00023 0.00137 2.22041 R9 2.69431 -0.00164 0.00284 -0.00718 -0.00434 2.68998 R10 1.81731 0.00145 0.00073 0.00137 0.00210 1.81940 R11 1.81141 0.00126 0.00068 0.00115 0.00183 1.81323 A1 1.94568 0.00009 0.00148 -0.00223 -0.00076 1.94492 A2 1.88796 0.00027 0.00075 0.00083 0.00157 1.88953 A3 1.93916 0.00004 0.00100 -0.00013 0.00087 1.94003 A4 1.84203 -0.00069 -0.00159 -0.00099 -0.00257 1.83946 A5 1.88636 -0.00006 -0.00139 0.00117 -0.00022 1.88614 A6 1.96105 0.00031 -0.00036 0.00126 0.00091 1.96196 A7 1.92481 0.00016 0.00030 0.00074 0.00104 1.92585 A8 1.91043 -0.00023 -0.00083 -0.00029 -0.00112 1.90930 A9 1.99244 0.00011 0.00027 0.00013 0.00040 1.99284 A10 1.86135 0.00000 0.00008 -0.00041 -0.00033 1.86101 A11 1.90186 -0.00013 0.00002 -0.00019 -0.00017 1.90169 A12 1.86768 0.00007 0.00014 -0.00004 0.00010 1.86779 A13 2.24732 0.00050 -0.00087 0.00298 0.00211 2.24943 A14 1.87154 -0.00187 -0.00485 0.00192 -0.00292 1.86862 A15 1.77239 -0.00125 -0.00550 0.00269 -0.00281 1.76959 A16 1.88954 0.00020 -0.00217 0.00452 0.00235 1.89189 D1 -2.91250 0.00000 0.00167 -0.00483 -0.00316 -2.91566 D2 1.32808 0.00004 0.00189 -0.00458 -0.00270 1.32539 D3 -0.76462 0.00004 0.00213 -0.00441 -0.00229 -0.76690 D4 -0.86675 -0.00003 0.00238 -0.00557 -0.00318 -0.86993 D5 -2.90936 0.00001 0.00260 -0.00532 -0.00271 -2.91208 D6 1.28112 0.00001 0.00284 -0.00515 -0.00230 1.27882 D7 1.23477 -0.00007 0.00042 -0.00403 -0.00362 1.23115 D8 -0.80784 -0.00003 0.00064 -0.00378 -0.00315 -0.81099 D9 -2.90054 -0.00003 0.00088 -0.00361 -0.00274 -2.90328 D10 -0.92126 -0.00009 0.00008 0.00384 0.00392 -0.91734 D11 -3.00562 0.00003 -0.00117 0.00656 0.00538 -3.00024 D12 1.22572 0.00036 0.00164 0.00509 0.00673 1.23245 D13 1.01927 0.00008 0.00121 -0.00457 -0.00336 1.01592 D14 -3.12400 0.00018 0.00276 -0.00666 -0.00390 -3.12790 D15 -1.09866 -0.00052 -0.00022 -0.00643 -0.00665 -1.10532 D16 0.14732 -0.00012 -0.00030 -0.00091 -0.00121 0.14612 D17 2.30760 0.00007 0.00030 0.00001 0.00031 2.30791 D18 -1.96920 0.00005 0.00048 -0.00059 -0.00011 -1.96932 D19 1.91087 -0.00046 -0.00677 -0.05442 -0.06119 1.84968 Item Value Threshold Converged? Maximum Force 0.002364 0.000002 NO RMS Force 0.000679 0.000001 NO Maximum Displacement 0.058116 0.000006 NO RMS Displacement 0.014964 0.000004 NO Predicted change in Energy=-3.441825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107063 1.251564 0.803863 2 1 0 0.101640 1.020462 -0.266358 3 6 0 1.408697 1.914424 1.222218 4 1 0 1.494170 1.929363 2.308434 5 1 0 1.406842 2.954337 0.895115 6 6 0 2.643841 1.271434 0.642229 7 8 0 2.723377 0.432086 -0.176169 8 8 0 0.059062 0.037899 1.517874 9 8 0 -1.048477 -0.700200 1.013053 10 1 0 -0.604259 -1.377266 0.492273 11 8 0 -0.937495 2.104283 1.137937 12 1 0 -1.763072 1.684678 0.886871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094902 0.000000 3 C 1.519426 2.173344 0.000000 4 H 2.155740 3.065093 1.089676 0.000000 5 H 2.144106 2.606231 1.090146 1.748048 0.000000 6 C 2.541999 2.711328 1.508445 2.128580 2.103873 7 O 2.911547 2.688461 2.425118 3.150562 3.040175 8 O 1.408936 2.037334 2.330295 2.502430 3.272607 9 O 2.277809 2.433175 3.594122 3.880421 4.404332 10 H 2.741133 2.612071 3.926835 4.316902 4.792660 11 O 1.389186 2.055849 2.355369 2.704377 2.505488 12 H 1.921428 2.290911 3.197712 3.562351 3.414741 6 7 8 9 10 6 C 0.000000 7 O 1.174992 0.000000 8 O 2.994903 3.181783 0.000000 9 O 4.202150 4.113782 1.423474 0.000000 10 H 4.193835 3.846262 1.869370 0.962787 0.000000 11 O 3.710166 4.233804 2.325386 2.809455 3.556558 12 H 4.433002 4.777789 2.535788 2.492832 3.297583 11 12 11 O 0.000000 12 H 0.959521 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369322 0.426783 -0.239926 2 1 0 -0.194363 0.003254 -1.234322 3 6 0 0.916271 0.957951 0.371439 4 1 0 0.774872 1.162745 1.432316 5 1 0 1.175011 1.907329 -0.097768 6 6 0 2.104368 0.043943 0.202855 7 8 0 2.195940 -0.935879 -0.439150 8 8 0 -0.788680 -0.611827 0.614783 9 8 0 -1.883771 -1.260686 -0.022425 10 1 0 -1.473924 -2.080768 -0.316450 11 8 0 -1.284355 1.470661 -0.293497 12 1 0 -2.102580 1.137226 -0.667675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1678253 1.9340101 1.4535966 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6572139550 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6526817920 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.71D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000412 -0.000108 -0.002449 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -418.097517810 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098058 0.000036683 -0.000090480 2 1 -0.000025319 0.000007681 -0.000134111 3 6 -0.000183303 0.000039713 0.000019577 4 1 0.000070805 -0.000025282 0.000079702 5 1 0.000036077 0.000109146 -0.000069298 6 6 0.000021413 0.000634992 0.000662549 7 8 -0.000025728 -0.000627311 -0.000632036 8 8 0.000006745 -0.000044406 0.000104391 9 8 -0.000290990 0.000320195 0.000205761 10 1 0.000230282 -0.000511774 -0.000232751 11 8 0.000361387 0.000288106 0.000273651 12 1 -0.000103311 -0.000227742 -0.000186954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662549 RMS 0.000275745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886859 RMS 0.000193651 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.88D-05 DEPred=-3.44D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 6.5907D-01 1.9129D-01 Trust test= 8.35D-01 RLast= 6.38D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00372 0.00559 0.00812 0.01349 0.01634 Eigenvalues --- 0.04472 0.05723 0.05745 0.06960 0.08941 Eigenvalues --- 0.11667 0.14019 0.16451 0.16691 0.18018 Eigenvalues --- 0.20576 0.21957 0.23825 0.26073 0.29758 Eigenvalues --- 0.31204 0.33840 0.34039 0.34217 0.37204 Eigenvalues --- 0.43038 0.46200 0.52086 0.53226 1.09144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.79341888D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85053 0.14947 Iteration 1 RMS(Cart)= 0.00578775 RMS(Int)= 0.00007189 Iteration 2 RMS(Cart)= 0.00006510 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06906 0.00013 -0.00030 0.00077 0.00047 2.06954 R2 2.87130 0.00001 -0.00014 0.00014 0.00000 2.87130 R3 2.66250 0.00024 0.00000 0.00041 0.00042 2.66292 R4 2.62518 -0.00014 -0.00018 0.00006 -0.00012 2.62506 R5 2.05919 0.00009 -0.00020 0.00054 0.00033 2.05952 R6 2.06008 0.00012 -0.00014 0.00052 0.00038 2.06046 R7 2.85055 -0.00002 -0.00036 0.00050 0.00014 2.85069 R8 2.22041 0.00089 -0.00020 0.00102 0.00082 2.22123 R9 2.68998 0.00016 0.00065 -0.00067 -0.00002 2.68996 R10 1.81940 0.00059 -0.00031 0.00142 0.00111 1.82051 R11 1.81323 0.00024 -0.00027 0.00081 0.00053 1.81377 A1 1.94492 0.00002 0.00011 0.00001 0.00012 1.94504 A2 1.88953 0.00003 -0.00024 0.00109 0.00085 1.89038 A3 1.94003 0.00004 -0.00013 0.00046 0.00033 1.94036 A4 1.83946 0.00003 0.00038 -0.00083 -0.00044 1.83902 A5 1.88614 -0.00013 0.00003 -0.00094 -0.00090 1.88524 A6 1.96196 0.00002 -0.00014 0.00013 -0.00001 1.96196 A7 1.92585 0.00008 -0.00016 0.00073 0.00058 1.92643 A8 1.90930 0.00005 0.00017 -0.00005 0.00012 1.90942 A9 1.99284 -0.00013 -0.00006 -0.00049 -0.00055 1.99229 A10 1.86101 -0.00001 0.00005 0.00029 0.00034 1.86135 A11 1.90169 0.00000 0.00003 -0.00032 -0.00029 1.90140 A12 1.86779 0.00001 -0.00002 -0.00013 -0.00015 1.86764 A13 2.24943 -0.00019 -0.00032 -0.00017 -0.00048 2.24895 A14 1.86862 0.00031 0.00044 -0.00033 0.00011 1.86873 A15 1.76959 0.00010 0.00042 -0.00085 -0.00043 1.76916 A16 1.89189 -0.00035 -0.00035 -0.00138 -0.00173 1.89016 D1 -2.91566 0.00001 0.00047 -0.00017 0.00031 -2.91535 D2 1.32539 -0.00006 0.00040 -0.00091 -0.00051 1.32488 D3 -0.76690 -0.00003 0.00034 -0.00038 -0.00004 -0.76694 D4 -0.86993 0.00007 0.00048 0.00065 0.00113 -0.86881 D5 -2.91208 -0.00001 0.00041 -0.00009 0.00031 -2.91177 D6 1.27882 0.00003 0.00034 0.00044 0.00078 1.27960 D7 1.23115 0.00004 0.00054 -0.00012 0.00042 1.23157 D8 -0.81099 -0.00003 0.00047 -0.00087 -0.00040 -0.81139 D9 -2.90328 0.00000 0.00041 -0.00033 0.00008 -2.90320 D10 -0.91734 0.00003 -0.00059 0.00347 0.00289 -0.91446 D11 -3.00024 -0.00001 -0.00080 0.00335 0.00255 -2.99769 D12 1.23245 0.00011 -0.00101 0.00491 0.00391 1.23636 D13 1.01592 0.00000 0.00050 -0.00217 -0.00167 1.01425 D14 -3.12790 -0.00004 0.00058 -0.00249 -0.00190 -3.12980 D15 -1.10532 -0.00007 0.00099 -0.00400 -0.00301 -1.10832 D16 0.14612 0.00000 0.00018 0.00062 0.00080 0.14691 D17 2.30791 0.00001 -0.00005 0.00098 0.00093 2.30884 D18 -1.96932 0.00001 0.00002 0.00109 0.00110 -1.96821 D19 1.84968 0.00022 0.00915 0.01430 0.02345 1.87313 Item Value Threshold Converged? Maximum Force 0.000887 0.000002 NO RMS Force 0.000194 0.000001 NO Maximum Displacement 0.022552 0.000006 NO RMS Displacement 0.005779 0.000004 NO Predicted change in Energy=-4.416939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106507 1.253295 0.802866 2 1 0 0.101212 1.024589 -0.268126 3 6 0 1.408467 1.914211 1.223283 4 1 0 1.494231 1.926567 2.309686 5 1 0 1.407847 2.954952 0.898140 6 6 0 2.642951 1.271038 0.641901 7 8 0 2.721037 0.433644 -0.179253 8 8 0 0.057331 0.038459 1.515241 9 8 0 -1.048292 -0.699800 1.006500 10 1 0 -0.601033 -1.389199 0.503728 11 8 0 -0.936670 2.106860 1.138827 12 1 0 -1.762198 1.688450 0.884549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095152 0.000000 3 C 1.519428 2.173624 0.000000 4 H 2.156289 3.065808 1.089853 0.000000 5 H 2.144341 2.606486 1.090348 1.748570 0.000000 6 C 2.541609 2.710963 1.508519 2.128563 2.103974 7 O 2.910696 2.687116 2.425289 3.150983 3.040105 8 O 1.409157 2.038327 2.330076 2.502154 3.272710 9 O 2.278071 2.433013 3.593844 3.880789 4.404721 10 H 2.751885 2.629693 3.932985 4.318092 4.802375 11 O 1.389122 2.056216 2.354551 2.704200 2.504785 12 H 1.920440 2.289469 3.196690 3.562590 3.413708 6 7 8 9 10 6 C 0.000000 7 O 1.175423 0.000000 8 O 2.994562 3.181636 0.000000 9 O 4.200287 4.110784 1.423463 0.000000 10 H 4.197545 3.850373 1.869441 0.963375 0.000000 11 O 3.709342 4.232707 2.325513 2.811994 3.569094 12 H 4.431529 4.775522 2.535928 2.495651 3.311382 11 12 11 O 0.000000 12 H 0.959803 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369182 0.427553 -0.240218 2 1 0 -0.193852 0.004548 -1.235046 3 6 0 0.916234 0.957767 0.372351 4 1 0 0.774903 1.161781 1.433568 5 1 0 1.176080 1.907309 -0.096381 6 6 0 2.103643 0.042795 0.203486 7 8 0 2.194319 -0.936487 -0.440256 8 8 0 -0.789654 -0.610839 0.614574 9 8 0 -1.882460 -1.261565 -0.024628 10 1 0 -1.476035 -2.091268 -0.297578 11 8 0 -1.282826 1.472590 -0.293233 12 1 0 -2.100301 1.139350 -0.669940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1611606 1.9358446 1.4540053 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6351711014 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6306431108 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.72D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000041 0.000168 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -418.097521725 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203207 -0.000011593 -0.000050950 2 1 -0.000059401 -0.000057660 0.000119825 3 6 0.000010194 0.000059785 -0.000007156 4 1 0.000006847 -0.000009759 -0.000041634 5 1 0.000029469 -0.000011586 -0.000007525 6 6 0.000037837 0.000097094 0.000107916 7 8 -0.000041971 -0.000066457 -0.000070694 8 8 0.000099144 0.000170474 0.000007084 9 8 -0.000112892 -0.000239987 -0.000100476 10 1 -0.000061335 0.000073494 0.000027538 11 8 -0.000115374 -0.000064193 0.000072462 12 1 0.000004274 0.000060387 -0.000056391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239987 RMS 0.000085700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249639 RMS 0.000059383 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.91D-06 DEPred=-4.42D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 6.5907D-01 7.4073D-02 Trust test= 8.86D-01 RLast= 2.47D-02 DXMaxT set to 3.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00371 0.00558 0.00924 0.01249 0.01583 Eigenvalues --- 0.04477 0.05680 0.05801 0.07028 0.09311 Eigenvalues --- 0.11624 0.14041 0.16339 0.16902 0.18085 Eigenvalues --- 0.20639 0.21974 0.24214 0.26005 0.29766 Eigenvalues --- 0.31276 0.33991 0.34104 0.34667 0.39345 Eigenvalues --- 0.43253 0.46438 0.52974 0.53664 1.05848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.29304991D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87345 0.11205 0.01450 Iteration 1 RMS(Cart)= 0.00109978 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06954 -0.00010 -0.00009 -0.00011 -0.00020 2.06933 R2 2.87130 0.00006 -0.00001 0.00019 0.00018 2.87148 R3 2.66292 -0.00004 -0.00005 0.00003 -0.00002 2.66290 R4 2.62506 0.00009 0.00000 0.00015 0.00015 2.62521 R5 2.05952 -0.00004 -0.00006 0.00001 -0.00006 2.05947 R6 2.06046 -0.00001 -0.00006 0.00009 0.00003 2.06049 R7 2.85069 -0.00003 -0.00005 -0.00002 -0.00007 2.85062 R8 2.22123 0.00009 -0.00012 0.00031 0.00019 2.22142 R9 2.68996 0.00025 0.00007 0.00051 0.00058 2.69054 R10 1.82051 -0.00010 -0.00017 0.00017 0.00000 1.82051 R11 1.81377 -0.00002 -0.00009 0.00014 0.00005 1.81382 A1 1.94504 0.00002 0.00000 0.00033 0.00033 1.94537 A2 1.89038 -0.00006 -0.00013 -0.00040 -0.00053 1.88985 A3 1.94036 -0.00001 -0.00005 -0.00006 -0.00011 1.94025 A4 1.83902 0.00007 0.00009 0.00024 0.00034 1.83936 A5 1.88524 0.00002 0.00012 0.00004 0.00016 1.88539 A6 1.96196 -0.00004 -0.00001 -0.00013 -0.00014 1.96182 A7 1.92643 0.00000 -0.00009 0.00018 0.00009 1.92652 A8 1.90942 0.00003 0.00000 0.00027 0.00027 1.90969 A9 1.99229 -0.00002 0.00006 -0.00025 -0.00018 1.99210 A10 1.86135 0.00000 -0.00004 0.00019 0.00015 1.86150 A11 1.90140 0.00000 0.00004 -0.00022 -0.00018 1.90122 A12 1.86764 -0.00001 0.00002 -0.00015 -0.00013 1.86751 A13 2.24895 -0.00011 0.00003 -0.00048 -0.00045 2.24850 A14 1.86873 0.00008 0.00003 0.00025 0.00028 1.86901 A15 1.76916 0.00004 0.00010 0.00001 0.00010 1.76926 A16 1.89016 0.00005 0.00018 -0.00017 0.00001 1.89017 D1 -2.91535 0.00002 0.00001 -0.00022 -0.00022 -2.91557 D2 1.32488 0.00000 0.00010 -0.00072 -0.00061 1.32426 D3 -0.76694 0.00001 0.00004 -0.00055 -0.00051 -0.76745 D4 -0.86881 0.00000 -0.00010 -0.00039 -0.00049 -0.86929 D5 -2.91177 -0.00002 0.00000 -0.00088 -0.00088 -2.91265 D6 1.27960 -0.00001 -0.00007 -0.00072 -0.00078 1.27882 D7 1.23157 0.00001 0.00000 -0.00039 -0.00039 1.23118 D8 -0.81139 -0.00001 0.00010 -0.00088 -0.00079 -0.81217 D9 -2.90320 -0.00001 0.00003 -0.00072 -0.00069 -2.90389 D10 -0.91446 0.00004 -0.00042 0.00119 0.00076 -0.91369 D11 -2.99769 0.00001 -0.00040 0.00087 0.00047 -2.99722 D12 1.23636 -0.00005 -0.00059 0.00074 0.00015 1.23650 D13 1.01425 -0.00009 0.00026 -0.00331 -0.00305 1.01120 D14 -3.12980 -0.00006 0.00030 -0.00290 -0.00260 -3.13240 D15 -1.10832 0.00002 0.00048 -0.00265 -0.00217 -1.11050 D16 0.14691 0.00001 -0.00008 0.00052 0.00043 0.14735 D17 2.30884 0.00000 -0.00012 0.00041 0.00029 2.30913 D18 -1.96821 -0.00001 -0.00014 0.00044 0.00031 -1.96791 D19 1.87313 -0.00004 -0.00208 -0.00160 -0.00368 1.86944 Item Value Threshold Converged? Maximum Force 0.000250 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.004141 0.000006 NO RMS Displacement 0.001099 0.000004 NO Predicted change in Energy=-4.980483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106521 1.253196 0.803479 2 1 0 0.100577 1.024003 -0.267295 3 6 0 1.408578 1.914544 1.223255 4 1 0 1.494693 1.927533 2.309594 5 1 0 1.408179 2.955052 0.897319 6 6 0 2.642838 1.270803 0.642118 7 8 0 2.720150 0.432942 -0.178778 8 8 0 0.057574 0.038335 1.515806 9 8 0 -1.047972 -0.700636 1.007072 10 1 0 -0.600565 -1.387914 0.501537 11 8 0 -0.936921 2.106484 1.139641 12 1 0 -1.762263 1.688725 0.883594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095044 0.000000 3 C 1.519522 2.173860 0.000000 4 H 2.156417 3.065988 1.089824 0.000000 5 H 2.144629 2.606741 1.090363 1.748657 0.000000 6 C 2.541506 2.711278 1.508483 2.128381 2.103854 7 O 2.910104 2.686885 2.425090 3.150800 3.039785 8 O 1.409146 2.037852 2.330441 2.502894 3.273209 9 O 2.278544 2.432603 3.594515 3.881879 4.405540 10 H 2.750745 2.626794 3.932398 4.318722 4.801359 11 O 1.389200 2.056122 2.354824 2.704359 2.505650 12 H 1.920536 2.288357 3.196967 3.563463 3.414012 6 7 8 9 10 6 C 0.000000 7 O 1.175525 0.000000 8 O 2.994311 3.180667 0.000000 9 O 4.200219 4.109743 1.423770 0.000000 10 H 4.196212 3.847790 1.869779 0.963374 0.000000 11 O 3.709523 4.232392 2.325460 2.812442 3.568071 12 H 4.431465 4.774689 2.536787 2.496899 3.310773 11 12 11 O 0.000000 12 H 0.959830 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369071 0.427756 -0.240040 2 1 0 -0.194497 0.004337 -1.234707 3 6 0 0.916672 0.958183 0.371888 4 1 0 0.775785 1.162828 1.433013 5 1 0 1.176951 1.907266 -0.097567 6 6 0 2.103638 0.042628 0.203395 7 8 0 2.193372 -0.936994 -0.440148 8 8 0 -0.789441 -0.610614 0.614812 9 8 0 -1.882336 -1.261987 -0.024260 10 1 0 -1.474860 -2.090225 -0.300079 11 8 0 -1.282973 1.472676 -0.292985 12 1 0 -2.099793 1.139753 -0.671455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1598576 1.9363674 1.4541072 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6275642148 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6230351116 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000050 0.000036 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522334 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042299 -0.000010498 -0.000026218 2 1 -0.000009775 -0.000003128 0.000037915 3 6 -0.000016358 0.000016085 -0.000000335 4 1 -0.000014491 0.000003700 -0.000020549 5 1 -0.000001933 -0.000023118 0.000002943 6 6 0.000016742 -0.000067524 -0.000066578 7 8 -0.000007206 0.000060842 0.000055390 8 8 0.000027813 0.000017430 0.000016818 9 8 0.000022329 -0.000053380 -0.000051709 10 1 -0.000026535 0.000056668 0.000044030 11 8 -0.000071537 -0.000058900 0.000034741 12 1 0.000038652 0.000061823 -0.000026449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071537 RMS 0.000037634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082212 RMS 0.000023858 Search for a local minimum. Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.09D-07 DEPred=-4.98D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.37D-03 DXMaxT set to 3.92D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00362 0.00548 0.00771 0.00970 0.01451 Eigenvalues --- 0.04488 0.05709 0.05832 0.07009 0.09605 Eigenvalues --- 0.11770 0.14020 0.16637 0.16756 0.18091 Eigenvalues --- 0.20809 0.21948 0.24216 0.25993 0.29878 Eigenvalues --- 0.31341 0.34047 0.34077 0.34375 0.41836 Eigenvalues --- 0.44040 0.46173 0.52804 0.54779 1.12188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.33784009D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33915 -0.30763 -0.02484 -0.00668 Iteration 1 RMS(Cart)= 0.00107628 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06933 -0.00004 -0.00004 -0.00010 -0.00014 2.06919 R2 2.87148 -0.00003 0.00007 -0.00013 -0.00007 2.87141 R3 2.66290 -0.00002 0.00001 -0.00006 -0.00005 2.66285 R4 2.62521 0.00003 0.00005 0.00007 0.00012 2.62533 R5 2.05947 -0.00002 0.00000 -0.00006 -0.00006 2.05941 R6 2.06049 -0.00002 0.00003 -0.00007 -0.00005 2.06044 R7 2.85062 0.00002 0.00000 0.00010 0.00010 2.85071 R8 2.22142 -0.00008 0.00010 -0.00007 0.00003 2.22145 R9 2.69054 0.00001 0.00017 -0.00011 0.00005 2.69059 R10 1.82051 -0.00008 0.00005 -0.00013 -0.00008 1.82043 R11 1.81382 -0.00005 0.00005 -0.00011 -0.00006 1.81375 A1 1.94537 0.00000 0.00011 -0.00010 0.00001 1.94538 A2 1.88985 0.00000 -0.00014 0.00002 -0.00012 1.88973 A3 1.94025 0.00000 -0.00002 -0.00002 -0.00005 1.94020 A4 1.83936 -0.00001 0.00008 -0.00004 0.00004 1.83940 A5 1.88539 0.00001 0.00002 0.00005 0.00008 1.88547 A6 1.96182 0.00000 -0.00004 0.00009 0.00005 1.96186 A7 1.92652 -0.00001 0.00006 -0.00004 0.00001 1.92653 A8 1.90969 0.00000 0.00009 0.00001 0.00010 1.90978 A9 1.99210 -0.00001 -0.00008 -0.00010 -0.00017 1.99193 A10 1.86150 0.00000 0.00006 0.00004 0.00010 1.86159 A11 1.90122 0.00001 -0.00007 0.00013 0.00005 1.90128 A12 1.86751 0.00000 -0.00005 -0.00002 -0.00007 1.86743 A13 2.24850 0.00000 -0.00015 -0.00003 -0.00018 2.24832 A14 1.86901 -0.00003 0.00008 -0.00002 0.00006 1.86907 A15 1.76926 -0.00002 0.00000 -0.00003 -0.00003 1.76923 A16 1.89017 0.00004 -0.00003 0.00029 0.00026 1.89043 D1 -2.91557 0.00000 -0.00008 -0.00028 -0.00037 -2.91594 D2 1.32426 0.00000 -0.00024 -0.00031 -0.00055 1.32371 D3 -0.76745 0.00000 -0.00019 -0.00022 -0.00041 -0.76787 D4 -0.86929 -0.00001 -0.00015 -0.00033 -0.00049 -0.86978 D5 -2.91265 0.00000 -0.00031 -0.00036 -0.00067 -2.91332 D6 1.27882 0.00000 -0.00026 -0.00027 -0.00053 1.27829 D7 1.23118 0.00000 -0.00014 -0.00023 -0.00037 1.23081 D8 -0.81217 0.00000 -0.00030 -0.00025 -0.00055 -0.81273 D9 -2.90389 0.00000 -0.00025 -0.00017 -0.00041 -2.90430 D10 -0.91369 0.00000 0.00038 0.00086 0.00123 -0.91246 D11 -2.99722 0.00001 0.00027 0.00099 0.00126 -2.99596 D12 1.23650 0.00000 0.00022 0.00090 0.00112 1.23762 D13 1.01120 -0.00003 -0.00111 -0.00276 -0.00387 1.00734 D14 -3.13240 -0.00003 -0.00097 -0.00287 -0.00383 -3.13624 D15 -1.11050 -0.00003 -0.00088 -0.00283 -0.00371 -1.11421 D16 0.14735 0.00000 0.00016 0.00047 0.00063 0.14798 D17 2.30913 0.00000 0.00013 0.00044 0.00057 2.30970 D18 -1.96791 0.00001 0.00014 0.00053 0.00067 -1.96724 D19 1.86944 0.00000 -0.00092 0.00105 0.00014 1.86958 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.003323 0.000006 NO RMS Displacement 0.001077 0.000004 NO Predicted change in Energy=-2.045935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106292 1.253270 0.804081 2 1 0 0.099919 1.024176 -0.266636 3 6 0 1.408503 1.914527 1.223396 4 1 0 1.494878 1.927767 2.309679 5 1 0 1.408346 2.954897 0.897100 6 6 0 2.642440 1.270249 0.642036 7 8 0 2.719064 0.432521 -0.179085 8 8 0 0.057603 0.038290 1.516172 9 8 0 -1.047160 -0.701344 1.006622 10 1 0 -0.598976 -1.388304 0.501426 11 8 0 -0.937112 2.106534 1.140693 12 1 0 -1.762408 1.690483 0.881858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094970 0.000000 3 C 1.519487 2.173778 0.000000 4 H 2.156372 3.065907 1.089792 0.000000 5 H 2.144652 2.606520 1.090339 1.748674 0.000000 6 C 2.541376 2.711208 1.508533 2.128441 2.103826 7 O 2.909781 2.686567 2.425050 3.150927 3.039497 8 O 1.409120 2.037686 2.330432 2.503105 3.273278 9 O 2.278594 2.431953 3.594448 3.882285 4.405633 10 H 2.750802 2.626487 3.931908 4.318602 4.800968 11 O 1.389266 2.056090 2.354914 2.704267 2.506039 12 H 1.920740 2.287196 3.197112 3.564392 3.413598 6 7 8 9 10 6 C 0.000000 7 O 1.175542 0.000000 8 O 2.993863 3.180045 0.000000 9 O 4.199196 4.108040 1.423798 0.000000 10 H 4.194574 3.845502 1.869752 0.963331 0.000000 11 O 3.709612 4.232229 2.325527 2.813231 3.568878 12 H 4.431342 4.774062 2.538610 2.499597 3.313191 11 12 11 O 0.000000 12 H 0.959795 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369267 0.427989 -0.239820 2 1 0 -0.194921 0.004506 -1.234417 3 6 0 0.916552 0.958589 0.371716 4 1 0 0.775822 1.163687 1.432742 5 1 0 1.177008 1.907353 -0.098229 6 6 0 2.103321 0.042666 0.203385 7 8 0 2.192695 -0.936924 -0.440288 8 8 0 -0.789286 -0.610420 0.615113 9 8 0 -1.881207 -1.263053 -0.024403 10 1 0 -1.472832 -2.091038 -0.299496 11 8 0 -1.283394 1.472803 -0.292697 12 1 0 -2.099178 1.140774 -0.674090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1575581 1.9372796 1.4543765 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6306349633 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6261050308 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.72D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000023 -0.000091 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522633 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028041 0.000002613 -0.000014973 2 1 -0.000001327 0.000002441 -0.000000733 3 6 -0.000000511 -0.000002655 0.000003539 4 1 -0.000008393 0.000008969 -0.000001516 5 1 -0.000006697 -0.000007898 0.000003296 6 6 -0.000004665 -0.000089863 -0.000091949 7 8 0.000005482 0.000083274 0.000079732 8 8 0.000018158 -0.000003920 0.000012858 9 8 0.000007699 -0.000004987 -0.000018125 10 1 -0.000001155 0.000025734 0.000024901 11 8 -0.000012914 -0.000045497 0.000014367 12 1 0.000032365 0.000031790 -0.000011397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091949 RMS 0.000032501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114365 RMS 0.000021335 Search for a local minimum. Step number 7 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.99D-07 DEPred=-2.05D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.17D-03 DXMaxT set to 3.92D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00333 0.00455 0.00588 0.00973 0.01435 Eigenvalues --- 0.04494 0.05752 0.05885 0.07109 0.09669 Eigenvalues --- 0.11812 0.14019 0.16639 0.16843 0.18148 Eigenvalues --- 0.20818 0.22038 0.24694 0.26702 0.29810 Eigenvalues --- 0.31592 0.34060 0.34107 0.34555 0.42271 Eigenvalues --- 0.43890 0.47004 0.52777 0.53591 1.15549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.31095105D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87126 -1.08358 0.20866 0.00108 0.00258 Iteration 1 RMS(Cart)= 0.00084578 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06919 0.00000 -0.00009 0.00004 -0.00005 2.06915 R2 2.87141 -0.00002 -0.00010 0.00006 -0.00004 2.87138 R3 2.66285 -0.00001 -0.00004 -0.00001 -0.00005 2.66280 R4 2.62533 -0.00002 0.00007 -0.00009 -0.00002 2.62531 R5 2.05941 0.00000 -0.00005 0.00003 -0.00001 2.05939 R6 2.06044 -0.00001 -0.00005 0.00002 -0.00003 2.06041 R7 2.85071 0.00001 0.00009 -0.00001 0.00008 2.85079 R8 2.22145 -0.00011 -0.00002 -0.00007 -0.00009 2.22136 R9 2.69059 -0.00002 -0.00007 0.00008 0.00001 2.69060 R10 1.82043 -0.00003 -0.00008 0.00001 -0.00007 1.82036 R11 1.81375 -0.00004 -0.00007 -0.00003 -0.00010 1.81365 A1 1.94538 0.00000 -0.00006 0.00013 0.00007 1.94545 A2 1.88973 0.00001 0.00000 0.00006 0.00006 1.88979 A3 1.94020 0.00000 -0.00002 0.00003 0.00001 1.94021 A4 1.83940 -0.00001 -0.00002 -0.00003 -0.00006 1.83934 A5 1.88547 -0.00001 0.00004 -0.00012 -0.00008 1.88539 A6 1.96186 0.00001 0.00007 -0.00007 -0.00001 1.96185 A7 1.92653 0.00000 -0.00001 0.00004 0.00003 1.92656 A8 1.90978 -0.00001 0.00003 -0.00003 0.00000 1.90978 A9 1.99193 0.00000 -0.00011 0.00005 -0.00006 1.99187 A10 1.86159 0.00000 0.00005 -0.00007 -0.00002 1.86158 A11 1.90128 0.00001 0.00009 0.00002 0.00010 1.90138 A12 1.86743 0.00000 -0.00004 -0.00001 -0.00005 1.86738 A13 2.24832 0.00003 -0.00007 0.00011 0.00004 2.24836 A14 1.86907 -0.00003 0.00000 0.00001 0.00001 1.86907 A15 1.76923 -0.00003 -0.00004 -0.00014 -0.00018 1.76905 A16 1.89043 0.00001 0.00022 -0.00005 0.00017 1.89061 D1 -2.91594 -0.00001 -0.00027 -0.00014 -0.00041 -2.91634 D2 1.32371 0.00000 -0.00034 -0.00006 -0.00040 1.32331 D3 -0.76787 0.00000 -0.00025 -0.00005 -0.00029 -0.76816 D4 -0.86978 0.00000 -0.00032 -0.00002 -0.00033 -0.87011 D5 -2.91332 0.00001 -0.00039 0.00006 -0.00032 -2.91364 D6 1.27829 0.00000 -0.00029 0.00007 -0.00022 1.27807 D7 1.23081 -0.00001 -0.00023 -0.00018 -0.00041 1.23040 D8 -0.81273 0.00000 -0.00030 -0.00010 -0.00040 -0.81313 D9 -2.90430 0.00000 -0.00021 -0.00009 -0.00030 -2.90460 D10 -0.91246 0.00000 0.00089 -0.00024 0.00065 -0.91181 D11 -2.99596 0.00000 0.00098 -0.00040 0.00057 -2.99539 D12 1.23762 0.00001 0.00091 -0.00021 0.00071 1.23833 D13 1.00734 -0.00001 -0.00271 -0.00068 -0.00339 1.00395 D14 -3.13624 -0.00001 -0.00277 -0.00058 -0.00335 -3.13959 D15 -1.11421 -0.00003 -0.00274 -0.00073 -0.00347 -1.11768 D16 0.14798 0.00000 0.00046 0.00008 0.00054 0.14852 D17 2.30970 0.00000 0.00043 0.00018 0.00061 2.31031 D18 -1.96724 0.00000 0.00051 0.00010 0.00061 -1.96662 D19 1.86958 0.00001 0.00097 0.00013 0.00110 1.87068 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.003096 0.000006 NO RMS Displacement 0.000846 0.000004 NO Predicted change in Energy=-9.077848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106118 1.253257 0.804401 2 1 0 0.099381 1.024449 -0.266350 3 6 0 1.408426 1.914394 1.223539 4 1 0 1.494937 1.927704 2.309802 5 1 0 1.408338 2.954732 0.897191 6 6 0 2.642209 1.269966 0.641911 7 8 0 2.718637 0.432636 -0.179566 8 8 0 0.057661 0.038158 1.516252 9 8 0 -1.046754 -0.701751 1.006330 10 1 0 -0.598080 -1.388991 0.502021 11 8 0 -0.937120 2.106479 1.141590 12 1 0 -1.762364 1.692033 0.880219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094945 0.000000 3 C 1.519468 2.173791 0.000000 4 H 2.156370 3.065943 1.089784 0.000000 5 H 2.144622 2.606374 1.090324 1.748645 0.000000 6 C 2.541346 2.711307 1.508575 2.128547 2.103816 7 O 2.909788 2.686685 2.425070 3.151130 3.039285 8 O 1.409094 2.037689 2.330344 2.503171 3.273220 9 O 2.278584 2.431688 3.594343 3.882430 4.405593 10 H 2.751145 2.627078 3.931794 4.318478 4.801020 11 O 1.389255 2.056068 2.354825 2.703994 2.506081 12 H 1.920806 2.286128 3.197064 3.565005 3.412924 6 7 8 9 10 6 C 0.000000 7 O 1.175494 0.000000 8 O 2.993612 3.179969 0.000000 9 O 4.198680 4.107475 1.423804 0.000000 10 H 4.193935 3.844931 1.869603 0.963293 0.000000 11 O 3.709586 4.232229 2.325491 2.813622 3.569636 12 H 4.431161 4.773740 2.540143 2.501639 3.315312 11 12 11 O 0.000000 12 H 0.959743 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369421 0.428073 -0.239757 2 1 0 -0.195212 0.004700 -1.234398 3 6 0 0.916397 0.958704 0.371705 4 1 0 0.775664 1.164075 1.432670 5 1 0 1.176945 1.907324 -0.098444 6 6 0 2.103112 0.042625 0.203466 7 8 0 2.192578 -0.936756 -0.440425 8 8 0 -0.789257 -0.610360 0.615193 9 8 0 -1.880700 -1.263574 -0.024558 10 1 0 -1.472017 -2.091778 -0.298402 11 8 0 -1.283559 1.472875 -0.292389 12 1 0 -2.098400 1.141795 -0.676480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1564985 1.9376360 1.4544740 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6326015881 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6280713074 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.72D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 -0.000048 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522745 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033186 0.000015952 0.000010936 2 1 0.000005307 -0.000001601 -0.000006966 3 6 0.000018088 -0.000014818 -0.000006374 4 1 -0.000003957 0.000002458 -0.000000074 5 1 -0.000003894 0.000001161 -0.000001625 6 6 -0.000009511 -0.000015338 -0.000019599 7 8 0.000004488 0.000020512 0.000020961 8 8 0.000015198 -0.000010208 0.000006769 9 8 0.000000972 0.000010150 -0.000000514 10 1 0.000001716 -0.000001823 0.000002617 11 8 0.000006335 -0.000010108 -0.000005137 12 1 -0.000001557 0.000003664 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033186 RMS 0.000011127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028640 RMS 0.000006928 Search for a local minimum. Step number 8 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.12D-07 DEPred=-9.08D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.28D-03 DXMaxT set to 3.92D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00323 0.00454 0.00580 0.00972 0.01423 Eigenvalues --- 0.04489 0.05754 0.05866 0.07127 0.09626 Eigenvalues --- 0.11794 0.14023 0.16693 0.16848 0.18120 Eigenvalues --- 0.20810 0.22252 0.24672 0.26590 0.29965 Eigenvalues --- 0.31812 0.34057 0.34111 0.34995 0.41560 Eigenvalues --- 0.43503 0.46955 0.52809 0.53162 1.08017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09429 -0.07751 -0.07524 0.05139 0.00707 Iteration 1 RMS(Cart)= 0.00010825 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06915 0.00001 0.00000 0.00001 0.00001 2.06916 R2 2.87138 0.00000 -0.00001 0.00002 0.00001 2.87139 R3 2.66280 0.00000 -0.00001 0.00001 0.00000 2.66280 R4 2.62531 -0.00001 -0.00001 -0.00001 -0.00002 2.62529 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R6 2.06041 0.00000 -0.00001 0.00001 0.00000 2.06042 R7 2.85079 -0.00001 0.00001 -0.00004 -0.00003 2.85077 R8 2.22136 -0.00003 -0.00002 0.00000 -0.00003 2.22133 R9 2.69060 -0.00001 -0.00003 0.00004 0.00000 2.69060 R10 1.82036 0.00000 -0.00002 0.00001 0.00000 1.82036 R11 1.81365 0.00000 -0.00002 0.00001 -0.00001 1.81364 A1 1.94545 0.00000 -0.00001 -0.00002 -0.00003 1.94542 A2 1.88979 0.00000 0.00003 -0.00004 -0.00001 1.88978 A3 1.94021 0.00000 0.00000 0.00001 0.00002 1.94023 A4 1.83934 -0.00001 -0.00002 -0.00002 -0.00004 1.83930 A5 1.88539 0.00000 -0.00001 0.00002 0.00001 1.88541 A6 1.96185 0.00001 0.00001 0.00004 0.00005 1.96190 A7 1.92656 -0.00001 -0.00001 -0.00002 -0.00003 1.92653 A8 1.90978 -0.00001 -0.00002 -0.00002 -0.00004 1.90974 A9 1.99187 0.00001 0.00001 0.00006 0.00007 1.99193 A10 1.86158 0.00000 -0.00001 0.00000 -0.00001 1.86156 A11 1.90138 0.00000 0.00002 -0.00001 0.00002 1.90140 A12 1.86738 0.00000 0.00000 -0.00001 -0.00001 1.86738 A13 2.24836 0.00001 0.00003 0.00002 0.00005 2.24841 A14 1.86907 -0.00002 -0.00002 -0.00005 -0.00007 1.86900 A15 1.76905 0.00000 -0.00002 0.00001 -0.00001 1.76904 A16 1.89061 0.00001 0.00003 0.00002 0.00005 1.89066 D1 -2.91634 0.00000 -0.00003 -0.00004 -0.00008 -2.91642 D2 1.32331 0.00000 -0.00001 -0.00001 -0.00002 1.32329 D3 -0.76816 0.00000 0.00000 -0.00003 -0.00003 -0.76819 D4 -0.87011 -0.00001 -0.00002 -0.00011 -0.00013 -0.87024 D5 -2.91364 0.00000 0.00001 -0.00008 -0.00007 -2.91371 D6 1.27807 0.00000 0.00001 -0.00009 -0.00008 1.27799 D7 1.23040 0.00000 -0.00003 -0.00007 -0.00009 1.23031 D8 -0.81313 0.00000 0.00000 -0.00003 -0.00003 -0.81316 D9 -2.90460 0.00000 0.00000 -0.00005 -0.00004 -2.90465 D10 -0.91181 -0.00001 0.00002 -0.00018 -0.00017 -0.91197 D11 -2.99539 0.00000 0.00003 -0.00013 -0.00010 -2.99549 D12 1.23833 0.00000 0.00005 -0.00017 -0.00012 1.23821 D13 1.00395 0.00000 -0.00019 -0.00011 -0.00030 1.00365 D14 -3.13959 0.00000 -0.00021 -0.00011 -0.00032 -3.13991 D15 -1.11768 -0.00001 -0.00024 -0.00010 -0.00034 -1.11802 D16 0.14852 0.00000 0.00003 -0.00005 -0.00002 0.14850 D17 2.31031 0.00000 0.00004 -0.00004 0.00000 2.31031 D18 -1.96662 0.00000 0.00004 -0.00005 -0.00001 -1.96663 D19 1.87068 0.00000 0.00016 0.00023 0.00038 1.87106 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-4.687607D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106101 1.253246 0.804410 2 1 0 0.099349 1.024507 -0.266362 3 6 0 1.408430 1.914361 1.223529 4 1 0 1.494923 1.927669 2.309793 5 1 0 1.408301 2.954707 0.897202 6 6 0 2.642236 1.270010 0.641899 7 8 0 2.718763 0.432709 -0.179575 8 8 0 0.057760 0.038091 1.516175 9 8 0 -1.046771 -0.701698 1.006322 10 1 0 -0.598197 -1.389110 0.502164 11 8 0 -0.937128 2.106423 1.141694 12 1 0 -1.762380 1.692151 0.880089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094952 0.000000 3 C 1.519472 2.173778 0.000000 4 H 2.156351 3.065926 1.089783 0.000000 5 H 2.144599 2.606321 1.090325 1.748635 0.000000 6 C 2.541391 2.711363 1.508562 2.128547 2.103801 7 O 2.909898 2.686836 2.425070 3.151133 3.039282 8 O 1.409095 2.037691 2.330310 2.503152 3.273185 9 O 2.278527 2.431686 3.594295 3.882371 4.405517 10 H 2.751260 2.627308 3.931901 4.318529 4.801128 11 O 1.389244 2.056076 2.354831 2.703937 2.506072 12 H 1.920830 2.286074 3.197087 3.565044 3.412852 6 7 8 9 10 6 C 0.000000 7 O 1.175479 0.000000 8 O 2.993577 3.179973 0.000000 9 O 4.198715 4.107611 1.423806 0.000000 10 H 4.194145 3.845258 1.869598 0.963291 0.000000 11 O 3.709613 4.232329 2.325518 2.813519 3.569681 12 H 4.431205 4.773858 2.540360 2.501708 3.315467 11 12 11 O 0.000000 12 H 0.959739 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369470 0.428065 -0.239761 2 1 0 -0.195254 0.004751 -1.234434 3 6 0 0.916364 0.958683 0.371689 4 1 0 0.775608 1.164062 1.432648 5 1 0 1.176863 1.907319 -0.098459 6 6 0 2.103123 0.042682 0.203452 7 8 0 2.192696 -0.936690 -0.440410 8 8 0 -0.789181 -0.610452 0.615150 9 8 0 -1.880722 -1.263532 -0.024577 10 1 0 -1.472191 -2.091859 -0.298267 11 8 0 -1.283634 1.472834 -0.292303 12 1 0 -2.098400 1.141871 -0.676647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1566955 1.9375668 1.4544436 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6324685484 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6279383235 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000001 -0.000011 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012155 0.000009325 0.000001922 2 1 0.000001492 -0.000001050 -0.000003011 3 6 0.000007553 -0.000003299 -0.000004011 4 1 -0.000000816 0.000002176 0.000000885 5 1 -0.000001430 0.000001818 -0.000001076 6 6 -0.000007136 0.000002357 0.000000864 7 8 0.000003168 0.000000408 0.000000156 8 8 0.000000465 -0.000003654 0.000002052 9 8 -0.000000958 0.000001349 0.000003453 10 1 0.000002378 -0.000001558 0.000001167 11 8 0.000008323 -0.000006628 -0.000001451 12 1 -0.000000885 -0.000001245 -0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012155 RMS 0.000003998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010482 RMS 0.000002311 Search for a local minimum. Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.25D-09 DEPred=-4.69D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.64D-04 DXMaxT set to 3.92D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00330 0.00440 0.00591 0.00942 0.01282 Eigenvalues --- 0.04481 0.05585 0.05859 0.07305 0.09433 Eigenvalues --- 0.11749 0.14024 0.16731 0.17046 0.18123 Eigenvalues --- 0.20558 0.20919 0.24460 0.25595 0.29871 Eigenvalues --- 0.31779 0.34045 0.34082 0.34612 0.40575 Eigenvalues --- 0.44182 0.47724 0.53075 0.53842 1.09401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20922 -0.12283 -0.19480 0.13171 -0.02330 Iteration 1 RMS(Cart)= 0.00007700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06916 0.00000 0.00001 0.00000 0.00001 2.06917 R2 2.87139 0.00000 0.00001 0.00000 0.00001 2.87140 R3 2.66280 0.00000 0.00000 0.00001 0.00001 2.66281 R4 2.62529 -0.00001 -0.00002 -0.00001 -0.00003 2.62526 R5 2.05939 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85077 0.00000 -0.00001 -0.00001 -0.00002 2.85075 R8 2.22133 0.00000 -0.00001 0.00001 0.00000 2.22133 R9 2.69060 0.00000 0.00001 -0.00001 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81364 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94542 0.00000 0.00001 -0.00002 -0.00001 1.94541 A2 1.88978 0.00000 0.00000 0.00001 0.00001 1.88979 A3 1.94023 0.00000 0.00001 0.00001 0.00001 1.94024 A4 1.83930 0.00000 -0.00001 0.00000 -0.00001 1.83929 A5 1.88541 0.00000 -0.00001 0.00000 0.00000 1.88540 A6 1.96190 0.00000 0.00000 0.00000 0.00000 1.96190 A7 1.92653 0.00000 0.00000 -0.00001 -0.00001 1.92652 A8 1.90974 0.00000 -0.00001 0.00000 -0.00001 1.90973 A9 1.99193 0.00000 0.00002 0.00001 0.00003 1.99197 A10 1.86156 0.00000 -0.00001 0.00000 -0.00001 1.86155 A11 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24841 0.00001 0.00002 0.00001 0.00004 2.24844 A14 1.86900 0.00000 -0.00001 0.00001 -0.00001 1.86900 A15 1.76904 0.00000 -0.00001 0.00000 -0.00001 1.76903 A16 1.89066 0.00000 0.00000 0.00001 0.00000 1.89067 D1 -2.91642 0.00000 -0.00002 0.00002 0.00000 -2.91642 D2 1.32329 0.00000 0.00001 0.00003 0.00003 1.32332 D3 -0.76819 0.00000 0.00000 0.00002 0.00002 -0.76817 D4 -0.87024 0.00000 -0.00001 0.00002 0.00000 -0.87024 D5 -2.91371 0.00000 0.00001 0.00003 0.00004 -2.91368 D6 1.27799 0.00000 0.00000 0.00002 0.00002 1.27801 D7 1.23031 0.00000 -0.00002 0.00002 -0.00001 1.23030 D8 -0.81316 0.00000 0.00000 0.00003 0.00003 -0.81314 D9 -2.90465 0.00000 -0.00001 0.00002 0.00001 -2.90463 D10 -0.91197 0.00000 -0.00009 -0.00003 -0.00013 -0.91210 D11 -2.99549 0.00000 -0.00010 -0.00002 -0.00012 -2.99561 D12 1.23821 0.00000 -0.00008 -0.00002 -0.00010 1.23811 D13 1.00365 0.00000 -0.00001 -0.00002 -0.00003 1.00362 D14 -3.13991 0.00000 0.00000 -0.00004 -0.00004 -3.13994 D15 -1.11802 0.00000 -0.00002 -0.00003 -0.00005 -1.11807 D16 0.14850 0.00000 -0.00002 0.00004 0.00003 0.14852 D17 2.31031 0.00000 0.00000 0.00004 0.00004 2.31034 D18 -1.96663 0.00000 -0.00001 0.00004 0.00002 -1.96661 D19 1.87106 0.00000 0.00007 -0.00004 0.00004 1.87110 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-7.290996D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106110 1.253223 0.804392 2 1 0 0.099372 1.024499 -0.266389 3 6 0 1.408438 1.914344 1.223525 4 1 0 1.494913 1.927632 2.309792 5 1 0 1.408277 2.954703 0.897233 6 6 0 2.642268 1.270063 0.641898 7 8 0 2.718881 0.432810 -0.179614 8 8 0 0.057780 0.038059 1.516153 9 8 0 -1.046839 -0.701666 1.006397 10 1 0 -0.598341 -1.389113 0.502217 11 8 0 -0.937110 2.106382 1.141688 12 1 0 -1.762361 1.692130 0.880048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094958 0.000000 3 C 1.519478 2.173780 0.000000 4 H 2.156347 3.065925 1.089785 0.000000 5 H 2.144596 2.606326 1.090327 1.748629 0.000000 6 C 2.541414 2.711384 1.508550 2.128541 2.103792 7 O 2.909970 2.686904 2.425078 3.151148 3.039281 8 O 1.409101 2.037707 2.330312 2.503138 3.273181 9 O 2.278527 2.431754 3.594306 3.882338 4.405512 10 H 2.751272 2.627371 3.931955 4.318546 4.801175 11 O 1.389228 2.056076 2.354819 2.703915 2.506042 12 H 1.920819 2.286067 3.197081 3.565034 3.412819 6 7 8 9 10 6 C 0.000000 7 O 1.175477 0.000000 8 O 2.993616 3.180081 0.000000 9 O 4.198819 4.107834 1.423807 0.000000 10 H 4.194314 3.845550 1.869594 0.963292 0.000000 11 O 3.709604 4.232370 2.325508 2.813445 3.569618 12 H 4.431209 4.773920 2.540373 2.501639 3.315382 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369465 0.428045 -0.239774 2 1 0 -0.195228 0.004749 -1.234457 3 6 0 0.916372 0.958630 0.371712 4 1 0 0.775587 1.163984 1.432674 5 1 0 1.176866 1.907290 -0.098396 6 6 0 2.103145 0.042666 0.203476 7 8 0 2.192801 -0.936673 -0.440419 8 8 0 -0.789204 -0.610484 0.615120 9 8 0 -1.880845 -1.263434 -0.024567 10 1 0 -1.472407 -2.091795 -0.298297 11 8 0 -1.283599 1.472820 -0.292298 12 1 0 -2.098356 1.141896 -0.676693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569118 1.9374501 1.4544049 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6314811049 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6269509314 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000004 0.000008 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002199 0.000003973 -0.000000887 2 1 0.000000067 -0.000001698 0.000000057 3 6 0.000002059 -0.000001433 -0.000000993 4 1 -0.000000205 0.000001701 -0.000000408 5 1 -0.000000741 0.000000471 -0.000001461 6 6 -0.000002121 0.000005094 0.000002336 7 8 0.000000298 -0.000002596 -0.000001852 8 8 0.000000118 -0.000001132 0.000001336 9 8 0.000001380 -0.000000253 0.000001650 10 1 0.000000703 -0.000001135 0.000001439 11 8 0.000001111 -0.000001899 -0.000000938 12 1 -0.000000470 -0.000001092 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005094 RMS 0.000001688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003486 RMS 0.000000779 Search for a local minimum. Step number 10 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 3.73D-10 DEPred=-7.29D-10 R=-5.11D-01 Trust test=-5.11D-01 RLast= 2.43D-04 DXMaxT set to 1.96D-01 ITU= -1 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00323 0.00460 0.00578 0.00954 0.01213 Eigenvalues --- 0.04455 0.05466 0.05953 0.07376 0.09509 Eigenvalues --- 0.11792 0.14050 0.16851 0.16878 0.18106 Eigenvalues --- 0.19463 0.20946 0.24470 0.25831 0.29656 Eigenvalues --- 0.31485 0.34070 0.34134 0.34654 0.40148 Eigenvalues --- 0.44011 0.47184 0.52820 0.53232 1.11634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07896 -0.03888 -0.05768 0.02264 -0.00504 Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R2 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R3 2.66281 0.00000 0.00000 0.00000 0.00001 2.66282 R4 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85075 0.00000 0.00000 -0.00001 -0.00001 2.85073 R8 2.22133 0.00000 0.00000 0.00000 0.00000 2.22133 R9 2.69060 0.00000 0.00000 0.00000 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94541 0.00000 0.00000 0.00000 0.00000 1.94541 A2 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A3 1.94024 0.00000 0.00000 0.00000 0.00001 1.94025 A4 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A5 1.88540 0.00000 0.00000 0.00000 0.00000 1.88541 A6 1.96190 0.00000 0.00000 0.00000 0.00000 1.96190 A7 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A8 1.90973 0.00000 0.00000 0.00000 -0.00001 1.90973 A9 1.99197 0.00000 0.00001 0.00000 0.00001 1.99197 A10 1.86155 0.00000 0.00000 0.00000 0.00000 1.86154 A11 1.90140 0.00000 0.00000 0.00000 0.00000 1.90141 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24844 0.00000 0.00000 0.00000 0.00000 2.24845 A14 1.86900 0.00000 0.00000 0.00000 0.00000 1.86899 A15 1.76903 0.00000 0.00000 0.00000 0.00001 1.76904 A16 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 D1 -2.91642 0.00000 0.00000 0.00000 0.00000 -2.91642 D2 1.32332 0.00000 0.00001 0.00000 0.00001 1.32333 D3 -0.76817 0.00000 0.00000 0.00001 0.00001 -0.76816 D4 -0.87024 0.00000 0.00000 -0.00001 -0.00001 -0.87024 D5 -2.91368 0.00000 0.00000 0.00000 0.00000 -2.91368 D6 1.27801 0.00000 0.00000 0.00000 0.00000 1.27802 D7 1.23030 0.00000 0.00000 -0.00001 -0.00001 1.23030 D8 -0.81314 0.00000 0.00001 -0.00001 0.00000 -0.81314 D9 -2.90463 0.00000 0.00000 0.00000 0.00000 -2.90463 D10 -0.91210 0.00000 -0.00002 0.00000 -0.00002 -0.91212 D11 -2.99561 0.00000 -0.00002 0.00000 -0.00002 -2.99562 D12 1.23811 0.00000 -0.00002 0.00000 -0.00002 1.23809 D13 1.00362 0.00000 0.00003 -0.00002 0.00001 1.00363 D14 -3.13994 0.00000 0.00002 -0.00001 0.00001 -3.13993 D15 -1.11807 0.00000 0.00002 -0.00001 0.00001 -1.11805 D16 0.14852 0.00000 0.00000 -0.00006 -0.00006 0.14846 D17 2.31034 0.00000 0.00000 -0.00005 -0.00005 2.31029 D18 -1.96661 0.00000 -0.00001 -0.00005 -0.00005 -1.96667 D19 1.87110 0.00000 0.00000 -0.00001 -0.00001 1.87109 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.268369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106111 1.253224 0.804387 2 1 0 0.099376 1.024499 -0.266395 3 6 0 1.408441 1.914346 1.223521 4 1 0 1.494917 1.927635 2.309789 5 1 0 1.408271 2.954706 0.897232 6 6 0 2.642270 1.270082 0.641890 7 8 0 2.718892 0.432797 -0.179591 8 8 0 0.057789 0.038054 1.516145 9 8 0 -1.046844 -0.701659 1.006406 10 1 0 -0.598366 -1.389104 0.502205 11 8 0 -0.937109 2.106373 1.141690 12 1 0 -1.762360 1.692113 0.880060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094959 0.000000 3 C 1.519479 2.173782 0.000000 4 H 2.156350 3.065928 1.089786 0.000000 5 H 2.144593 2.606325 1.090328 1.748628 0.000000 6 C 2.541415 2.711384 1.508544 2.128540 2.103785 7 O 2.909972 2.686915 2.425076 3.151138 3.039293 8 O 1.409103 2.037707 2.330313 2.503143 3.273181 9 O 2.278527 2.431761 3.594307 3.882338 4.405509 10 H 2.751273 2.627369 3.931965 4.318559 4.801179 11 O 1.389224 2.056077 2.354819 2.703915 2.506040 12 H 1.920816 2.286072 3.197081 3.565032 3.412819 6 7 8 9 10 6 C 0.000000 7 O 1.175478 0.000000 8 O 2.993619 3.180065 0.000000 9 O 4.198833 4.107840 1.423806 0.000000 10 H 4.194342 3.845565 1.869597 0.963293 0.000000 11 O 3.709600 4.232373 2.325506 2.813429 3.569600 12 H 4.431207 4.773924 2.540365 2.501613 3.315351 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369464 0.428046 -0.239778 2 1 0 -0.195228 0.004752 -1.234463 3 6 0 0.916376 0.958629 0.371707 4 1 0 0.775596 1.163981 1.432671 5 1 0 1.176862 1.907292 -0.098399 6 6 0 2.103151 0.042679 0.203459 7 8 0 2.192800 -0.936685 -0.440403 8 8 0 -0.789196 -0.610491 0.615113 9 8 0 -1.880856 -1.263422 -0.024563 10 1 0 -1.472433 -2.091782 -0.298320 11 8 0 -1.283600 1.472815 -0.292289 12 1 0 -2.098362 1.141887 -0.676672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569430 1.9374481 1.4544029 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6316047382 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6270745703 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000186 0.000000991 -0.000000413 2 1 -0.000000148 -0.000001184 0.000000380 3 6 0.000000004 0.000001048 -0.000001977 4 1 0.000000014 0.000001271 -0.000000864 5 1 -0.000000997 0.000000743 -0.000001127 6 6 -0.000000501 0.000000754 0.000002203 7 8 0.000000150 -0.000000142 -0.000001301 8 8 0.000000016 -0.000000459 0.000000869 9 8 0.000000867 -0.000000726 0.000001394 10 1 0.000001063 -0.000000626 0.000001833 11 8 -0.000000383 -0.000000717 -0.000000758 12 1 -0.000000271 -0.000000952 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001357 RMS 0.000000357 Search for a local minimum. Step number 11 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 3.54D-11 DEPred=-7.27D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 1.09D-04 DXMaxT set to 9.80D-02 ITU= -1 -1 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00328 0.00469 0.00895 0.00975 0.01315 Eigenvalues --- 0.04958 0.05197 0.05886 0.07423 0.09523 Eigenvalues --- 0.11784 0.14022 0.16176 0.16893 0.17866 Eigenvalues --- 0.18623 0.21251 0.24125 0.26128 0.28748 Eigenvalues --- 0.30463 0.34098 0.34122 0.34830 0.39308 Eigenvalues --- 0.43347 0.46347 0.52730 0.53265 1.04665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.56254 0.53527 -0.10756 0.00464 0.00511 Iteration 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R2 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R3 2.66282 0.00000 0.00000 0.00000 0.00000 2.66282 R4 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85073 0.00000 0.00000 -0.00001 0.00000 2.85073 R8 2.22133 0.00000 0.00000 0.00000 0.00000 2.22133 R9 2.69060 0.00000 0.00000 0.00000 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94541 0.00000 0.00000 0.00000 0.00000 1.94541 A2 1.88979 0.00000 0.00000 -0.00001 0.00000 1.88979 A3 1.94025 0.00000 0.00000 0.00000 0.00000 1.94025 A4 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A5 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A6 1.96190 0.00000 0.00000 0.00000 0.00000 1.96190 A7 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A8 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A9 1.99197 0.00000 0.00000 0.00000 0.00000 1.99197 A10 1.86154 0.00000 0.00000 0.00000 0.00000 1.86154 A11 1.90141 0.00000 0.00000 0.00000 0.00000 1.90140 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24845 0.00000 0.00000 0.00000 0.00000 2.24845 A14 1.86899 0.00000 0.00000 0.00000 0.00000 1.86899 A15 1.76904 0.00000 0.00000 0.00000 0.00000 1.76904 A16 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 D1 -2.91642 0.00000 0.00000 0.00001 0.00001 -2.91641 D2 1.32333 0.00000 0.00000 0.00001 0.00001 1.32334 D3 -0.76816 0.00000 0.00000 0.00001 0.00001 -0.76815 D4 -0.87024 0.00000 0.00001 0.00000 0.00001 -0.87024 D5 -2.91368 0.00000 0.00001 0.00000 0.00001 -2.91367 D6 1.27802 0.00000 0.00000 0.00000 0.00000 1.27802 D7 1.23030 0.00000 0.00001 0.00000 0.00001 1.23030 D8 -0.81314 0.00000 0.00001 0.00000 0.00001 -0.81313 D9 -2.90463 0.00000 0.00000 0.00000 0.00000 -2.90463 D10 -0.91212 0.00000 0.00000 0.00000 0.00000 -0.91212 D11 -2.99562 0.00000 0.00000 0.00001 0.00000 -2.99562 D12 1.23809 0.00000 0.00000 0.00000 0.00000 1.23809 D13 1.00363 0.00000 0.00001 -0.00001 0.00000 1.00363 D14 -3.13993 0.00000 0.00001 -0.00001 0.00000 -3.13993 D15 -1.11805 0.00000 0.00001 -0.00001 0.00000 -1.11805 D16 0.14846 0.00000 0.00003 0.00001 0.00004 0.14850 D17 2.31029 0.00000 0.00002 0.00001 0.00003 2.31033 D18 -1.96667 0.00000 0.00002 0.00001 0.00003 -1.96663 D19 1.87109 0.00000 0.00000 0.00000 0.00000 1.87109 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.899056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106112 1.253224 0.804387 2 1 0 0.099380 1.024492 -0.266394 3 6 0 1.408442 1.914343 1.223523 4 1 0 1.494917 1.927629 2.309792 5 1 0 1.408274 2.954705 0.897238 6 6 0 2.642270 1.270078 0.641896 7 8 0 2.718893 0.432815 -0.179609 8 8 0 0.057785 0.038056 1.516150 9 8 0 -1.046847 -0.701658 1.006409 10 1 0 -0.598368 -1.389106 0.502214 11 8 0 -0.937108 2.106374 1.141682 12 1 0 -1.762359 1.692113 0.880052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094959 0.000000 3 C 1.519479 2.173782 0.000000 4 H 2.156350 3.065927 1.089786 0.000000 5 H 2.144595 2.606332 1.090328 1.748628 0.000000 6 C 2.541414 2.711382 1.508542 2.128537 2.103786 7 O 2.909973 2.686906 2.425075 3.151143 3.039285 8 O 1.409105 2.037707 2.330313 2.503138 3.273181 9 O 2.278528 2.431760 3.594307 3.882334 4.405511 10 H 2.751274 2.627369 3.931965 4.318554 4.801183 11 O 1.389223 2.056077 2.354820 2.703919 2.506040 12 H 1.920816 2.286073 3.197083 3.565034 3.412822 6 7 8 9 10 6 C 0.000000 7 O 1.175479 0.000000 8 O 2.993620 3.180083 0.000000 9 O 4.198832 4.107854 1.423806 0.000000 10 H 4.194342 3.845581 1.869597 0.963293 0.000000 11 O 3.709599 4.232370 2.325506 2.813429 3.569601 12 H 4.431206 4.773922 2.540364 2.501612 3.315351 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369462 0.428045 -0.239777 2 1 0 -0.195223 0.004744 -1.234458 3 6 0 0.916378 0.958622 0.371714 4 1 0 0.775593 1.163971 1.432678 5 1 0 1.176869 1.907287 -0.098386 6 6 0 2.103148 0.042669 0.203472 7 8 0 2.192806 -0.936678 -0.440416 8 8 0 -0.789204 -0.610488 0.615116 9 8 0 -1.880862 -1.263417 -0.024563 10 1 0 -1.472442 -2.091780 -0.298314 11 8 0 -1.283593 1.472817 -0.292298 12 1 0 -2.098355 1.141890 -0.676682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569477 1.9374398 1.4544027 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6315148949 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6269847312 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000236 0.000000308 -0.000000461 2 1 -0.000000161 -0.000000937 0.000000313 3 6 -0.000000570 0.000000417 -0.000000426 4 1 -0.000000328 0.000001488 -0.000000654 5 1 -0.000000687 0.000000464 -0.000001371 6 6 -0.000000077 0.000001789 -0.000001371 7 8 0.000000154 -0.000000521 0.000000837 8 8 0.000000295 -0.000000340 0.000000768 9 8 0.000000763 -0.000000850 0.000001333 10 1 0.000001028 -0.000000437 0.000001910 11 8 -0.000000565 -0.000000440 -0.000000627 12 1 -0.000000089 -0.000000940 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000219 Search for a local minimum. Step number 12 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 9.74D-11 DEPred=-3.90D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00314 0.00477 0.00912 0.01083 0.02121 Eigenvalues --- 0.04080 0.05616 0.05873 0.07606 0.09421 Eigenvalues --- 0.11743 0.13649 0.15310 0.17075 0.17737 Eigenvalues --- 0.18432 0.21686 0.23562 0.26029 0.26848 Eigenvalues --- 0.30076 0.34028 0.34164 0.34596 0.38734 Eigenvalues --- 0.43018 0.46658 0.53091 0.53682 1.00896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.58929 0.53327 -0.12799 -0.01094 0.01636 Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R2 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R3 2.66282 0.00000 0.00000 0.00000 0.00000 2.66282 R4 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85073 0.00000 0.00000 0.00000 0.00000 2.85073 R8 2.22133 0.00000 0.00000 0.00000 0.00000 2.22133 R9 2.69060 0.00000 0.00000 0.00000 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94541 0.00000 0.00000 0.00000 0.00000 1.94541 A2 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A3 1.94025 0.00000 0.00000 0.00000 0.00000 1.94025 A4 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A5 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A6 1.96190 0.00000 0.00000 0.00000 0.00000 1.96190 A7 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A8 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A9 1.99197 0.00000 0.00000 0.00000 0.00000 1.99197 A10 1.86154 0.00000 0.00000 0.00000 0.00000 1.86154 A11 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24845 0.00000 0.00000 0.00000 0.00000 2.24845 A14 1.86899 0.00000 0.00000 0.00000 0.00000 1.86900 A15 1.76904 0.00000 0.00000 0.00000 0.00000 1.76904 A16 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 D1 -2.91641 0.00000 0.00000 0.00000 0.00000 -2.91641 D2 1.32334 0.00000 0.00000 0.00000 0.00000 1.32334 D3 -0.76815 0.00000 0.00000 -0.00001 -0.00001 -0.76816 D4 -0.87024 0.00000 0.00000 0.00000 -0.00001 -0.87024 D5 -2.91367 0.00000 0.00000 0.00000 -0.00001 -2.91367 D6 1.27802 0.00000 0.00000 -0.00001 -0.00001 1.27801 D7 1.23030 0.00000 0.00000 0.00000 0.00000 1.23030 D8 -0.81313 0.00000 0.00000 0.00000 0.00000 -0.81313 D9 -2.90463 0.00000 0.00000 -0.00001 -0.00001 -2.90463 D10 -0.91212 0.00000 0.00000 0.00000 0.00000 -0.91212 D11 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D12 1.23809 0.00000 0.00000 0.00000 0.00000 1.23809 D13 1.00363 0.00000 0.00001 0.00000 0.00000 1.00363 D14 -3.13993 0.00000 0.00001 0.00000 0.00000 -3.13992 D15 -1.11805 0.00000 0.00001 0.00000 0.00000 -1.11805 D16 0.14850 0.00000 -0.00002 0.00000 -0.00002 0.14848 D17 2.31033 0.00000 -0.00002 0.00000 -0.00002 2.31030 D18 -1.96663 0.00000 -0.00002 0.00000 -0.00002 -1.96666 D19 1.87109 0.00000 -0.00001 0.00000 -0.00001 1.87108 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.104526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106111 1.253227 0.804387 2 1 0 0.099376 1.024496 -0.266393 3 6 0 1.408441 1.914347 1.223520 4 1 0 1.494918 1.927635 2.309788 5 1 0 1.408274 2.954708 0.897233 6 6 0 2.642267 1.270077 0.641895 7 8 0 2.718888 0.432796 -0.179593 8 8 0 0.057787 0.038056 1.516148 9 8 0 -1.046842 -0.701661 1.006407 10 1 0 -0.598360 -1.389100 0.502201 11 8 0 -0.937110 2.106374 1.141687 12 1 0 -1.762360 1.692111 0.880061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094958 0.000000 3 C 1.519479 2.173782 0.000000 4 H 2.156350 3.065927 1.089786 0.000000 5 H 2.144595 2.606331 1.090328 1.748627 0.000000 6 C 2.541413 2.711383 1.508542 2.128535 2.103787 7 O 2.909971 2.686910 2.425075 3.151137 3.039293 8 O 1.409106 2.037706 2.330315 2.503142 3.273184 9 O 2.278530 2.431759 3.594308 3.882338 4.405514 10 H 2.751270 2.627360 3.931961 4.318555 4.801177 11 O 1.389223 2.056077 2.354821 2.703917 2.506043 12 H 1.920815 2.286072 3.197083 3.565032 3.412825 6 7 8 9 10 6 C 0.000000 7 O 1.175479 0.000000 8 O 2.993616 3.180065 0.000000 9 O 4.198827 4.107836 1.423805 0.000000 10 H 4.194331 3.845554 1.869596 0.963293 0.000000 11 O 3.709599 4.232371 2.325507 2.813432 3.569598 12 H 4.431206 4.773922 2.540362 2.501614 3.315348 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369464 0.428049 -0.239778 2 1 0 -0.195229 0.004750 -1.234461 3 6 0 0.916378 0.958630 0.371707 4 1 0 0.775597 1.163980 1.432671 5 1 0 1.176865 1.907294 -0.098396 6 6 0 2.103147 0.042676 0.203463 7 8 0 2.192797 -0.936684 -0.440407 8 8 0 -0.789197 -0.610490 0.615114 9 8 0 -1.880853 -1.263424 -0.024562 10 1 0 -1.472425 -2.091780 -0.298325 11 8 0 -1.283599 1.472816 -0.292292 12 1 0 -2.098363 1.141885 -0.676670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569351 1.9374506 1.4544043 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6316111635 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6270809940 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000258 -0.000000381 -0.000000351 2 1 -0.000000139 -0.000000896 0.000000119 3 6 -0.000000696 0.000000933 -0.000000732 4 1 -0.000000301 0.000001438 -0.000000734 5 1 -0.000000808 0.000000235 -0.000001312 6 6 0.000000007 -0.000000044 -0.000000244 7 8 0.000000213 0.000000924 0.000000103 8 8 0.000000512 0.000000298 0.000001024 9 8 0.000000833 -0.000000512 0.000001173 10 1 0.000000926 -0.000000741 0.000001879 11 8 -0.000000530 -0.000000359 -0.000000633 12 1 -0.000000274 -0.000000896 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000158 Search for a local minimum. Step number 13 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -8.86D-11 DEPred=-2.10D-11 R= 4.21D+00 Trust test= 4.21D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00308 0.00496 0.00957 0.01204 0.03061 Eigenvalues --- 0.04725 0.05982 0.06059 0.08140 0.09284 Eigenvalues --- 0.11709 0.14610 0.16137 0.17069 0.17899 Eigenvalues --- 0.18558 0.22015 0.23395 0.26144 0.26857 Eigenvalues --- 0.30044 0.33727 0.34402 0.34419 0.37964 Eigenvalues --- 0.42617 0.46928 0.52880 0.53215 1.03462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.49121 0.44330 0.11245 -0.05542 0.00847 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R2 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R3 2.66282 0.00000 0.00000 0.00000 0.00000 2.66282 R4 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85073 0.00000 0.00000 0.00000 0.00000 2.85073 R8 2.22133 0.00000 0.00000 0.00000 0.00000 2.22133 R9 2.69060 0.00000 0.00000 0.00000 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94541 0.00000 0.00000 0.00000 0.00000 1.94541 A2 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A3 1.94025 0.00000 0.00000 0.00000 0.00000 1.94025 A4 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A5 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A6 1.96190 0.00000 0.00000 0.00000 0.00000 1.96189 A7 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A8 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A9 1.99197 0.00000 0.00000 0.00000 0.00000 1.99197 A10 1.86154 0.00000 0.00000 0.00000 0.00000 1.86154 A11 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24845 0.00000 0.00000 0.00000 0.00000 2.24845 A14 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A15 1.76904 0.00000 0.00000 0.00000 0.00000 1.76904 A16 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 D1 -2.91641 0.00000 0.00000 0.00001 0.00001 -2.91641 D2 1.32334 0.00000 0.00000 0.00001 0.00001 1.32335 D3 -0.76816 0.00000 0.00000 0.00000 0.00001 -0.76815 D4 -0.87024 0.00000 0.00000 0.00001 0.00001 -0.87023 D5 -2.91367 0.00000 0.00000 0.00001 0.00001 -2.91367 D6 1.27801 0.00000 0.00000 0.00000 0.00001 1.27802 D7 1.23030 0.00000 0.00000 0.00001 0.00001 1.23031 D8 -0.81313 0.00000 0.00000 0.00001 0.00001 -0.81313 D9 -2.90463 0.00000 0.00000 0.00000 0.00001 -2.90462 D10 -0.91212 0.00000 0.00000 0.00000 0.00000 -0.91212 D11 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D12 1.23809 0.00000 0.00000 0.00000 0.00000 1.23809 D13 1.00363 0.00000 0.00000 0.00000 0.00000 1.00362 D14 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13993 D15 -1.11805 0.00000 0.00000 0.00000 0.00000 -1.11805 D16 0.14848 0.00000 0.00001 0.00000 0.00000 0.14848 D17 2.31030 0.00000 0.00001 0.00000 0.00000 2.31031 D18 -1.96666 0.00000 0.00001 0.00000 0.00000 -1.96665 D19 1.87108 0.00000 0.00001 0.00000 0.00001 1.87109 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.983511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106111 1.253225 0.804387 2 1 0 0.099378 1.024493 -0.266392 3 6 0 1.408442 1.914345 1.223522 4 1 0 1.494919 1.927629 2.309790 5 1 0 1.408273 2.954708 0.897240 6 6 0 2.642268 1.270080 0.641892 7 8 0 2.718889 0.432805 -0.179602 8 8 0 0.057784 0.038056 1.516150 9 8 0 -1.046845 -0.701660 1.006408 10 1 0 -0.598363 -1.389104 0.502209 11 8 0 -0.937109 2.106375 1.141683 12 1 0 -1.762359 1.692113 0.880054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094958 0.000000 3 C 1.519479 2.173782 0.000000 4 H 2.156350 3.065926 1.089786 0.000000 5 H 2.144595 2.606334 1.090328 1.748627 0.000000 6 C 2.541413 2.711380 1.508542 2.128536 2.103786 7 O 2.909971 2.686906 2.425075 3.151138 3.039291 8 O 1.409106 2.037706 2.330315 2.503139 3.273183 9 O 2.278529 2.431759 3.594308 3.882335 4.405513 10 H 2.751272 2.627363 3.931962 4.318552 4.801180 11 O 1.389223 2.056076 2.354820 2.703920 2.506040 12 H 1.920815 2.286071 3.197082 3.565035 3.412822 6 7 8 9 10 6 C 0.000000 7 O 1.175479 0.000000 8 O 2.993621 3.180076 0.000000 9 O 4.198832 4.107845 1.423806 0.000000 10 H 4.194337 3.845566 1.869596 0.963292 0.000000 11 O 3.709598 4.232369 2.325507 2.813432 3.569600 12 H 4.431205 4.773920 2.540363 2.501614 3.315351 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369462 0.428047 -0.239777 2 1 0 -0.195225 0.004746 -1.234458 3 6 0 0.916378 0.958625 0.371712 4 1 0 0.775596 1.163971 1.432677 5 1 0 1.176867 1.907291 -0.098386 6 6 0 2.103149 0.042672 0.203466 7 8 0 2.192801 -0.936683 -0.440412 8 8 0 -0.789203 -0.610488 0.615116 9 8 0 -1.880859 -1.263420 -0.024563 10 1 0 -1.472434 -2.091779 -0.298318 11 8 0 -1.283594 1.472817 -0.292296 12 1 0 -2.098356 1.141890 -0.676679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569393 1.9374449 1.4544033 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6315395019 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6270093358 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000184 -0.000000629 -0.000000266 2 1 -0.000000134 -0.000000877 0.000000038 3 6 -0.000000701 0.000000794 -0.000000518 4 1 -0.000000277 0.000001415 -0.000000903 5 1 -0.000000849 0.000000288 -0.000001359 6 6 0.000000022 0.000000674 -0.000000778 7 8 0.000000131 0.000000276 0.000000679 8 8 0.000000669 0.000000577 0.000000940 9 8 0.000000985 -0.000000467 0.000001285 10 1 0.000000856 -0.000000785 0.000001711 11 8 -0.000000476 -0.000000343 -0.000000589 12 1 -0.000000410 -0.000000923 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001711 RMS 0.000000753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000152 Search for a local minimum. Step number 14 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 7.66D-11 DEPred=-7.98D-12 R=-9.60D+00 Trust test=-9.60D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00326 0.00514 0.00920 0.01167 0.04464 Eigenvalues --- 0.04811 0.05713 0.06271 0.08334 0.09476 Eigenvalues --- 0.11699 0.14758 0.16019 0.17167 0.18348 Eigenvalues --- 0.19948 0.22025 0.24197 0.26297 0.29239 Eigenvalues --- 0.29554 0.33317 0.34381 0.34698 0.39467 Eigenvalues --- 0.46440 0.49597 0.52756 0.54576 1.03751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.45897 0.28456 0.15308 0.09210 0.01129 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R2 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R3 2.66282 0.00000 0.00000 0.00000 0.00000 2.66282 R4 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85073 0.00000 0.00000 0.00000 0.00000 2.85073 R8 2.22133 0.00000 0.00000 0.00000 0.00000 2.22133 R9 2.69060 0.00000 0.00000 0.00000 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94541 0.00000 0.00000 0.00000 0.00000 1.94541 A2 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A3 1.94025 0.00000 0.00000 0.00000 0.00000 1.94025 A4 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A5 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A6 1.96189 0.00000 0.00000 0.00000 0.00000 1.96189 A7 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A8 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A9 1.99197 0.00000 0.00000 0.00000 0.00000 1.99197 A10 1.86154 0.00000 0.00000 0.00000 0.00000 1.86154 A11 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24845 0.00000 0.00000 0.00000 0.00000 2.24845 A14 1.86900 0.00000 0.00000 0.00000 0.00000 1.86899 A15 1.76904 0.00000 0.00000 0.00000 0.00000 1.76904 A16 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 D1 -2.91641 0.00000 0.00000 0.00000 0.00000 -2.91641 D2 1.32335 0.00000 0.00000 0.00000 0.00000 1.32335 D3 -0.76815 0.00000 0.00000 0.00000 0.00000 -0.76815 D4 -0.87023 0.00000 0.00000 0.00000 0.00000 -0.87023 D5 -2.91367 0.00000 0.00000 0.00000 0.00000 -2.91367 D6 1.27802 0.00000 0.00000 0.00000 0.00000 1.27802 D7 1.23031 0.00000 0.00000 0.00000 0.00000 1.23031 D8 -0.81313 0.00000 0.00000 0.00000 0.00000 -0.81313 D9 -2.90462 0.00000 0.00000 0.00000 0.00000 -2.90463 D10 -0.91212 0.00000 0.00000 0.00000 0.00000 -0.91212 D11 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D12 1.23809 0.00000 0.00000 0.00000 0.00000 1.23809 D13 1.00362 0.00000 0.00000 0.00000 0.00000 1.00363 D14 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D15 -1.11805 0.00000 0.00000 0.00000 0.00000 -1.11805 D16 0.14848 0.00000 0.00000 0.00000 0.00000 0.14848 D17 2.31031 0.00000 0.00000 0.00000 0.00000 2.31031 D18 -1.96665 0.00000 0.00000 0.00000 0.00000 -1.96665 D19 1.87109 0.00000 0.00000 0.00000 0.00000 1.87109 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.761547D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5195 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4091 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3892 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0903 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5085 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1755 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4238 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9633 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9597 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.4636 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.2767 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.1679 -DE/DX = 0.0 ! ! A4 A(3,1,8) 105.3834 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.0259 -DE/DX = 0.0 ! ! A6 A(8,1,11) 112.4083 -DE/DX = 0.0 ! ! A7 A(1,3,4) 110.3813 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.4193 -DE/DX = 0.0 ! ! A9 A(1,3,6) 114.1317 -DE/DX = 0.0 ! ! A10 A(4,3,5) 106.6585 -DE/DX = 0.0 ! ! A11 A(4,3,6) 108.9424 -DE/DX = 0.0 ! ! A12 A(5,3,6) 106.9929 -DE/DX = 0.0 ! ! A13 A(3,6,7) 128.8264 -DE/DX = 0.0 ! ! A14 A(1,8,9) 107.0856 -DE/DX = 0.0 ! ! A15 A(8,9,10) 101.3584 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.3272 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -167.0978 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 75.8221 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -44.0118 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) -49.8607 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -166.9408 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 73.2253 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 70.4913 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -46.5887 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -166.4227 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -52.2605 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -171.6364 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) 70.9372 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 57.5035 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -179.9046 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) -64.0596 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 8.5074 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) 132.3709 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) -112.6809 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 107.2055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106111 1.253225 0.804387 2 1 0 0.099378 1.024493 -0.266392 3 6 0 1.408442 1.914345 1.223522 4 1 0 1.494919 1.927629 2.309790 5 1 0 1.408273 2.954708 0.897240 6 6 0 2.642268 1.270080 0.641892 7 8 0 2.718889 0.432805 -0.179602 8 8 0 0.057784 0.038056 1.516150 9 8 0 -1.046845 -0.701660 1.006408 10 1 0 -0.598363 -1.389104 0.502209 11 8 0 -0.937109 2.106375 1.141683 12 1 0 -1.762359 1.692113 0.880054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094958 0.000000 3 C 1.519479 2.173782 0.000000 4 H 2.156350 3.065926 1.089786 0.000000 5 H 2.144595 2.606334 1.090328 1.748627 0.000000 6 C 2.541413 2.711380 1.508542 2.128536 2.103786 7 O 2.909971 2.686906 2.425075 3.151138 3.039291 8 O 1.409106 2.037706 2.330315 2.503139 3.273183 9 O 2.278529 2.431759 3.594308 3.882335 4.405513 10 H 2.751272 2.627363 3.931962 4.318552 4.801180 11 O 1.389223 2.056076 2.354820 2.703920 2.506040 12 H 1.920815 2.286071 3.197082 3.565035 3.412822 6 7 8 9 10 6 C 0.000000 7 O 1.175479 0.000000 8 O 2.993621 3.180076 0.000000 9 O 4.198832 4.107845 1.423806 0.000000 10 H 4.194337 3.845566 1.869596 0.963292 0.000000 11 O 3.709598 4.232369 2.325507 2.813432 3.569600 12 H 4.431205 4.773920 2.540363 2.501614 3.315351 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369462 0.428047 -0.239777 2 1 0 -0.195225 0.004746 -1.234458 3 6 0 0.916378 0.958625 0.371712 4 1 0 0.775596 1.163971 1.432677 5 1 0 1.176867 1.907291 -0.098386 6 6 0 2.103149 0.042672 0.203466 7 8 0 2.192801 -0.936683 -0.440412 8 8 0 -0.789203 -0.610488 0.615116 9 8 0 -1.880859 -1.263420 -0.024563 10 1 0 -1.472434 -2.091779 -0.298318 11 8 0 -1.283594 1.472817 -0.292296 12 1 0 -2.098356 1.141890 -0.676679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569393 1.9374449 1.4544033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.33416 -19.33146 -19.30616 -19.27933 -10.41199 Alpha occ. eigenvalues -- -10.39203 -10.33231 -1.26641 -1.20964 -1.16253 Alpha occ. eigenvalues -- -1.03449 -0.89903 -0.75972 -0.67538 -0.65803 Alpha occ. eigenvalues -- -0.63001 -0.61378 -0.57198 -0.55872 -0.55034 Alpha occ. eigenvalues -- -0.52152 -0.50298 -0.48790 -0.46755 -0.42314 Alpha occ. eigenvalues -- -0.39879 -0.38820 -0.28903 Alpha virt. eigenvalues -- 0.02829 0.03608 0.03906 0.04286 0.04638 Alpha virt. eigenvalues -- 0.06013 0.07429 0.08532 0.09780 0.10540 Alpha virt. eigenvalues -- 0.10673 0.11006 0.11962 0.12736 0.12957 Alpha virt. eigenvalues -- 0.13593 0.14174 0.14681 0.16755 0.17165 Alpha virt. eigenvalues -- 0.17693 0.19182 0.19512 0.20040 0.20770 Alpha virt. eigenvalues -- 0.21664 0.22961 0.23216 0.24017 0.24502 Alpha virt. eigenvalues -- 0.25069 0.25614 0.26042 0.26899 0.27680 Alpha virt. eigenvalues -- 0.29292 0.29946 0.30887 0.31869 0.32544 Alpha virt. eigenvalues -- 0.33143 0.33510 0.33842 0.34638 0.35541 Alpha virt. eigenvalues -- 0.35670 0.36827 0.37987 0.38402 0.38692 Alpha virt. eigenvalues -- 0.39748 0.40878 0.41423 0.42392 0.42658 Alpha virt. eigenvalues -- 0.43012 0.43547 0.44799 0.45678 0.46021 Alpha virt. eigenvalues -- 0.46852 0.47643 0.48759 0.49322 0.50219 Alpha virt. eigenvalues -- 0.51218 0.52289 0.52866 0.53210 0.54128 Alpha virt. eigenvalues -- 0.55939 0.57542 0.58384 0.59637 0.62707 Alpha virt. eigenvalues -- 0.62995 0.63705 0.65054 0.65436 0.67397 Alpha virt. eigenvalues -- 0.67696 0.69861 0.70402 0.71972 0.72127 Alpha virt. eigenvalues -- 0.73549 0.74854 0.76228 0.76257 0.76764 Alpha virt. eigenvalues -- 0.77825 0.79360 0.79876 0.80603 0.81668 Alpha virt. eigenvalues -- 0.81933 0.82941 0.85466 0.86566 0.87100 Alpha virt. eigenvalues -- 0.88015 0.89536 0.89945 0.90555 0.91149 Alpha virt. eigenvalues -- 0.92346 0.92870 0.94681 0.95845 0.96231 Alpha virt. eigenvalues -- 0.97362 0.97867 0.98407 0.99191 1.00753 Alpha virt. eigenvalues -- 1.01093 1.01320 1.02933 1.04358 1.04808 Alpha virt. eigenvalues -- 1.05763 1.07533 1.09268 1.09918 1.11874 Alpha virt. eigenvalues -- 1.12627 1.12754 1.14368 1.15126 1.16619 Alpha virt. eigenvalues -- 1.17290 1.18687 1.19190 1.21381 1.22291 Alpha virt. eigenvalues -- 1.24149 1.26437 1.26811 1.29011 1.29764 Alpha virt. eigenvalues -- 1.30116 1.30578 1.31460 1.34353 1.35244 Alpha virt. eigenvalues -- 1.35646 1.36841 1.37428 1.39012 1.39779 Alpha virt. eigenvalues -- 1.41377 1.42133 1.43758 1.44629 1.46632 Alpha virt. eigenvalues -- 1.47273 1.49026 1.49678 1.50043 1.52073 Alpha virt. eigenvalues -- 1.52324 1.54203 1.55852 1.57166 1.58466 Alpha virt. eigenvalues -- 1.59150 1.59196 1.61949 1.62671 1.64420 Alpha virt. eigenvalues -- 1.66161 1.66698 1.68349 1.70694 1.72216 Alpha virt. eigenvalues -- 1.73909 1.74933 1.76224 1.78168 1.79192 Alpha virt. eigenvalues -- 1.80553 1.81235 1.84917 1.87248 1.89722 Alpha virt. eigenvalues -- 1.91541 1.92781 1.93321 1.95942 1.96855 Alpha virt. eigenvalues -- 1.99866 2.01882 2.04832 2.05622 2.07300 Alpha virt. eigenvalues -- 2.07992 2.10658 2.12099 2.13664 2.16714 Alpha virt. eigenvalues -- 2.18301 2.19405 2.19595 2.22592 2.23349 Alpha virt. eigenvalues -- 2.26628 2.28894 2.32409 2.33091 2.33789 Alpha virt. eigenvalues -- 2.36397 2.37221 2.38503 2.40910 2.42148 Alpha virt. eigenvalues -- 2.42487 2.44732 2.45995 2.46823 2.50839 Alpha virt. eigenvalues -- 2.51672 2.52156 2.54320 2.56296 2.58867 Alpha virt. eigenvalues -- 2.60466 2.63184 2.65003 2.66488 2.68181 Alpha virt. eigenvalues -- 2.69676 2.71636 2.72729 2.73669 2.76326 Alpha virt. eigenvalues -- 2.78790 2.79800 2.82149 2.84898 2.86135 Alpha virt. eigenvalues -- 2.86979 2.88145 2.93147 2.93623 2.94557 Alpha virt. eigenvalues -- 2.96941 2.99670 3.01635 3.04695 3.06742 Alpha virt. eigenvalues -- 3.12208 3.15051 3.16505 3.18613 3.21810 Alpha virt. eigenvalues -- 3.23333 3.28409 3.30996 3.34077 3.35028 Alpha virt. eigenvalues -- 3.36290 3.40136 3.42108 3.45632 3.48179 Alpha virt. eigenvalues -- 3.50319 3.52580 3.53996 3.55339 3.58378 Alpha virt. eigenvalues -- 3.59459 3.62539 3.64493 3.67058 3.68998 Alpha virt. eigenvalues -- 3.71882 3.75624 3.77651 3.78634 3.82237 Alpha virt. eigenvalues -- 3.84402 3.85848 3.90418 3.91376 3.93315 Alpha virt. eigenvalues -- 3.95450 3.97142 3.99302 4.01992 4.03042 Alpha virt. eigenvalues -- 4.06632 4.07983 4.09448 4.11614 4.13295 Alpha virt. eigenvalues -- 4.14211 4.15872 4.19709 4.22307 4.25540 Alpha virt. eigenvalues -- 4.28727 4.31692 4.32877 4.35940 4.39586 Alpha virt. eigenvalues -- 4.41141 4.42143 4.45368 4.48503 4.51085 Alpha virt. eigenvalues -- 4.54078 4.56199 4.57469 4.58833 4.64210 Alpha virt. eigenvalues -- 4.65140 4.68191 4.73672 4.76260 4.81960 Alpha virt. eigenvalues -- 4.83211 4.89279 4.90765 4.91595 4.94043 Alpha virt. eigenvalues -- 4.96952 5.00847 5.02467 5.06096 5.09596 Alpha virt. eigenvalues -- 5.12197 5.14795 5.15545 5.17514 5.20934 Alpha virt. eigenvalues -- 5.24200 5.28814 5.33619 5.37890 5.39413 Alpha virt. eigenvalues -- 5.42925 5.54355 5.61793 5.65885 5.73421 Alpha virt. eigenvalues -- 5.80184 5.81421 5.84256 5.90123 6.04799 Alpha virt. eigenvalues -- 6.09426 6.19916 6.21316 6.25163 6.26107 Alpha virt. eigenvalues -- 6.29010 6.35126 6.36943 6.44412 6.46495 Alpha virt. eigenvalues -- 6.51386 6.55301 6.55785 6.56106 6.60156 Alpha virt. eigenvalues -- 6.62072 6.63061 6.72276 6.78638 6.80738 Alpha virt. eigenvalues -- 6.82556 6.83766 6.86109 6.86398 6.89535 Alpha virt. eigenvalues -- 6.91281 6.94309 6.96446 6.97801 6.99307 Alpha virt. eigenvalues -- 7.00899 7.02646 7.06487 7.09700 7.14638 Alpha virt. eigenvalues -- 7.16685 7.19615 7.20536 7.23825 7.24723 Alpha virt. eigenvalues -- 7.30354 7.34806 7.36237 7.47544 7.54748 Alpha virt. eigenvalues -- 7.58219 7.67459 7.75940 7.85306 8.16823 Alpha virt. eigenvalues -- 8.18045 8.34294 14.22149 14.73823 15.13663 Alpha virt. eigenvalues -- 15.22779 15.69154 17.28872 18.10730 Beta occ. eigenvalues -- -19.33419 -19.33143 -19.29908 -19.27913 -10.41137 Beta occ. eigenvalues -- -10.38348 -10.32946 -1.26624 -1.19300 -1.16177 Beta occ. eigenvalues -- -1.03403 -0.88942 -0.75208 -0.66979 -0.65551 Beta occ. eigenvalues -- -0.61608 -0.61209 -0.55847 -0.54630 -0.53850 Beta occ. eigenvalues -- -0.51496 -0.48414 -0.47616 -0.45332 -0.42188 Beta occ. eigenvalues -- -0.39844 -0.38815 Beta virt. eigenvalues -- -0.00343 0.02974 0.04116 0.04696 0.04951 Beta virt. eigenvalues -- 0.05578 0.06369 0.08235 0.08800 0.10596 Beta virt. eigenvalues -- 0.10872 0.11106 0.11663 0.12174 0.13119 Beta virt. eigenvalues -- 0.13332 0.14429 0.14559 0.15095 0.17210 Beta virt. eigenvalues -- 0.17381 0.17920 0.19421 0.19936 0.20509 Beta virt. eigenvalues -- 0.21248 0.22094 0.23198 0.23521 0.24283 Beta virt. eigenvalues -- 0.24697 0.25248 0.25940 0.26443 0.27155 Beta virt. eigenvalues -- 0.27918 0.29512 0.30243 0.31108 0.32240 Beta virt. eigenvalues -- 0.32933 0.33226 0.33765 0.34008 0.34715 Beta virt. eigenvalues -- 0.35768 0.35889 0.36891 0.38316 0.38547 Beta virt. eigenvalues -- 0.39004 0.40029 0.41167 0.41552 0.42581 Beta virt. eigenvalues -- 0.42839 0.43062 0.43969 0.44950 0.45798 Beta virt. eigenvalues -- 0.46473 0.47060 0.48132 0.48846 0.49495 Beta virt. eigenvalues -- 0.50482 0.51255 0.52543 0.52988 0.53316 Beta virt. eigenvalues -- 0.54529 0.56113 0.57652 0.58515 0.59856 Beta virt. eigenvalues -- 0.62855 0.63473 0.64253 0.65313 0.65964 Beta virt. eigenvalues -- 0.67587 0.67889 0.70042 0.70469 0.72133 Beta virt. eigenvalues -- 0.72285 0.73795 0.74956 0.76387 0.76479 Beta virt. eigenvalues -- 0.76998 0.77970 0.79555 0.80010 0.80697 Beta virt. eigenvalues -- 0.81776 0.82068 0.83051 0.85634 0.86622 Beta virt. eigenvalues -- 0.87276 0.88235 0.89697 0.90026 0.90881 Beta virt. eigenvalues -- 0.91283 0.92463 0.93373 0.94812 0.96128 Beta virt. eigenvalues -- 0.96376 0.97481 0.97992 0.98618 0.99341 Beta virt. eigenvalues -- 1.00940 1.01307 1.01620 1.03021 1.04599 Beta virt. eigenvalues -- 1.04912 1.05923 1.07563 1.09372 1.10067 Beta virt. eigenvalues -- 1.12049 1.12673 1.12933 1.14447 1.15349 Beta virt. eigenvalues -- 1.16707 1.17459 1.18947 1.19884 1.21556 Beta virt. eigenvalues -- 1.22544 1.24386 1.26606 1.27140 1.29190 Beta virt. eigenvalues -- 1.29904 1.30264 1.30709 1.31642 1.34579 Beta virt. eigenvalues -- 1.35574 1.35842 1.36936 1.37603 1.39181 Beta virt. eigenvalues -- 1.39938 1.41636 1.42297 1.44085 1.44825 Beta virt. eigenvalues -- 1.46938 1.47478 1.49262 1.49991 1.50172 Beta virt. eigenvalues -- 1.52287 1.52491 1.54357 1.55993 1.57322 Beta virt. eigenvalues -- 1.58555 1.59246 1.59260 1.62110 1.62924 Beta virt. eigenvalues -- 1.64599 1.66336 1.66869 1.68533 1.70881 Beta virt. eigenvalues -- 1.72580 1.74033 1.75258 1.76349 1.78286 Beta virt. eigenvalues -- 1.79404 1.80825 1.81491 1.85101 1.87296 Beta virt. eigenvalues -- 1.89861 1.91697 1.92953 1.93584 1.96110 Beta virt. eigenvalues -- 1.96964 2.00004 2.02270 2.05053 2.05840 Beta virt. eigenvalues -- 2.07400 2.08335 2.10835 2.12223 2.13797 Beta virt. eigenvalues -- 2.16829 2.18681 2.19648 2.20339 2.22778 Beta virt. eigenvalues -- 2.23736 2.26802 2.29224 2.32496 2.33212 Beta virt. eigenvalues -- 2.33972 2.36662 2.37647 2.38710 2.41159 Beta virt. eigenvalues -- 2.42309 2.42626 2.44971 2.46288 2.46946 Beta virt. eigenvalues -- 2.51368 2.51989 2.52403 2.54674 2.56576 Beta virt. eigenvalues -- 2.59324 2.60744 2.63358 2.65921 2.67234 Beta virt. eigenvalues -- 2.68453 2.70580 2.71887 2.73086 2.74269 Beta virt. eigenvalues -- 2.76732 2.78971 2.79988 2.82313 2.85075 Beta virt. eigenvalues -- 2.86436 2.87253 2.88476 2.93485 2.94088 Beta virt. eigenvalues -- 2.95006 2.97180 3.00445 3.01829 3.04975 Beta virt. eigenvalues -- 3.06951 3.12906 3.15521 3.17002 3.19137 Beta virt. eigenvalues -- 3.22151 3.23964 3.29031 3.32048 3.34919 Beta virt. eigenvalues -- 3.36140 3.36756 3.41138 3.42541 3.47229 Beta virt. eigenvalues -- 3.48592 3.51527 3.54180 3.54823 3.56947 Beta virt. eigenvalues -- 3.59584 3.60414 3.64144 3.65119 3.67513 Beta virt. eigenvalues -- 3.69862 3.72621 3.76204 3.78170 3.79215 Beta virt. eigenvalues -- 3.82813 3.84888 3.86250 3.91083 3.92046 Beta virt. eigenvalues -- 3.93575 3.96105 3.97615 4.00021 4.02542 Beta virt. eigenvalues -- 4.03666 4.06993 4.08397 4.09899 4.12125 Beta virt. eigenvalues -- 4.13544 4.14786 4.16171 4.19968 4.22744 Beta virt. eigenvalues -- 4.25817 4.28873 4.31899 4.33127 4.36200 Beta virt. eigenvalues -- 4.40013 4.41616 4.42327 4.45581 4.48757 Beta virt. eigenvalues -- 4.51378 4.54336 4.56560 4.57723 4.59480 Beta virt. eigenvalues -- 4.64474 4.65450 4.68782 4.73932 4.76419 Beta virt. eigenvalues -- 4.82362 4.83579 4.89442 4.90987 4.91818 Beta virt. eigenvalues -- 4.94169 4.97149 5.01101 5.02624 5.06334 Beta virt. eigenvalues -- 5.09922 5.12368 5.14893 5.15809 5.17805 Beta virt. eigenvalues -- 5.21127 5.24537 5.29279 5.34004 5.38794 Beta virt. eigenvalues -- 5.39758 5.43101 5.54536 5.61826 5.66116 Beta virt. eigenvalues -- 5.73692 5.80363 5.81728 5.84873 5.90236 Beta virt. eigenvalues -- 6.05165 6.09551 6.20236 6.21360 6.25715 Beta virt. eigenvalues -- 6.26871 6.30429 6.35259 6.37075 6.44485 Beta virt. eigenvalues -- 6.46840 6.51463 6.55503 6.56509 6.57074 Beta virt. eigenvalues -- 6.60240 6.62125 6.63159 6.72299 6.78791 Beta virt. eigenvalues -- 6.81924 6.84256 6.84576 6.86479 6.86953 Beta virt. eigenvalues -- 6.89805 6.91342 6.94468 6.96695 6.98629 Beta virt. eigenvalues -- 6.99805 7.00952 7.02800 7.06695 7.10860 Beta virt. eigenvalues -- 7.14927 7.16852 7.20035 7.20587 7.23966 Beta virt. eigenvalues -- 7.24806 7.31669 7.35945 7.37178 7.47575 Beta virt. eigenvalues -- 7.54813 7.58237 7.67478 7.75959 7.85379 Beta virt. eigenvalues -- 8.16856 8.18063 8.34308 14.22266 14.74842 Beta virt. eigenvalues -- 15.14625 15.22955 15.69421 17.29276 18.10857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087399 0.321475 -0.034976 -0.022178 -0.050392 0.073448 2 H 0.321475 0.395968 -0.051515 0.004371 -0.009624 -0.027671 3 C -0.034976 -0.051515 5.543953 0.454959 0.465845 -0.312021 4 H -0.022178 0.004371 0.454959 0.413540 0.024779 -0.117898 5 H -0.050392 -0.009624 0.465845 0.024779 0.361606 -0.073423 6 C 0.073448 -0.027671 -0.312021 -0.117898 -0.073423 6.313835 7 O -0.004492 0.006281 -0.038720 0.006121 0.002460 0.193322 8 O 0.060599 -0.002546 0.039741 0.010790 0.001221 -0.001352 9 O -0.100316 -0.003665 0.000522 -0.003323 -0.000665 0.002174 10 H -0.002958 0.012039 0.004413 -0.000366 0.000310 -0.000672 11 O 0.070279 0.007254 -0.031714 -0.003961 -0.011159 0.011965 12 H 0.038650 0.001416 -0.004699 -0.002501 -0.000959 -0.000276 7 8 9 10 11 12 1 C -0.004492 0.060599 -0.100316 -0.002958 0.070279 0.038650 2 H 0.006281 -0.002546 -0.003665 0.012039 0.007254 0.001416 3 C -0.038720 0.039741 0.000522 0.004413 -0.031714 -0.004699 4 H 0.006121 0.010790 -0.003323 -0.000366 -0.003961 -0.002501 5 H 0.002460 0.001221 -0.000665 0.000310 -0.011159 -0.000959 6 C 0.193322 -0.001352 0.002174 -0.000672 0.011965 -0.000276 7 O 8.309819 0.005834 0.000887 0.000992 0.001354 -0.000706 8 O 0.005834 8.492315 -0.205913 0.023781 -0.058330 -0.010804 9 O 0.000887 -0.205913 8.385819 0.188043 0.018767 0.007475 10 H 0.000992 0.023781 0.188043 0.590237 -0.002437 -0.001814 11 O 0.001354 -0.058330 0.018767 -0.002437 8.329153 0.200527 12 H -0.000706 -0.010804 0.007475 -0.001814 0.200527 0.640255 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.087409 0.006177 -0.027148 -0.025696 -0.014383 0.028257 2 H 0.006177 0.000906 -0.015817 -0.003838 -0.004518 0.010886 3 C -0.027148 -0.015817 0.208483 0.041308 0.019788 -0.189734 4 H -0.025696 -0.003838 0.041308 0.019850 0.008419 -0.057352 5 H -0.014383 -0.004518 0.019788 0.008419 0.004022 -0.027495 6 C 0.028257 0.010886 -0.189734 -0.057352 -0.027495 1.151825 7 O 0.011044 0.002425 0.004303 0.002580 0.000794 -0.213403 8 O 0.001868 -0.000475 -0.001293 -0.001382 -0.000689 0.003123 9 O 0.000428 0.001375 -0.002468 -0.000348 -0.000156 0.000856 10 H 0.000198 -0.000100 -0.000365 -0.000021 0.000004 0.000227 11 O -0.006360 -0.000848 0.000747 0.000636 0.000729 -0.000877 12 H -0.001374 0.000074 0.001264 0.000843 0.000448 -0.000478 7 8 9 10 11 12 1 C 0.011044 0.001868 0.000428 0.000198 -0.006360 -0.001374 2 H 0.002425 -0.000475 0.001375 -0.000100 -0.000848 0.000074 3 C 0.004303 -0.001293 -0.002468 -0.000365 0.000747 0.001264 4 H 0.002580 -0.001382 -0.000348 -0.000021 0.000636 0.000843 5 H 0.000794 -0.000689 -0.000156 0.000004 0.000729 0.000448 6 C -0.213403 0.003123 0.000856 0.000227 -0.000877 -0.000478 7 O 0.410361 -0.000337 0.000342 -0.000003 0.000676 -0.000193 8 O -0.000337 -0.001454 0.000388 0.000184 -0.000277 -0.000237 9 O 0.000342 0.000388 0.000818 0.000451 -0.000081 -0.000103 10 H -0.000003 0.000184 0.000451 -0.000561 0.000073 -0.000031 11 O 0.000676 -0.000277 -0.000081 0.000073 0.007080 0.002282 12 H -0.000193 -0.000237 -0.000103 -0.000031 0.002282 0.000622 Mulliken charges and spin densities: 1 2 1 C 0.563462 0.060421 2 H 0.346215 -0.003753 3 C -0.035789 0.039067 4 H 0.235667 -0.015001 5 H 0.290000 -0.013037 6 C -0.061431 0.705838 7 O -0.483153 0.218590 8 O -0.355337 -0.000581 9 O -0.289806 0.001502 10 H 0.188432 0.000057 11 O -0.531698 0.003779 12 H 0.133437 0.003118 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.909677 0.056669 3 C 0.489879 0.011028 6 C -0.061431 0.705838 7 O -0.483153 0.218590 8 O -0.355337 -0.000581 9 O -0.101374 0.001559 11 O -0.398261 0.006897 Electronic spatial extent (au): = 784.9139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8577 Y= 0.2320 Z= -1.1638 Tot= 1.4642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9300 YY= -38.4651 ZZ= -39.7182 XY= 4.7600 XZ= 3.8673 YZ= 0.8904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8922 YY= 2.5727 ZZ= 1.3196 XY= 4.7600 XZ= 3.8673 YZ= 0.8904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.3863 YYY= -21.8230 ZZZ= -1.4788 XYY= -7.1848 XXY= 7.6132 XXZ= -6.5224 XZZ= -4.1880 YZZ= -0.1619 YYZ= -2.3922 XYZ= -2.5286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.4289 YYYY= -248.6429 ZZZZ= -80.6898 XXXY= -10.7058 XXXZ= 7.5738 YYYX= 30.5115 YYYZ= 5.6522 ZZZX= -1.3872 ZZZY= 1.2983 XXYY= -142.0293 XXZZ= -113.1683 YYZZ= -59.2857 XXYZ= -7.7675 YYXZ= 5.7404 ZZXY= -0.9608 N-N= 3.096270093358D+02 E-N=-1.601958682223D+03 KE= 4.158071038820D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02030 22.82343 8.14397 7.61308 2 H(1) -0.00065 -2.90337 -1.03599 -0.96846 3 C(13) 0.12347 138.80194 49.52798 46.29934 4 H(1) -0.00142 -6.34804 -2.26514 -2.11748 5 H(1) -0.00219 -9.79097 -3.49366 -3.26592 6 C(13) 0.30393 341.67879 121.91948 113.97178 7 O(17) 0.05436 -32.94996 -11.75737 -10.99092 8 O(17) 0.00172 -1.04031 -0.37121 -0.34701 9 O(17) 0.00067 -0.40534 -0.14464 -0.13521 10 H(1) -0.00001 -0.05444 -0.01943 -0.01816 11 O(17) 0.02526 -15.31535 -5.46490 -5.10865 12 H(1) 0.00205 9.14571 3.26342 3.05068 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.020714 -0.010630 -0.010083 2 Atom 0.004964 -0.005560 0.000596 3 Atom 0.094175 0.004904 -0.099078 4 Atom -0.000136 -0.007917 0.008052 5 Atom -0.006379 0.021132 -0.014754 6 Atom 0.348532 -0.265015 -0.083517 7 Atom 1.044193 -0.648958 -0.395235 8 Atom 0.008097 -0.002957 -0.005139 9 Atom 0.003486 -0.000121 -0.003366 10 Atom 0.002353 -0.000271 -0.002082 11 Atom 0.016882 -0.011286 -0.005595 12 Atom 0.003347 -0.001430 -0.001917 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.025628 0.029364 0.020029 2 Atom -0.001110 0.006628 0.002901 3 Atom -0.148543 -0.017682 0.011480 4 Atom -0.012156 -0.013972 0.014571 5 Atom -0.009982 0.002172 -0.010454 6 Atom 0.247224 0.416469 0.131932 7 Atom 0.161529 0.751139 0.127622 8 Atom 0.002663 -0.002278 0.000502 9 Atom 0.004781 0.002579 0.002165 10 Atom 0.002117 0.000280 0.000352 11 Atom -0.006547 0.011777 -0.003345 12 Atom -0.000719 0.001605 -0.000015 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0308 -4.132 -1.474 -1.378 -0.1641 -0.5824 0.7961 1 C(13) Bbb -0.0237 -3.185 -1.137 -1.062 -0.6346 0.6803 0.3668 Bcc 0.0545 7.317 2.611 2.441 0.7552 0.4450 0.4812 Baa -0.0080 -4.257 -1.519 -1.420 0.3355 0.7828 -0.5241 2 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 -0.4939 0.6200 0.6097 Bcc 0.0098 5.230 1.866 1.745 0.8022 0.0543 0.5946 Baa -0.1059 -14.210 -5.071 -4.740 0.5922 0.7689 0.2410 3 C(13) Bbb -0.1002 -13.445 -4.798 -4.485 -0.0906 -0.2337 0.9681 Bcc 0.2061 27.656 9.868 9.225 0.8007 -0.5951 -0.0688 Baa -0.0179 -9.556 -3.410 -3.187 0.3705 0.8808 -0.2949 4 H(1) Bbb -0.0105 -5.602 -1.999 -1.869 0.7551 -0.1008 0.6478 Bcc 0.0284 15.158 5.409 5.056 -0.5408 0.4627 0.7024 Baa -0.0176 -9.394 -3.352 -3.133 0.0578 0.2740 0.9600 5 H(1) Bbb -0.0095 -5.049 -1.801 -1.684 0.9547 0.2659 -0.1334 Bcc 0.0271 14.442 5.153 4.817 -0.2918 0.9242 -0.2462 Baa -0.3581 -48.047 -17.144 -16.027 -0.4944 0.7854 0.3725 6 C(13) Bbb -0.3261 -43.761 -15.615 -14.597 -0.2830 -0.5506 0.7853 Bcc 0.6842 91.808 32.759 30.624 0.8219 0.2828 0.4945 Baa -0.7508 54.329 19.386 18.122 -0.2819 -0.5435 0.7906 7 O(17) Bbb -0.6334 45.830 16.353 15.287 -0.2905 0.8338 0.4695 Bcc 1.3842 -100.159 -35.739 -33.409 0.9144 0.0973 0.3930 Baa -0.0059 0.425 0.152 0.142 0.2158 -0.3537 0.9101 8 O(17) Bbb -0.0031 0.228 0.081 0.076 -0.1376 0.9118 0.3869 Bcc 0.0090 -0.653 -0.233 -0.218 0.9667 0.2087 -0.1481 Baa -0.0045 0.323 0.115 0.108 -0.0667 -0.3857 0.9202 9 O(17) Bbb -0.0033 0.242 0.086 0.081 -0.6183 0.7398 0.2653 Bcc 0.0078 -0.564 -0.201 -0.188 0.7831 0.5513 0.2878 Baa -0.0022 -1.149 -0.410 -0.383 0.0531 -0.2410 0.9691 10 H(1) Bbb -0.0014 -0.751 -0.268 -0.251 -0.4900 0.8393 0.2356 Bcc 0.0036 1.901 0.678 0.634 0.8701 0.4873 0.0735 Baa -0.0129 0.936 0.334 0.312 0.1035 0.9573 0.2701 11 O(17) Bbb -0.0105 0.762 0.272 0.254 -0.4270 -0.2025 0.8813 Bcc 0.0235 -1.698 -0.606 -0.566 0.8983 -0.2065 0.3877 Baa -0.0024 -1.282 -0.458 -0.428 -0.2863 -0.1971 0.9377 12 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.0697 0.9717 0.2256 Bcc 0.0039 2.075 0.740 0.692 0.9556 -0.1300 0.2645 --------------------------------------------------------------------------------- 1\1\GINC-NODE145\FOpt\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\13-Jan-2016\0 \\# opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard req uired\\0,2\C,0.1061113754,1.2532253483,0.8043873338\H,0.0993782956,1.0 244926487,-0.2663924609\C,1.4084415484,1.9143449228,1.2235220452\H,1.4 949187922,1.9276289198,2.3097901033\H,1.4082733745,2.9547075581,0.8972 395191\C,2.6422682302,1.270080014,0.6418921064\O,2.7188892219,0.432805 4847,-0.1796018733\O,0.0577840825,0.0380559856,1.5161504654\O,-1.04684 52696,-0.7016595696,1.0064081399\H,-0.598363044,-1.3891035672,0.502209 0187\O,-0.9371087095,2.1063748838,1.1416826311\H,-1.7623592455,1.69211 30893,0.8800536562\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.0975228 \S2=0.753442\S2-1=0.\S2A=0.750007\RMSD=7.261e-09\RMSF=7.525e-07\Dipole =-0.4460587,0.0952235,-0.3518643\Quadrupole=-2.302975,2.6449925,-0.342 0175,2.2597838,3.9435435,0.9275654\PG=C01 [X(C3H5O4)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 15 hours 51 minutes 9.6 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 18:51:53 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/2496638/Gau-27420.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.1061113754,1.2532253483,0.8043873338 H,0,0.0993782956,1.0244926487,-0.2663924609 C,0,1.4084415484,1.9143449228,1.2235220452 H,0,1.4949187922,1.9276289198,2.3097901033 H,0,1.4082733745,2.9547075581,0.8972395191 C,0,2.6422682302,1.270080014,0.6418921064 O,0,2.7188892219,0.4328054847,-0.1796018733 O,0,0.0577840825,0.0380559856,1.5161504654 O,0,-1.0468452696,-0.7016595696,1.0064081399 H,0,-0.598363044,-1.3891035672,0.5022090187 O,0,-0.9371087095,2.1063748838,1.1416826311 H,0,-1.7623592455,1.6921130893,0.8800536562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5195 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4091 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5085 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1755 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4238 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9633 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9597 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.4636 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.2767 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.1679 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 105.3834 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 108.0259 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 112.4083 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 110.3813 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.4193 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 114.1317 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 106.6585 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 108.9424 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 106.9929 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 128.8264 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 107.0856 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 101.3584 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.3272 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -167.0978 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 75.8221 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -44.0118 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) -49.8607 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -166.9408 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 73.2253 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 70.4913 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -46.5887 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -166.4227 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) -52.2605 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -171.6364 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) 70.9372 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 57.5035 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -179.9046 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) -64.0596 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 8.5074 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) 132.3709 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) -112.6809 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 107.2055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106111 1.253225 0.804387 2 1 0 0.099378 1.024493 -0.266392 3 6 0 1.408442 1.914345 1.223522 4 1 0 1.494919 1.927629 2.309790 5 1 0 1.408273 2.954708 0.897240 6 6 0 2.642268 1.270080 0.641892 7 8 0 2.718889 0.432805 -0.179602 8 8 0 0.057784 0.038056 1.516150 9 8 0 -1.046845 -0.701660 1.006408 10 1 0 -0.598363 -1.389104 0.502209 11 8 0 -0.937109 2.106375 1.141683 12 1 0 -1.762359 1.692113 0.880054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094958 0.000000 3 C 1.519479 2.173782 0.000000 4 H 2.156350 3.065926 1.089786 0.000000 5 H 2.144595 2.606334 1.090328 1.748627 0.000000 6 C 2.541413 2.711380 1.508542 2.128536 2.103786 7 O 2.909971 2.686906 2.425075 3.151138 3.039291 8 O 1.409106 2.037706 2.330315 2.503139 3.273183 9 O 2.278529 2.431759 3.594308 3.882335 4.405513 10 H 2.751272 2.627363 3.931962 4.318552 4.801180 11 O 1.389223 2.056076 2.354820 2.703920 2.506040 12 H 1.920815 2.286071 3.197082 3.565035 3.412822 6 7 8 9 10 6 C 0.000000 7 O 1.175479 0.000000 8 O 2.993621 3.180076 0.000000 9 O 4.198832 4.107845 1.423806 0.000000 10 H 4.194337 3.845566 1.869596 0.963292 0.000000 11 O 3.709598 4.232369 2.325507 2.813432 3.569600 12 H 4.431205 4.773920 2.540363 2.501614 3.315351 11 12 11 O 0.000000 12 H 0.959740 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 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 -0.369462 0.428047 -0.239777 2 1 0 -0.195225 0.004746 -1.234458 3 6 0 0.916378 0.958625 0.371712 4 1 0 0.775596 1.163971 1.432677 5 1 0 1.176867 1.907291 -0.098386 6 6 0 2.103149 0.042672 0.203466 7 8 0 2.192801 -0.936683 -0.440412 8 8 0 -0.789203 -0.610488 0.615116 9 8 0 -1.880859 -1.263420 -0.024563 10 1 0 -1.472434 -2.091779 -0.298318 11 8 0 -1.283594 1.472817 -0.292296 12 1 0 -2.098356 1.141890 -0.676679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1569393 1.9374449 1.4544033 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.6315395019 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 309.6270093358 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.73D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496638/Gau-27420.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 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(UwB97XD) = -418.097522751 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 437 NAE= 28 NBE= 27 NFC= 0 NFV= 0 NROrb= 437 NOA= 28 NOB= 27 NVA= 409 NVB= 410 **** Warning!!: The largest alpha MO coefficient is 0.43684473D+02 **** Warning!!: The largest beta MO coefficient is 0.45048913D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.77D-14 2.56D-09 XBig12= 4.49D+01 1.84D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.77D-14 2.56D-09 XBig12= 8.91D+00 5.56D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 4.82D-01 1.55D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.16D-02 1.63D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 2.29D-04 2.39D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 3.67D-06 2.75D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 4.57D-08 2.76D-05. 31 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 5.17D-10 2.12D-06. 9 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 5.26D-12 2.29D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 5.76D-14 2.53D-08. 2 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 8.23D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 297 with 39 vectors. Isotropic polarizability for W= 0.000000 56.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.33417 -19.33145 -19.30616 -19.27933 -10.41199 Alpha occ. eigenvalues -- -10.39203 -10.33231 -1.26641 -1.20964 -1.16253 Alpha occ. eigenvalues -- -1.03449 -0.89903 -0.75972 -0.67538 -0.65803 Alpha occ. eigenvalues -- -0.63001 -0.61378 -0.57198 -0.55872 -0.55034 Alpha occ. eigenvalues -- -0.52152 -0.50298 -0.48790 -0.46755 -0.42314 Alpha occ. eigenvalues -- -0.39879 -0.38820 -0.28903 Alpha virt. eigenvalues -- 0.02829 0.03608 0.03906 0.04286 0.04638 Alpha virt. eigenvalues -- 0.06013 0.07429 0.08532 0.09780 0.10540 Alpha virt. eigenvalues -- 0.10673 0.11006 0.11962 0.12736 0.12957 Alpha virt. eigenvalues -- 0.13593 0.14174 0.14681 0.16755 0.17165 Alpha virt. eigenvalues -- 0.17693 0.19182 0.19512 0.20040 0.20770 Alpha virt. eigenvalues -- 0.21664 0.22961 0.23216 0.24017 0.24502 Alpha virt. eigenvalues -- 0.25069 0.25614 0.26041 0.26899 0.27680 Alpha virt. eigenvalues -- 0.29292 0.29946 0.30887 0.31869 0.32544 Alpha virt. eigenvalues -- 0.33143 0.33510 0.33842 0.34638 0.35541 Alpha virt. eigenvalues -- 0.35669 0.36827 0.37987 0.38402 0.38692 Alpha virt. eigenvalues -- 0.39748 0.40878 0.41423 0.42392 0.42658 Alpha virt. eigenvalues -- 0.43012 0.43547 0.44799 0.45678 0.46021 Alpha virt. eigenvalues -- 0.46852 0.47643 0.48759 0.49322 0.50219 Alpha virt. eigenvalues -- 0.51218 0.52289 0.52866 0.53210 0.54128 Alpha virt. eigenvalues -- 0.55939 0.57542 0.58384 0.59637 0.62707 Alpha virt. eigenvalues -- 0.62995 0.63705 0.65054 0.65436 0.67397 Alpha virt. eigenvalues -- 0.67696 0.69861 0.70402 0.71972 0.72127 Alpha virt. eigenvalues -- 0.73549 0.74854 0.76228 0.76257 0.76764 Alpha virt. eigenvalues -- 0.77825 0.79360 0.79876 0.80603 0.81667 Alpha virt. eigenvalues -- 0.81933 0.82941 0.85466 0.86566 0.87100 Alpha virt. eigenvalues -- 0.88015 0.89536 0.89945 0.90555 0.91149 Alpha virt. eigenvalues -- 0.92346 0.92870 0.94681 0.95845 0.96231 Alpha virt. eigenvalues -- 0.97362 0.97867 0.98407 0.99191 1.00753 Alpha virt. eigenvalues -- 1.01093 1.01320 1.02933 1.04358 1.04808 Alpha virt. eigenvalues -- 1.05763 1.07533 1.09268 1.09918 1.11874 Alpha virt. eigenvalues -- 1.12627 1.12754 1.14368 1.15126 1.16619 Alpha virt. eigenvalues -- 1.17290 1.18687 1.19190 1.21381 1.22291 Alpha virt. eigenvalues -- 1.24149 1.26436 1.26811 1.29011 1.29764 Alpha virt. eigenvalues -- 1.30116 1.30578 1.31460 1.34353 1.35244 Alpha virt. eigenvalues -- 1.35646 1.36841 1.37428 1.39012 1.39779 Alpha virt. eigenvalues -- 1.41377 1.42133 1.43758 1.44629 1.46632 Alpha virt. eigenvalues -- 1.47273 1.49026 1.49678 1.50043 1.52073 Alpha virt. eigenvalues -- 1.52324 1.54203 1.55852 1.57166 1.58466 Alpha virt. eigenvalues -- 1.59150 1.59196 1.61949 1.62671 1.64420 Alpha virt. eigenvalues -- 1.66161 1.66698 1.68349 1.70694 1.72216 Alpha virt. eigenvalues -- 1.73909 1.74933 1.76224 1.78168 1.79192 Alpha virt. eigenvalues -- 1.80553 1.81235 1.84917 1.87248 1.89722 Alpha virt. eigenvalues -- 1.91541 1.92781 1.93321 1.95942 1.96855 Alpha virt. eigenvalues -- 1.99866 2.01882 2.04832 2.05622 2.07300 Alpha virt. eigenvalues -- 2.07992 2.10658 2.12099 2.13664 2.16714 Alpha virt. eigenvalues -- 2.18301 2.19405 2.19595 2.22592 2.23349 Alpha virt. eigenvalues -- 2.26628 2.28894 2.32409 2.33091 2.33789 Alpha virt. eigenvalues -- 2.36397 2.37221 2.38503 2.40910 2.42148 Alpha virt. eigenvalues -- 2.42487 2.44732 2.45995 2.46823 2.50839 Alpha virt. eigenvalues -- 2.51672 2.52156 2.54320 2.56296 2.58867 Alpha virt. eigenvalues -- 2.60466 2.63184 2.65003 2.66488 2.68181 Alpha virt. eigenvalues -- 2.69676 2.71636 2.72729 2.73669 2.76326 Alpha virt. eigenvalues -- 2.78790 2.79800 2.82149 2.84898 2.86135 Alpha virt. eigenvalues -- 2.86979 2.88145 2.93147 2.93623 2.94557 Alpha virt. eigenvalues -- 2.96941 2.99670 3.01635 3.04695 3.06742 Alpha virt. eigenvalues -- 3.12208 3.15051 3.16505 3.18613 3.21810 Alpha virt. eigenvalues -- 3.23333 3.28409 3.30996 3.34077 3.35028 Alpha virt. eigenvalues -- 3.36290 3.40136 3.42107 3.45632 3.48179 Alpha virt. eigenvalues -- 3.50319 3.52580 3.53996 3.55339 3.58378 Alpha virt. eigenvalues -- 3.59459 3.62539 3.64493 3.67058 3.68998 Alpha virt. eigenvalues -- 3.71882 3.75624 3.77650 3.78634 3.82237 Alpha virt. eigenvalues -- 3.84402 3.85848 3.90418 3.91376 3.93315 Alpha virt. eigenvalues -- 3.95450 3.97142 3.99302 4.01992 4.03042 Alpha virt. eigenvalues -- 4.06632 4.07983 4.09448 4.11614 4.13295 Alpha virt. eigenvalues -- 4.14211 4.15872 4.19709 4.22307 4.25540 Alpha virt. eigenvalues -- 4.28727 4.31692 4.32877 4.35940 4.39586 Alpha virt. eigenvalues -- 4.41141 4.42143 4.45368 4.48503 4.51085 Alpha virt. eigenvalues -- 4.54078 4.56199 4.57469 4.58833 4.64210 Alpha virt. eigenvalues -- 4.65140 4.68191 4.73672 4.76260 4.81960 Alpha virt. eigenvalues -- 4.83211 4.89279 4.90765 4.91595 4.94043 Alpha virt. eigenvalues -- 4.96952 5.00847 5.02467 5.06096 5.09596 Alpha virt. eigenvalues -- 5.12197 5.14795 5.15545 5.17514 5.20934 Alpha virt. eigenvalues -- 5.24200 5.28814 5.33619 5.37890 5.39413 Alpha virt. eigenvalues -- 5.42925 5.54355 5.61794 5.65885 5.73421 Alpha virt. eigenvalues -- 5.80184 5.81421 5.84256 5.90122 6.04799 Alpha virt. eigenvalues -- 6.09426 6.19916 6.21316 6.25163 6.26107 Alpha virt. eigenvalues -- 6.29010 6.35126 6.36943 6.44412 6.46495 Alpha virt. eigenvalues -- 6.51386 6.55301 6.55785 6.56106 6.60156 Alpha virt. eigenvalues -- 6.62072 6.63060 6.72276 6.78638 6.80738 Alpha virt. eigenvalues -- 6.82556 6.83766 6.86109 6.86398 6.89535 Alpha virt. eigenvalues -- 6.91281 6.94309 6.96447 6.97801 6.99307 Alpha virt. eigenvalues -- 7.00899 7.02646 7.06487 7.09700 7.14638 Alpha virt. eigenvalues -- 7.16685 7.19615 7.20536 7.23825 7.24723 Alpha virt. eigenvalues -- 7.30354 7.34806 7.36237 7.47544 7.54748 Alpha virt. eigenvalues -- 7.58219 7.67459 7.75940 7.85306 8.16823 Alpha virt. eigenvalues -- 8.18045 8.34294 14.22149 14.73823 15.13663 Alpha virt. eigenvalues -- 15.22779 15.69154 17.28872 18.10730 Beta occ. eigenvalues -- -19.33420 -19.33142 -19.29908 -19.27913 -10.41137 Beta occ. eigenvalues -- -10.38348 -10.32946 -1.26624 -1.19300 -1.16177 Beta occ. eigenvalues -- -1.03403 -0.88942 -0.75208 -0.66979 -0.65551 Beta occ. eigenvalues -- -0.61608 -0.61209 -0.55847 -0.54630 -0.53850 Beta occ. eigenvalues -- -0.51496 -0.48414 -0.47616 -0.45332 -0.42188 Beta occ. eigenvalues -- -0.39844 -0.38815 Beta virt. eigenvalues -- -0.00343 0.02974 0.04116 0.04696 0.04951 Beta virt. eigenvalues -- 0.05578 0.06369 0.08235 0.08800 0.10596 Beta virt. eigenvalues -- 0.10872 0.11106 0.11663 0.12174 0.13119 Beta virt. eigenvalues -- 0.13332 0.14429 0.14559 0.15095 0.17210 Beta virt. eigenvalues -- 0.17381 0.17920 0.19421 0.19936 0.20509 Beta virt. eigenvalues -- 0.21248 0.22094 0.23198 0.23521 0.24283 Beta virt. eigenvalues -- 0.24697 0.25248 0.25940 0.26443 0.27155 Beta virt. eigenvalues -- 0.27918 0.29512 0.30243 0.31108 0.32240 Beta virt. eigenvalues -- 0.32933 0.33226 0.33765 0.34008 0.34715 Beta virt. eigenvalues -- 0.35768 0.35889 0.36891 0.38316 0.38547 Beta virt. eigenvalues -- 0.39004 0.40029 0.41167 0.41552 0.42581 Beta virt. eigenvalues -- 0.42839 0.43062 0.43969 0.44950 0.45798 Beta virt. eigenvalues -- 0.46473 0.47060 0.48132 0.48846 0.49495 Beta virt. eigenvalues -- 0.50482 0.51255 0.52543 0.52988 0.53316 Beta virt. eigenvalues -- 0.54529 0.56113 0.57652 0.58515 0.59856 Beta virt. eigenvalues -- 0.62855 0.63473 0.64253 0.65313 0.65964 Beta virt. eigenvalues -- 0.67587 0.67889 0.70042 0.70469 0.72133 Beta virt. eigenvalues -- 0.72285 0.73795 0.74956 0.76387 0.76479 Beta virt. eigenvalues -- 0.76998 0.77970 0.79555 0.80010 0.80697 Beta virt. eigenvalues -- 0.81776 0.82068 0.83051 0.85634 0.86622 Beta virt. eigenvalues -- 0.87276 0.88235 0.89697 0.90026 0.90881 Beta virt. eigenvalues -- 0.91283 0.92463 0.93373 0.94812 0.96128 Beta virt. eigenvalues -- 0.96376 0.97481 0.97992 0.98618 0.99341 Beta virt. eigenvalues -- 1.00940 1.01307 1.01620 1.03021 1.04599 Beta virt. eigenvalues -- 1.04912 1.05923 1.07563 1.09372 1.10067 Beta virt. eigenvalues -- 1.12049 1.12673 1.12933 1.14447 1.15349 Beta virt. eigenvalues -- 1.16707 1.17459 1.18947 1.19884 1.21556 Beta virt. eigenvalues -- 1.22544 1.24386 1.26606 1.27140 1.29190 Beta virt. eigenvalues -- 1.29904 1.30264 1.30709 1.31642 1.34579 Beta virt. eigenvalues -- 1.35574 1.35842 1.36936 1.37603 1.39181 Beta virt. eigenvalues -- 1.39938 1.41636 1.42297 1.44085 1.44825 Beta virt. eigenvalues -- 1.46938 1.47478 1.49262 1.49991 1.50172 Beta virt. eigenvalues -- 1.52287 1.52491 1.54357 1.55993 1.57322 Beta virt. eigenvalues -- 1.58555 1.59246 1.59260 1.62110 1.62924 Beta virt. eigenvalues -- 1.64599 1.66336 1.66869 1.68533 1.70881 Beta virt. eigenvalues -- 1.72580 1.74033 1.75258 1.76349 1.78286 Beta virt. eigenvalues -- 1.79404 1.80825 1.81491 1.85101 1.87296 Beta virt. eigenvalues -- 1.89861 1.91697 1.92953 1.93584 1.96110 Beta virt. eigenvalues -- 1.96964 2.00004 2.02270 2.05053 2.05840 Beta virt. eigenvalues -- 2.07400 2.08335 2.10835 2.12223 2.13797 Beta virt. eigenvalues -- 2.16829 2.18681 2.19648 2.20339 2.22778 Beta virt. eigenvalues -- 2.23736 2.26802 2.29224 2.32496 2.33212 Beta virt. eigenvalues -- 2.33972 2.36662 2.37647 2.38710 2.41159 Beta virt. eigenvalues -- 2.42309 2.42626 2.44971 2.46288 2.46946 Beta virt. eigenvalues -- 2.51368 2.51989 2.52403 2.54674 2.56576 Beta virt. eigenvalues -- 2.59324 2.60744 2.63358 2.65921 2.67234 Beta virt. eigenvalues -- 2.68453 2.70580 2.71887 2.73086 2.74269 Beta virt. eigenvalues -- 2.76732 2.78971 2.79988 2.82313 2.85075 Beta virt. eigenvalues -- 2.86436 2.87253 2.88476 2.93485 2.94088 Beta virt. eigenvalues -- 2.95006 2.97180 3.00445 3.01829 3.04975 Beta virt. eigenvalues -- 3.06951 3.12906 3.15521 3.17002 3.19137 Beta virt. eigenvalues -- 3.22151 3.23964 3.29031 3.32048 3.34919 Beta virt. eigenvalues -- 3.36140 3.36756 3.41137 3.42541 3.47229 Beta virt. eigenvalues -- 3.48592 3.51527 3.54180 3.54823 3.56947 Beta virt. eigenvalues -- 3.59584 3.60414 3.64144 3.65119 3.67513 Beta virt. eigenvalues -- 3.69862 3.72621 3.76204 3.78170 3.79215 Beta virt. eigenvalues -- 3.82813 3.84888 3.86250 3.91083 3.92046 Beta virt. eigenvalues -- 3.93575 3.96105 3.97615 4.00021 4.02542 Beta virt. eigenvalues -- 4.03666 4.06993 4.08397 4.09899 4.12125 Beta virt. eigenvalues -- 4.13544 4.14786 4.16171 4.19968 4.22744 Beta virt. eigenvalues -- 4.25817 4.28873 4.31899 4.33127 4.36200 Beta virt. eigenvalues -- 4.40013 4.41616 4.42327 4.45581 4.48757 Beta virt. eigenvalues -- 4.51378 4.54336 4.56560 4.57723 4.59480 Beta virt. eigenvalues -- 4.64474 4.65450 4.68782 4.73932 4.76419 Beta virt. eigenvalues -- 4.82362 4.83579 4.89442 4.90987 4.91818 Beta virt. eigenvalues -- 4.94169 4.97149 5.01101 5.02624 5.06334 Beta virt. eigenvalues -- 5.09922 5.12368 5.14893 5.15809 5.17805 Beta virt. eigenvalues -- 5.21127 5.24537 5.29279 5.34004 5.38794 Beta virt. eigenvalues -- 5.39758 5.43101 5.54536 5.61826 5.66116 Beta virt. eigenvalues -- 5.73692 5.80363 5.81728 5.84873 5.90236 Beta virt. eigenvalues -- 6.05165 6.09551 6.20236 6.21360 6.25715 Beta virt. eigenvalues -- 6.26871 6.30429 6.35259 6.37075 6.44485 Beta virt. eigenvalues -- 6.46840 6.51463 6.55503 6.56509 6.57074 Beta virt. eigenvalues -- 6.60240 6.62125 6.63159 6.72299 6.78791 Beta virt. eigenvalues -- 6.81924 6.84256 6.84576 6.86479 6.86953 Beta virt. eigenvalues -- 6.89806 6.91342 6.94468 6.96695 6.98629 Beta virt. eigenvalues -- 6.99805 7.00952 7.02800 7.06695 7.10860 Beta virt. eigenvalues -- 7.14927 7.16852 7.20035 7.20587 7.23966 Beta virt. eigenvalues -- 7.24806 7.31669 7.35945 7.37178 7.47575 Beta virt. eigenvalues -- 7.54813 7.58237 7.67478 7.75959 7.85379 Beta virt. eigenvalues -- 8.16856 8.18063 8.34308 14.22265 14.74842 Beta virt. eigenvalues -- 15.14625 15.22955 15.69421 17.29276 18.10857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087400 0.321475 -0.034976 -0.022178 -0.050392 0.073448 2 H 0.321475 0.395968 -0.051514 0.004371 -0.009624 -0.027671 3 C -0.034976 -0.051514 5.543954 0.454959 0.465845 -0.312021 4 H -0.022178 0.004371 0.454959 0.413540 0.024779 -0.117898 5 H -0.050392 -0.009624 0.465845 0.024779 0.361606 -0.073423 6 C 0.073448 -0.027671 -0.312021 -0.117898 -0.073423 6.313837 7 O -0.004492 0.006281 -0.038720 0.006121 0.002460 0.193322 8 O 0.060598 -0.002546 0.039741 0.010789 0.001221 -0.001352 9 O -0.100316 -0.003665 0.000522 -0.003323 -0.000665 0.002174 10 H -0.002958 0.012039 0.004413 -0.000366 0.000310 -0.000672 11 O 0.070279 0.007254 -0.031714 -0.003961 -0.011159 0.011965 12 H 0.038650 0.001416 -0.004699 -0.002501 -0.000959 -0.000276 7 8 9 10 11 12 1 C -0.004492 0.060598 -0.100316 -0.002958 0.070279 0.038650 2 H 0.006281 -0.002546 -0.003665 0.012039 0.007254 0.001416 3 C -0.038720 0.039741 0.000522 0.004413 -0.031714 -0.004699 4 H 0.006121 0.010789 -0.003323 -0.000366 -0.003961 -0.002501 5 H 0.002460 0.001221 -0.000665 0.000310 -0.011159 -0.000959 6 C 0.193322 -0.001352 0.002174 -0.000672 0.011965 -0.000276 7 O 8.309817 0.005834 0.000887 0.000992 0.001354 -0.000706 8 O 0.005834 8.492320 -0.205913 0.023781 -0.058329 -0.010804 9 O 0.000887 -0.205913 8.385816 0.188042 0.018767 0.007475 10 H 0.000992 0.023781 0.188042 0.590239 -0.002437 -0.001814 11 O 0.001354 -0.058329 0.018767 -0.002437 8.329151 0.200527 12 H -0.000706 -0.010804 0.007475 -0.001814 0.200527 0.640256 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.087409 0.006177 -0.027148 -0.025696 -0.014383 0.028257 2 H 0.006177 0.000907 -0.015817 -0.003838 -0.004518 0.010886 3 C -0.027148 -0.015817 0.208483 0.041308 0.019788 -0.189734 4 H -0.025696 -0.003838 0.041308 0.019850 0.008419 -0.057352 5 H -0.014383 -0.004518 0.019788 0.008419 0.004022 -0.027495 6 C 0.028257 0.010886 -0.189734 -0.057352 -0.027495 1.151825 7 O 0.011044 0.002425 0.004302 0.002580 0.000794 -0.213403 8 O 0.001868 -0.000475 -0.001293 -0.001382 -0.000689 0.003123 9 O 0.000428 0.001375 -0.002468 -0.000348 -0.000156 0.000856 10 H 0.000198 -0.000100 -0.000365 -0.000021 0.000004 0.000227 11 O -0.006360 -0.000848 0.000747 0.000636 0.000729 -0.000877 12 H -0.001374 0.000074 0.001264 0.000843 0.000448 -0.000478 7 8 9 10 11 12 1 C 0.011044 0.001868 0.000428 0.000198 -0.006360 -0.001374 2 H 0.002425 -0.000475 0.001375 -0.000100 -0.000848 0.000074 3 C 0.004302 -0.001293 -0.002468 -0.000365 0.000747 0.001264 4 H 0.002580 -0.001382 -0.000348 -0.000021 0.000636 0.000843 5 H 0.000794 -0.000689 -0.000156 0.000004 0.000729 0.000448 6 C -0.213403 0.003123 0.000856 0.000227 -0.000877 -0.000478 7 O 0.410361 -0.000337 0.000342 -0.000003 0.000676 -0.000193 8 O -0.000337 -0.001454 0.000388 0.000184 -0.000277 -0.000237 9 O 0.000342 0.000388 0.000818 0.000451 -0.000081 -0.000103 10 H -0.000003 0.000184 0.000451 -0.000561 0.000073 -0.000031 11 O 0.000676 -0.000277 -0.000081 0.000073 0.007080 0.002282 12 H -0.000193 -0.000237 -0.000103 -0.000031 0.002282 0.000622 Mulliken charges and spin densities: 1 2 1 C 0.563462 0.060421 2 H 0.346215 -0.003753 3 C -0.035789 0.039067 4 H 0.235668 -0.015001 5 H 0.290001 -0.013037 6 C -0.061433 0.705837 7 O -0.483152 0.218590 8 O -0.355341 -0.000581 9 O -0.289801 0.001502 10 H 0.188431 0.000057 11 O -0.531697 0.003779 12 H 0.133437 0.003118 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.909678 0.056669 3 C 0.489879 0.011029 6 C -0.061433 0.705837 7 O -0.483152 0.218590 8 O -0.355341 -0.000581 9 O -0.101371 0.001559 11 O -0.398260 0.006897 APT charges: 1 1 C 0.853372 2 H -0.055941 3 C -0.013435 4 H 0.055204 5 H 0.050395 6 C 0.383976 7 O -0.468169 8 O -0.360457 9 O -0.302600 10 H 0.255279 11 O -0.669839 12 H 0.272217 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.797431 3 C 0.092163 6 C 0.383976 7 O -0.468169 8 O -0.360457 9 O -0.047321 11 O -0.397623 Electronic spatial extent (au): = 784.9138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8577 Y= 0.2320 Z= -1.1638 Tot= 1.4642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9299 YY= -38.4650 ZZ= -39.7182 XY= 4.7600 XZ= 3.8673 YZ= 0.8904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8922 YY= 2.5727 ZZ= 1.3195 XY= 4.7600 XZ= 3.8673 YZ= 0.8904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.3864 YYY= -21.8230 ZZZ= -1.4788 XYY= -7.1848 XXY= 7.6131 XXZ= -6.5224 XZZ= -4.1880 YZZ= -0.1619 YYZ= -2.3922 XYZ= -2.5286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.4286 YYYY= -248.6429 ZZZZ= -80.6898 XXXY= -10.7057 XXXZ= 7.5737 YYYX= 30.5115 YYYZ= 5.6522 ZZZX= -1.3873 ZZZY= 1.2983 XXYY= -142.0292 XXZZ= -113.1683 YYZZ= -59.2857 XXYZ= -7.7674 YYXZ= 5.7404 ZZXY= -0.9609 N-N= 3.096270093358D+02 E-N=-1.601958677242D+03 KE= 4.158070944902D+02 Exact polarizability: 62.011 1.754 58.536 2.722 4.019 47.533 Approx polarizability: 58.478 1.099 63.612 2.325 6.321 53.988 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02030 22.82340 8.14396 7.61307 2 H(1) -0.00065 -2.90337 -1.03599 -0.96846 3 C(13) 0.12347 138.80199 49.52800 46.29936 4 H(1) -0.00142 -6.34805 -2.26514 -2.11748 5 H(1) -0.00219 -9.79096 -3.49366 -3.26591 6 C(13) 0.30393 341.67874 121.91947 113.97176 7 O(17) 0.05436 -32.94996 -11.75736 -10.99092 8 O(17) 0.00172 -1.04032 -0.37121 -0.34701 9 O(17) 0.00067 -0.40534 -0.14464 -0.13521 10 H(1) -0.00001 -0.05444 -0.01943 -0.01816 11 O(17) 0.02526 -15.31535 -5.46490 -5.10865 12 H(1) 0.00205 9.14571 3.26342 3.05068 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.020714 -0.010630 -0.010083 2 Atom 0.004964 -0.005560 0.000596 3 Atom 0.094175 0.004904 -0.099078 4 Atom -0.000136 -0.007917 0.008052 5 Atom -0.006379 0.021132 -0.014754 6 Atom 0.348531 -0.265015 -0.083517 7 Atom 1.044194 -0.648958 -0.395236 8 Atom 0.008097 -0.002957 -0.005139 9 Atom 0.003486 -0.000121 -0.003366 10 Atom 0.002353 -0.000271 -0.002082 11 Atom 0.016882 -0.011287 -0.005595 12 Atom 0.003347 -0.001430 -0.001917 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.025628 0.029364 0.020029 2 Atom -0.001110 0.006628 0.002901 3 Atom -0.148543 -0.017682 0.011480 4 Atom -0.012156 -0.013972 0.014571 5 Atom -0.009982 0.002172 -0.010454 6 Atom 0.247224 0.416468 0.131932 7 Atom 0.161529 0.751139 0.127622 8 Atom 0.002663 -0.002278 0.000502 9 Atom 0.004781 0.002579 0.002165 10 Atom 0.002117 0.000280 0.000352 11 Atom -0.006547 0.011777 -0.003345 12 Atom -0.000719 0.001605 -0.000015 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0308 -4.132 -1.474 -1.378 -0.1641 -0.5824 0.7961 1 C(13) Bbb -0.0237 -3.185 -1.137 -1.062 -0.6346 0.6803 0.3668 Bcc 0.0545 7.317 2.611 2.441 0.7552 0.4450 0.4812 Baa -0.0080 -4.257 -1.519 -1.420 0.3355 0.7828 -0.5241 2 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 -0.4939 0.6200 0.6097 Bcc 0.0098 5.230 1.866 1.745 0.8022 0.0543 0.5946 Baa -0.1059 -14.210 -5.071 -4.740 0.5922 0.7689 0.2410 3 C(13) Bbb -0.1002 -13.445 -4.798 -4.485 -0.0906 -0.2337 0.9681 Bcc 0.2061 27.656 9.868 9.225 0.8007 -0.5951 -0.0688 Baa -0.0179 -9.556 -3.410 -3.187 0.3705 0.8808 -0.2949 4 H(1) Bbb -0.0105 -5.602 -1.999 -1.869 0.7551 -0.1008 0.6478 Bcc 0.0284 15.158 5.409 5.056 -0.5408 0.4627 0.7024 Baa -0.0176 -9.394 -3.352 -3.133 0.0578 0.2740 0.9600 5 H(1) Bbb -0.0095 -5.049 -1.801 -1.684 0.9547 0.2659 -0.1334 Bcc 0.0271 14.442 5.153 4.817 -0.2918 0.9242 -0.2462 Baa -0.3581 -48.047 -17.144 -16.027 -0.4944 0.7854 0.3725 6 C(13) Bbb -0.3261 -43.761 -15.615 -14.597 -0.2830 -0.5506 0.7853 Bcc 0.6842 91.808 32.759 30.624 0.8219 0.2828 0.4945 Baa -0.7508 54.329 19.386 18.122 -0.2819 -0.5435 0.7906 7 O(17) Bbb -0.6334 45.830 16.353 15.287 -0.2905 0.8338 0.4695 Bcc 1.3842 -100.159 -35.739 -33.409 0.9144 0.0973 0.3930 Baa -0.0059 0.425 0.152 0.142 0.2158 -0.3537 0.9101 8 O(17) Bbb -0.0031 0.228 0.081 0.076 -0.1376 0.9118 0.3869 Bcc 0.0090 -0.653 -0.233 -0.218 0.9667 0.2087 -0.1481 Baa -0.0045 0.323 0.115 0.108 -0.0667 -0.3857 0.9202 9 O(17) Bbb -0.0033 0.242 0.086 0.081 -0.6183 0.7398 0.2653 Bcc 0.0078 -0.564 -0.201 -0.188 0.7831 0.5513 0.2878 Baa -0.0022 -1.149 -0.410 -0.383 0.0531 -0.2410 0.9691 10 H(1) Bbb -0.0014 -0.751 -0.268 -0.251 -0.4900 0.8393 0.2356 Bcc 0.0036 1.901 0.678 0.634 0.8701 0.4873 0.0735 Baa -0.0129 0.936 0.334 0.312 0.1035 0.9573 0.2701 11 O(17) Bbb -0.0105 0.762 0.272 0.254 -0.4270 -0.2025 0.8813 Bcc 0.0235 -1.698 -0.606 -0.566 0.8983 -0.2065 0.3877 Baa -0.0024 -1.282 -0.458 -0.428 -0.2863 -0.1971 0.9377 12 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.0697 0.9717 0.2256 Bcc 0.0039 2.075 0.740 0.692 0.9556 -0.1300 0.2645 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8867 -2.0079 0.0004 0.0011 0.0011 2.1431 Low frequencies --- 67.8708 106.0205 144.2178 Diagonal vibrational polarizability: 29.2440450 30.1649653 55.9766526 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 -- 67.8448 106.0153 144.2158 Red. masses -- 7.3426 5.9598 3.9470 Frc consts -- 0.0199 0.0395 0.0484 IR Inten -- 3.9544 7.8792 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 0.03 -0.01 -0.04 -0.08 -0.01 0.04 -0.06 2 1 0.15 -0.24 0.09 -0.09 0.11 -0.16 -0.04 0.07 -0.08 3 6 -0.03 -0.14 0.16 0.00 0.02 -0.16 0.00 0.05 -0.10 4 1 -0.10 -0.26 0.18 0.00 0.10 -0.17 -0.12 0.54 -0.22 5 1 -0.06 -0.07 0.28 -0.07 0.01 -0.22 0.27 -0.22 -0.50 6 6 0.07 0.00 0.10 0.08 0.11 -0.05 -0.14 -0.24 0.34 7 8 0.27 0.23 -0.24 0.17 -0.04 0.21 0.02 0.08 -0.12 8 8 -0.13 -0.03 0.08 0.13 -0.16 -0.17 0.10 -0.01 -0.05 9 8 -0.26 0.14 0.11 -0.22 0.21 0.05 0.03 0.02 0.06 10 1 -0.42 0.06 0.14 -0.50 0.18 -0.27 0.00 0.03 -0.04 11 8 0.09 -0.10 -0.20 -0.09 -0.10 0.17 -0.05 0.00 0.04 12 1 0.11 -0.13 -0.22 -0.15 -0.15 0.33 -0.06 -0.02 0.07 4 5 6 A A A Frequencies -- 191.7288 279.0269 291.6009 Red. masses -- 5.5011 1.7987 1.5660 Frc consts -- 0.1191 0.0825 0.0785 IR Inten -- 1.4936 7.1273 41.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.01 0.01 -0.04 0.10 -0.03 0.04 -0.05 2 1 -0.35 -0.03 -0.02 0.03 -0.13 0.13 -0.02 0.06 -0.06 3 6 -0.02 -0.08 -0.17 0.05 0.04 -0.05 -0.03 -0.04 0.03 4 1 0.03 0.13 -0.21 0.14 0.29 -0.09 -0.08 -0.21 0.06 5 1 -0.01 -0.16 -0.33 0.03 -0.07 -0.29 -0.01 0.04 0.20 6 6 0.04 -0.03 -0.01 0.03 0.00 -0.01 -0.01 -0.01 0.00 7 8 0.33 -0.03 0.04 0.00 0.00 -0.01 0.04 -0.02 0.01 8 8 -0.22 0.08 0.04 -0.09 0.02 0.12 0.01 0.02 -0.04 9 8 -0.02 -0.17 -0.06 0.01 0.05 -0.09 -0.01 -0.07 0.12 10 1 0.10 -0.24 0.33 0.19 0.31 -0.61 0.25 0.35 -0.80 11 8 0.03 0.19 0.13 -0.01 -0.07 -0.01 0.01 0.07 -0.04 12 1 -0.06 0.40 0.13 -0.11 -0.26 0.36 -0.08 0.03 0.17 7 8 9 A A A Frequencies -- 342.8285 364.5831 518.1760 Red. masses -- 5.4859 1.1037 4.7615 Frc consts -- 0.3799 0.0864 0.7533 IR Inten -- 9.6941 167.5818 22.8070 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.15 -0.01 -0.02 0.01 0.04 0.06 0.16 0.06 2 1 0.01 -0.14 -0.02 -0.01 0.02 0.04 0.26 0.29 0.03 3 6 0.00 0.06 -0.09 0.01 0.01 -0.01 0.24 0.13 0.10 4 1 -0.05 0.41 -0.17 0.07 0.09 -0.02 0.42 0.35 0.08 5 1 -0.13 -0.06 -0.42 0.01 -0.03 -0.10 0.32 0.00 -0.13 6 6 0.01 0.15 0.05 0.00 0.00 -0.02 0.24 -0.03 0.03 7 8 -0.20 0.15 0.03 0.02 -0.01 0.00 -0.04 -0.02 -0.02 8 8 -0.05 -0.16 -0.04 0.00 -0.02 0.02 -0.10 -0.01 -0.13 9 8 -0.13 -0.15 0.05 0.00 0.01 0.01 -0.17 -0.19 0.05 10 1 -0.09 -0.03 -0.25 0.06 0.13 -0.28 -0.09 -0.16 0.08 11 8 0.33 0.08 0.05 -0.03 -0.01 0.03 -0.14 0.01 -0.05 12 1 0.21 0.39 0.05 0.29 0.23 -0.86 -0.05 -0.28 -0.01 10 11 12 A A A Frequencies -- 584.8833 694.8265 787.1984 Red. masses -- 6.1803 6.7208 2.2225 Frc consts -- 1.2457 1.9117 0.8114 IR Inten -- 27.2835 15.7023 10.6168 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.27 -0.20 -0.08 0.00 0.01 0.04 -0.04 2 1 -0.06 -0.11 -0.28 -0.55 -0.16 -0.01 -0.17 -0.12 0.01 3 6 0.08 -0.09 -0.11 0.06 -0.24 -0.09 0.08 0.19 -0.14 4 1 -0.28 -0.41 -0.09 -0.08 -0.22 -0.11 -0.08 -0.54 -0.01 5 1 0.06 0.09 0.27 -0.01 -0.18 0.01 0.06 0.51 0.53 6 6 0.17 0.03 0.12 0.42 0.02 0.16 -0.02 -0.06 0.06 7 8 -0.11 0.08 0.01 -0.16 0.09 0.00 0.01 -0.01 -0.01 8 8 -0.16 0.29 -0.05 0.08 -0.12 0.09 0.00 -0.09 0.12 9 8 0.01 -0.01 0.03 0.08 0.08 -0.03 -0.05 -0.03 -0.04 10 1 0.26 0.15 -0.06 -0.06 0.02 -0.04 -0.08 -0.04 -0.04 11 8 0.00 -0.23 0.22 -0.15 0.18 -0.11 0.00 0.01 0.00 12 1 0.15 -0.07 -0.23 -0.23 0.23 0.00 0.00 0.03 -0.02 13 14 15 A A A Frequencies -- 884.2571 1010.4318 1035.3799 Red. masses -- 3.7855 5.7295 2.2011 Frc consts -- 1.7439 3.4465 1.3903 IR Inten -- 1.5575 19.9999 48.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.03 0.10 0.14 -0.15 0.07 0.05 0.20 2 1 0.06 -0.05 -0.02 0.02 0.03 -0.10 0.18 0.20 0.15 3 6 -0.24 0.25 0.10 -0.12 -0.10 0.07 -0.09 -0.07 -0.16 4 1 -0.51 0.30 0.05 -0.58 0.31 -0.08 0.08 -0.32 -0.08 5 1 -0.53 0.23 -0.10 0.23 -0.30 -0.16 -0.66 0.13 -0.04 6 6 0.26 -0.11 0.02 0.05 0.03 -0.05 0.03 -0.03 0.06 7 8 0.02 -0.12 -0.07 -0.01 -0.02 0.00 -0.01 0.01 0.00 8 8 -0.01 0.02 -0.03 0.25 0.10 0.26 0.05 0.07 -0.06 9 8 0.03 0.02 0.01 -0.25 -0.14 -0.16 -0.05 -0.03 -0.01 10 1 0.02 0.02 0.00 0.06 -0.02 -0.07 0.06 0.00 0.04 11 8 0.04 -0.01 0.02 -0.01 0.02 0.02 0.01 0.02 -0.01 12 1 -0.06 0.20 0.03 0.09 -0.17 -0.04 0.21 -0.42 -0.06 16 17 18 A A A Frequencies -- 1055.6143 1127.4741 1218.1310 Red. masses -- 3.6309 5.6953 1.3255 Frc consts -- 2.3838 4.2656 1.1588 IR Inten -- 21.3935 102.7676 71.6763 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.23 -0.07 0.35 -0.33 -0.09 0.00 0.07 -0.11 2 1 0.15 0.23 -0.07 0.52 -0.17 -0.12 0.43 0.20 -0.09 3 6 -0.11 -0.08 -0.05 0.08 0.02 0.03 -0.03 -0.03 0.00 4 1 -0.51 0.09 -0.14 -0.13 -0.01 0.00 0.60 -0.08 0.09 5 1 0.17 -0.15 -0.05 -0.49 0.08 -0.14 -0.41 0.01 -0.13 6 6 0.05 0.01 -0.02 -0.08 0.00 -0.01 0.01 -0.01 0.03 7 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 8 8 -0.18 -0.18 0.05 -0.03 0.00 0.04 -0.01 -0.03 0.07 9 8 0.12 0.05 0.07 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.16 -0.05 0.00 -0.01 0.01 -0.05 -0.05 -0.01 -0.02 11 8 0.00 0.04 0.02 -0.23 0.26 0.04 0.00 -0.04 0.00 12 1 0.25 -0.53 -0.07 -0.08 -0.02 -0.08 -0.19 0.38 0.06 19 20 21 A A A Frequencies -- 1266.7673 1320.2230 1387.5034 Red. masses -- 1.2362 1.4285 1.1134 Frc consts -- 1.1688 1.4669 1.2629 IR Inten -- 1.4620 68.4643 12.5360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.08 0.01 -0.06 -0.04 -0.01 -0.07 0.01 2 1 0.60 0.02 0.16 -0.07 -0.14 -0.03 -0.08 0.70 -0.33 3 6 -0.07 0.00 -0.08 -0.15 0.05 0.00 0.00 0.02 0.00 4 1 -0.17 -0.11 -0.07 0.67 -0.17 0.14 -0.03 -0.05 0.01 5 1 0.55 -0.07 0.13 0.46 -0.11 0.00 0.10 -0.01 -0.01 6 6 0.03 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 7 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.01 -0.02 0.01 0.01 0.00 -0.01 -0.03 0.02 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 10 1 0.04 0.01 0.02 -0.02 -0.01 -0.02 0.52 0.22 0.24 11 8 -0.02 -0.01 0.00 0.01 0.05 0.02 0.01 0.00 -0.02 12 1 -0.21 0.42 0.06 0.21 -0.41 -0.05 0.02 -0.04 0.00 22 23 24 A A A Frequencies -- 1414.0458 1431.9789 1458.9827 Red. masses -- 1.1789 1.1053 1.5437 Frc consts -- 1.3888 1.3354 1.9361 IR Inten -- 74.0306 18.5558 10.9584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 -0.05 -0.02 -0.02 0.18 0.01 0.06 2 1 0.08 0.54 -0.22 0.23 -0.03 0.02 -0.68 0.12 -0.12 3 6 0.01 0.01 -0.01 0.00 -0.06 -0.03 -0.08 -0.03 -0.02 4 1 -0.08 0.02 -0.02 0.14 0.64 -0.13 0.24 0.27 -0.03 5 1 0.07 0.02 0.06 -0.05 0.29 0.60 0.04 0.08 0.26 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.05 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.01 9 8 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.67 -0.28 -0.30 0.10 0.04 0.05 -0.13 -0.05 -0.07 11 8 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.03 12 1 0.05 -0.10 -0.01 0.09 -0.16 -0.02 -0.22 0.42 0.04 25 26 27 A A A Frequencies -- 1960.6344 3038.5718 3092.9157 Red. masses -- 12.4714 1.0848 1.0612 Frc consts -- 28.2462 5.9011 5.9809 IR Inten -- 133.7844 29.1136 0.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 -0.03 -0.08 0.00 0.00 0.00 2 1 -0.05 0.00 0.03 -0.15 0.38 0.91 -0.01 0.01 0.03 3 6 0.00 -0.03 -0.02 0.00 0.00 0.01 -0.01 -0.06 -0.03 4 1 0.11 -0.17 0.05 0.01 -0.01 -0.06 -0.09 0.11 0.66 5 1 0.09 -0.07 -0.10 0.00 0.01 -0.01 0.17 0.63 -0.33 6 6 -0.06 0.65 0.43 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.03 -0.46 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3138.8652 3822.3341 3874.7827 Red. masses -- 1.1010 1.0683 1.0657 Frc consts -- 6.3915 9.1964 9.4273 IR Inten -- 0.5691 45.1844 54.1408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.09 0.15 0.71 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.16 -0.59 0.28 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.43 0.86 0.28 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.02 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.85 -0.32 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 105.01878 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 434.15145 931.505831240.88081 X 0.99955 0.02665 0.01390 Y -0.02687 0.99952 0.01554 Z -0.01348 -0.01591 0.99978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19950 0.09298 0.06980 Rotational constants (GHZ): 4.15694 1.93744 1.45440 Zero-point vibrational energy 226763.0 (Joules/Mol) 54.19767 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.61 152.53 207.49 275.85 401.46 (Kelvin) 419.55 493.25 524.55 745.54 841.52 999.70 1132.60 1272.25 1453.78 1489.68 1518.79 1622.18 1752.62 1822.59 1899.50 1996.31 2034.49 2060.30 2099.15 2820.91 4371.82 4450.01 4516.12 5499.48 5574.94 Zero-point correction= 0.086369 (Hartree/Particle) Thermal correction to Energy= 0.094363 Thermal correction to Enthalpy= 0.095307 Thermal correction to Gibbs Free Energy= 0.053019 Sum of electronic and zero-point Energies= -418.011153 Sum of electronic and thermal Energies= -418.003160 Sum of electronic and thermal Enthalpies= -418.002216 Sum of electronic and thermal Free Energies= -418.044503 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.214 26.667 89.002 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.709 Vibrational 57.436 20.705 20.052 Vibration 1 0.598 1.970 4.215 Vibration 2 0.605 1.944 3.341 Vibration 3 0.616 1.909 2.747 Vibration 4 0.634 1.851 2.211 Vibration 5 0.679 1.712 1.540 Vibration 6 0.687 1.689 1.465 Vibration 7 0.722 1.590 1.199 Vibration 8 0.738 1.545 1.102 Vibration 9 0.873 1.210 0.614 Vibration 10 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.410100D-24 -24.387110 -56.153397 Total V=0 0.218781D+16 15.340010 35.321678 Vib (Bot) 0.191152D-37 -37.718621 -86.850335 Vib (Bot) 1 0.304080D+01 0.482987 1.112120 Vib (Bot) 2 0.193352D+01 0.286348 0.659340 Vib (Bot) 3 0.140832D+01 0.148700 0.342394 Vib (Bot) 4 0.104321D+01 0.018373 0.042306 Vib (Bot) 5 0.689397D+00 -0.161530 -0.371937 Vib (Bot) 6 0.655231D+00 -0.183605 -0.422767 Vib (Bot) 7 0.540656D+00 -0.267079 -0.614973 Vib (Bot) 8 0.501200D+00 -0.299989 -0.690750 Vib (Bot) 9 0.312025D+00 -0.505811 -1.164673 Vib (Bot) 10 0.259259D+00 -0.586266 -1.349928 Vib (V=0) 0.101976D+03 2.008499 4.624740 Vib (V=0) 1 0.358163D+01 0.554081 1.275818 Vib (V=0) 2 0.249712D+01 0.397439 0.915137 Vib (V=0) 3 0.199444D+01 0.299821 0.690364 Vib (V=0) 4 0.165685D+01 0.219282 0.504916 Vib (V=0) 5 0.135163D+01 0.130857 0.301309 Vib (V=0) 6 0.132421D+01 0.121958 0.280819 Vib (V=0) 7 0.123642D+01 0.092165 0.212217 Vib (V=0) 8 0.120796D+01 0.082051 0.188929 Vib (V=0) 9 0.108937D+01 0.037176 0.085601 Vib (V=0) 10 0.106322D+01 0.026623 0.061301 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.253586D+06 5.404125 12.443457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000081 0.000000130 -0.000000143 2 1 -0.000000079 -0.000001033 0.000000052 3 6 -0.000000420 0.000000692 -0.000000870 4 1 -0.000000212 0.000001465 -0.000000432 5 1 -0.000000814 0.000000467 -0.000001406 6 6 0.000000037 0.000000501 -0.000000774 7 8 0.000000171 0.000000402 0.000000553 8 8 0.000000418 0.000000133 0.000000528 9 8 0.000000557 -0.000000861 0.000001442 10 1 0.000001149 -0.000000507 0.000001830 11 8 -0.000000580 -0.000000410 -0.000000525 12 1 -0.000000146 -0.000000980 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 RMS 0.000000735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000448 RMS 0.000000131 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 --- 0.00151 0.00373 0.00422 0.00913 0.01118 Eigenvalues --- 0.03769 0.04177 0.05489 0.07353 0.09087 Eigenvalues --- 0.09578 0.11878 0.15424 0.16465 0.18111 Eigenvalues --- 0.18854 0.19674 0.21946 0.26431 0.28166 Eigenvalues --- 0.30253 0.32357 0.32690 0.34284 0.34817 Eigenvalues --- 0.42044 0.44139 0.52391 0.54173 0.99887 Angle between quadratic step and forces= 72.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R2 2.87140 0.00000 0.00000 0.00000 0.00000 2.87140 R3 2.66282 0.00000 0.00000 0.00000 0.00000 2.66282 R4 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R5 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R6 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R7 2.85073 0.00000 0.00000 0.00000 0.00000 2.85073 R8 2.22133 0.00000 0.00000 0.00000 0.00000 2.22133 R9 2.69060 0.00000 0.00000 0.00000 0.00000 2.69060 R10 1.82036 0.00000 0.00000 0.00000 0.00000 1.82036 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.94541 0.00000 0.00000 0.00000 0.00000 1.94541 A2 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A3 1.94025 0.00000 0.00000 0.00000 0.00000 1.94025 A4 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A5 1.88541 0.00000 0.00000 0.00000 0.00000 1.88541 A6 1.96189 0.00000 0.00000 0.00000 0.00000 1.96189 A7 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A8 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A9 1.99197 0.00000 0.00000 0.00000 0.00000 1.99197 A10 1.86154 0.00000 0.00000 0.00000 0.00000 1.86154 A11 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A12 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A13 2.24845 0.00000 0.00000 0.00000 0.00000 2.24845 A14 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A15 1.76904 0.00000 0.00000 0.00000 0.00000 1.76904 A16 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 D1 -2.91641 0.00000 0.00000 0.00000 0.00000 -2.91641 D2 1.32335 0.00000 0.00000 0.00000 0.00000 1.32334 D3 -0.76815 0.00000 0.00000 -0.00001 -0.00001 -0.76816 D4 -0.87023 0.00000 0.00000 -0.00001 -0.00001 -0.87024 D5 -2.91367 0.00000 0.00000 0.00000 0.00000 -2.91367 D6 1.27802 0.00000 0.00000 -0.00001 -0.00001 1.27801 D7 1.23031 0.00000 0.00000 0.00000 0.00000 1.23030 D8 -0.81313 0.00000 0.00000 0.00000 0.00000 -0.81313 D9 -2.90462 0.00000 0.00000 -0.00001 -0.00001 -2.90463 D10 -0.91212 0.00000 0.00000 0.00001 0.00001 -0.91211 D11 -2.99562 0.00000 0.00000 0.00001 0.00001 -2.99561 D12 1.23809 0.00000 0.00000 0.00001 0.00001 1.23809 D13 1.00362 0.00000 0.00000 0.00000 0.00000 1.00362 D14 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D15 -1.11805 0.00000 0.00000 0.00000 0.00000 -1.11805 D16 0.14848 0.00000 0.00000 -0.00002 -0.00002 0.14846 D17 2.31031 0.00000 0.00000 -0.00003 -0.00003 2.31028 D18 -1.96665 0.00000 0.00000 -0.00003 -0.00003 -1.96668 D19 1.87109 0.00000 0.00000 -0.00002 -0.00002 1.87107 Item Value Threshold Converged? 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 11 hours 24 minutes 57.0 seconds. File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 21:43:05 2016.