Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496644/Gau-33912.inp" -scrdir="/scratch/2496644/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 33928. 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 0.17036 1.09758 0.78637 H 0 0.02835 0.84166 -0.26761 C 0 1.36096 2.04531 0.96499 H 0 1.56867 2.23492 2.02611 H 0 1.11993 3.00136 0.48184 C 0 2.6222 1.53206 0.28334 O 0 3.74937 1.76284 0.57559 O 0 0.42955 -0.17925 1.36363 O 0 0.59754 0.03851 2.80286 H 0 -0.01797 -0.63872 3.13614 O 0 -1.02862 1.65936 1.23526 H 0 -0.92985 1.86907 2.17968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(1,3) 1.5322 estimate D2E/DX2 ! ! R3 R(1,8) 1.425 estimate D2E/DX2 ! ! R4 R(1,11) 1.3981 estimate D2E/DX2 ! ! R5 R(3,4) 1.0978 estimate D2E/DX2 ! ! R6 R(3,5) 1.098 estimate D2E/DX2 ! ! R7 R(3,6) 1.5228 estimate D2E/DX2 ! ! R8 R(6,7) 1.1871 estimate D2E/DX2 ! ! R9 R(8,9) 1.4653 estimate D2E/DX2 ! ! R10 R(9,10) 0.9739 estimate D2E/DX2 ! ! R11 R(11,12) 0.9725 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.9725 estimate D2E/DX2 ! ! A2 A(2,1,8) 101.7891 estimate D2E/DX2 ! ! A3 A(2,1,11) 106.9803 estimate D2E/DX2 ! ! A4 A(3,1,8) 111.4481 estimate D2E/DX2 ! ! A5 A(3,1,11) 112.3594 estimate D2E/DX2 ! ! A6 A(8,1,11) 112.7025 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.5031 estimate D2E/DX2 ! ! A8 A(1,3,5) 108.4639 estimate D2E/DX2 ! ! A9 A(1,3,6) 112.5157 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.4506 estimate D2E/DX2 ! ! A11 A(4,3,6) 109.5241 estimate D2E/DX2 ! ! A12 A(5,3,6) 106.1604 estimate D2E/DX2 ! ! A13 A(3,6,7) 127.6419 estimate D2E/DX2 ! ! A14 A(1,8,9) 106.5937 estimate D2E/DX2 ! ! A15 A(8,9,10) 99.226 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.1423 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -174.7825 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 65.8658 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -51.2671 estimate D2E/DX2 ! ! D4 D(8,1,3,4) -62.0967 estimate D2E/DX2 ! ! D5 D(8,1,3,5) 178.5516 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 61.4186 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 65.4909 estimate D2E/DX2 ! ! D8 D(11,1,3,5) -53.8608 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -170.9937 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -178.2907 estimate D2E/DX2 ! ! D11 D(3,1,8,9) 63.3608 estimate D2E/DX2 ! ! D12 D(11,1,8,9) -64.0413 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 178.3205 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -59.6562 estimate D2E/DX2 ! ! D15 D(8,1,11,12) 67.2626 estimate D2E/DX2 ! ! D16 D(1,3,6,7) -153.2001 estimate D2E/DX2 ! ! D17 D(4,3,6,7) -28.5895 estimate D2E/DX2 ! ! D18 D(5,3,6,7) 88.3058 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 129.4393 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 0.170365 1.097576 0.786368 2 1 0 0.028354 0.841663 -0.267606 3 6 0 1.360962 2.045306 0.964988 4 1 0 1.568669 2.234918 2.026111 5 1 0 1.119929 3.001356 0.481837 6 6 0 2.622198 1.532060 0.283342 7 8 0 3.749371 1.762841 0.575590 8 8 0 0.429554 -0.179253 1.363635 9 8 0 0.597536 0.038510 2.802858 10 1 0 -0.017966 -0.638724 3.136144 11 8 0 -1.028618 1.659359 1.235264 12 1 0 -0.929855 1.869070 2.179683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093856 0.000000 3 C 1.532194 2.178047 0.000000 4 H 2.187639 3.094329 1.097760 0.000000 5 H 2.149137 2.533274 1.097981 1.781454 0.000000 6 C 2.540334 2.740113 1.522753 2.154339 2.110697 7 O 3.646408 3.924986 2.436373 2.661265 2.908036 8 O 1.425029 1.965751 2.444402 2.750396 3.372011 9 O 2.317397 3.224403 2.826273 2.524014 3.799801 10 H 2.927739 3.712036 3.717442 3.465170 4.646540 11 O 1.398094 2.011078 2.435590 2.775357 2.642889 12 H 1.935720 2.821870 2.598920 2.529832 2.892467 6 7 8 9 10 6 C 0.000000 7 O 1.187092 0.000000 8 O 2.983842 3.926058 0.000000 9 O 3.560605 4.227069 1.465265 0.000000 10 H 4.452106 5.149445 1.884987 0.973944 0.000000 11 O 3.775026 4.824423 2.350156 2.780086 3.148959 12 H 4.040639 4.947682 2.590280 2.464187 2.834676 11 12 11 O 0.000000 12 H 0.972450 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 -0.636436 -0.588089 0.430158 2 1 0 -0.493190 -1.028759 1.421022 3 6 0 0.649009 -0.673881 -0.399234 4 1 0 0.543593 -0.153110 -1.359839 5 1 0 0.863813 -1.731901 -0.599277 6 6 0 1.860573 -0.128768 0.344903 7 8 0 2.846311 0.341091 -0.120652 8 8 0 -0.957572 0.761641 0.755443 9 8 0 -1.214273 1.448141 -0.513346 10 1 0 -2.071585 1.857453 -0.298762 11 8 0 -1.701957 -1.267023 -0.168490 12 1 0 -1.861584 -0.870047 -1.041753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4557399 1.6862566 1.3917424 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 304.8241337601 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 = 304.8194299938 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.17D-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) = -418.093572505 A.U. after 17 cycles NFock= 17 Conv=0.10D-07 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, 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 -- -19.33784 -19.33560 -19.30372 -19.28552 -10.41799 Alpha occ. eigenvalues -- -10.39251 -10.33379 -1.25078 -1.19926 -1.15949 Alpha occ. eigenvalues -- -1.03718 -0.89545 -0.76159 -0.67101 -0.64259 Alpha occ. eigenvalues -- -0.62904 -0.60221 -0.57790 -0.55409 -0.54982 Alpha occ. eigenvalues -- -0.51459 -0.50149 -0.48368 -0.46880 -0.44281 Alpha occ. eigenvalues -- -0.40468 -0.37904 -0.28935 Alpha virt. eigenvalues -- 0.02146 0.03345 0.03767 0.03892 0.05055 Alpha virt. eigenvalues -- 0.05775 0.06449 0.07606 0.09757 0.10079 Alpha virt. eigenvalues -- 0.10435 0.11257 0.11701 0.12581 0.12630 Alpha virt. eigenvalues -- 0.13134 0.14409 0.15213 0.15602 0.16214 Alpha virt. eigenvalues -- 0.16773 0.19008 0.19629 0.20187 0.21726 Alpha virt. eigenvalues -- 0.22294 0.22930 0.23402 0.23751 0.24193 Alpha virt. eigenvalues -- 0.25099 0.25293 0.25640 0.26763 0.28288 Alpha virt. eigenvalues -- 0.28478 0.28992 0.29855 0.30998 0.31405 Alpha virt. eigenvalues -- 0.31916 0.32769 0.33345 0.33995 0.35606 Alpha virt. eigenvalues -- 0.35896 0.36868 0.37775 0.38188 0.38911 Alpha virt. eigenvalues -- 0.39753 0.40131 0.40902 0.41478 0.42364 Alpha virt. eigenvalues -- 0.43197 0.44267 0.44433 0.45723 0.46593 Alpha virt. eigenvalues -- 0.47385 0.47903 0.48402 0.49282 0.50228 Alpha virt. eigenvalues -- 0.51549 0.51870 0.52714 0.53869 0.54668 Alpha virt. eigenvalues -- 0.55145 0.55969 0.58580 0.59107 0.61497 Alpha virt. eigenvalues -- 0.62600 0.63686 0.65535 0.65960 0.66897 Alpha virt. eigenvalues -- 0.67616 0.69312 0.70227 0.71244 0.72513 Alpha virt. eigenvalues -- 0.73037 0.74180 0.74991 0.76404 0.77403 Alpha virt. eigenvalues -- 0.78124 0.78826 0.79555 0.80335 0.81389 Alpha virt. eigenvalues -- 0.81965 0.84135 0.84405 0.85930 0.86310 Alpha virt. eigenvalues -- 0.86736 0.87505 0.89819 0.91078 0.91911 Alpha virt. eigenvalues -- 0.92328 0.93580 0.94060 0.95049 0.96676 Alpha virt. eigenvalues -- 0.97418 0.98452 0.99036 0.99200 1.00156 Alpha virt. eigenvalues -- 1.00597 1.02778 1.02986 1.03271 1.04866 Alpha virt. eigenvalues -- 1.06091 1.06380 1.08039 1.08935 1.10242 Alpha virt. eigenvalues -- 1.11220 1.11967 1.13824 1.13883 1.15480 Alpha virt. eigenvalues -- 1.16571 1.17379 1.19081 1.19716 1.20531 Alpha virt. eigenvalues -- 1.23250 1.24658 1.26076 1.28947 1.29142 Alpha virt. eigenvalues -- 1.30536 1.31616 1.32709 1.34081 1.35121 Alpha virt. eigenvalues -- 1.35955 1.36530 1.37477 1.39599 1.40830 Alpha virt. eigenvalues -- 1.42149 1.43268 1.43703 1.44756 1.46609 Alpha virt. eigenvalues -- 1.47556 1.49540 1.50949 1.51766 1.52384 Alpha virt. eigenvalues -- 1.54750 1.54964 1.55378 1.56544 1.58208 Alpha virt. eigenvalues -- 1.58984 1.60533 1.61600 1.62628 1.63717 Alpha virt. eigenvalues -- 1.66251 1.67723 1.68854 1.70681 1.72513 Alpha virt. eigenvalues -- 1.73587 1.75476 1.76660 1.78698 1.79452 Alpha virt. eigenvalues -- 1.81252 1.82189 1.84208 1.86117 1.87351 Alpha virt. eigenvalues -- 1.89191 1.90827 1.91638 1.93639 1.96436 Alpha virt. eigenvalues -- 1.97845 1.99481 1.99623 2.03830 2.06111 Alpha virt. eigenvalues -- 2.07704 2.09931 2.11752 2.12638 2.13849 Alpha virt. eigenvalues -- 2.15519 2.19351 2.19637 2.21576 2.24037 Alpha virt. eigenvalues -- 2.25494 2.26775 2.28438 2.29883 2.31725 Alpha virt. eigenvalues -- 2.32763 2.34233 2.35647 2.37556 2.38751 Alpha virt. eigenvalues -- 2.41364 2.42326 2.43992 2.45319 2.45745 Alpha virt. eigenvalues -- 2.49562 2.50535 2.56041 2.59143 2.59961 Alpha virt. eigenvalues -- 2.61898 2.64120 2.67437 2.67823 2.68256 Alpha virt. eigenvalues -- 2.70179 2.71636 2.73845 2.74923 2.76923 Alpha virt. eigenvalues -- 2.78878 2.80184 2.80719 2.83547 2.85603 Alpha virt. eigenvalues -- 2.89461 2.89987 2.91343 2.92344 2.94898 Alpha virt. eigenvalues -- 2.98210 3.00998 3.03043 3.03966 3.07669 Alpha virt. eigenvalues -- 3.12648 3.13542 3.16447 3.19564 3.23487 Alpha virt. eigenvalues -- 3.24813 3.30828 3.33132 3.34364 3.35520 Alpha virt. eigenvalues -- 3.38395 3.41857 3.43189 3.43718 3.46681 Alpha virt. eigenvalues -- 3.48268 3.49616 3.51745 3.53850 3.54888 Alpha virt. eigenvalues -- 3.59880 3.61365 3.63930 3.64978 3.66385 Alpha virt. eigenvalues -- 3.69526 3.70550 3.73088 3.75221 3.76082 Alpha virt. eigenvalues -- 3.78404 3.82933 3.86232 3.87999 3.90044 Alpha virt. eigenvalues -- 3.94563 3.96704 3.97637 4.01238 4.03265 Alpha virt. eigenvalues -- 4.03852 4.05027 4.07792 4.09597 4.16377 Alpha virt. eigenvalues -- 4.17226 4.21101 4.22851 4.23944 4.26374 Alpha virt. eigenvalues -- 4.27676 4.30191 4.31168 4.34954 4.35824 Alpha virt. eigenvalues -- 4.38826 4.39203 4.41799 4.42912 4.49581 Alpha virt. eigenvalues -- 4.52845 4.53173 4.60557 4.62661 4.64522 Alpha virt. eigenvalues -- 4.66610 4.68967 4.70710 4.71623 4.75146 Alpha virt. eigenvalues -- 4.80041 4.81469 4.83537 4.85586 4.95621 Alpha virt. eigenvalues -- 4.98274 5.00962 5.04754 5.05904 5.08582 Alpha virt. eigenvalues -- 5.10278 5.11475 5.14251 5.19336 5.21491 Alpha virt. eigenvalues -- 5.23774 5.27620 5.29769 5.30806 5.35748 Alpha virt. eigenvalues -- 5.46730 5.49478 5.57075 5.59449 5.71836 Alpha virt. eigenvalues -- 5.77341 5.82462 5.83899 5.91208 6.05054 Alpha virt. eigenvalues -- 6.09951 6.19702 6.20788 6.21980 6.23989 Alpha virt. eigenvalues -- 6.26429 6.31810 6.35477 6.43636 6.48492 Alpha virt. eigenvalues -- 6.51431 6.54361 6.54765 6.56295 6.57532 Alpha virt. eigenvalues -- 6.62232 6.63959 6.72723 6.75007 6.77538 Alpha virt. eigenvalues -- 6.79169 6.80398 6.81875 6.83527 6.84195 Alpha virt. eigenvalues -- 6.85702 6.89381 6.93038 6.93563 6.96031 Alpha virt. eigenvalues -- 7.01125 7.03041 7.04849 7.08697 7.10522 Alpha virt. eigenvalues -- 7.13330 7.17917 7.19894 7.20496 7.24467 Alpha virt. eigenvalues -- 7.29535 7.31756 7.32190 7.44492 7.49524 Alpha virt. eigenvalues -- 7.50910 7.63533 7.76679 7.84920 8.06447 Alpha virt. eigenvalues -- 8.13103 8.31856 14.27467 14.71484 14.88308 Alpha virt. eigenvalues -- 15.10783 15.87289 17.03685 18.02558 Beta occ. eigenvalues -- -19.33781 -19.33557 -19.29651 -19.28548 -10.41804 Beta occ. eigenvalues -- -10.38416 -10.33079 -1.25072 -1.18223 -1.15937 Beta occ. eigenvalues -- -1.03701 -0.88574 -0.75800 -0.65816 -0.64210 Beta occ. eigenvalues -- -0.61958 -0.59762 -0.56408 -0.54820 -0.54033 Beta occ. eigenvalues -- -0.49841 -0.48087 -0.47785 -0.45605 -0.44211 Beta occ. eigenvalues -- -0.40110 -0.37883 Beta virt. eigenvalues -- -0.00724 0.02362 0.04143 0.04514 0.04934 Beta virt. eigenvalues -- 0.05424 0.06433 0.06710 0.08180 0.10384 Beta virt. eigenvalues -- 0.10542 0.11093 0.11562 0.12142 0.12828 Beta virt. eigenvalues -- 0.13120 0.13874 0.14717 0.15554 0.15982 Beta virt. eigenvalues -- 0.16443 0.17031 0.19674 0.19861 0.20388 Beta virt. eigenvalues -- 0.21932 0.22475 0.23161 0.24047 0.24109 Beta virt. eigenvalues -- 0.24610 0.25468 0.25552 0.25991 0.27172 Beta virt. eigenvalues -- 0.28512 0.28813 0.29178 0.29918 0.31211 Beta virt. eigenvalues -- 0.31516 0.32089 0.33033 0.33696 0.34182 Beta virt. eigenvalues -- 0.35918 0.36026 0.37024 0.37899 0.38307 Beta virt. eigenvalues -- 0.39083 0.40144 0.40417 0.40954 0.41872 Beta virt. eigenvalues -- 0.42481 0.43463 0.44502 0.44963 0.45952 Beta virt. eigenvalues -- 0.46741 0.47444 0.48026 0.48590 0.49441 Beta virt. eigenvalues -- 0.50588 0.51665 0.51980 0.52829 0.54090 Beta virt. eigenvalues -- 0.54995 0.55386 0.56077 0.58641 0.59220 Beta virt. eigenvalues -- 0.61719 0.62943 0.64086 0.65666 0.66503 Beta virt. eigenvalues -- 0.67046 0.67730 0.69589 0.70356 0.71329 Beta virt. eigenvalues -- 0.72635 0.73176 0.74276 0.75234 0.76514 Beta virt. eigenvalues -- 0.77507 0.78189 0.78828 0.79778 0.80456 Beta virt. eigenvalues -- 0.81578 0.82088 0.84330 0.84733 0.85970 Beta virt. eigenvalues -- 0.86457 0.86796 0.87601 0.89908 0.91145 Beta virt. eigenvalues -- 0.91968 0.92559 0.93897 0.94127 0.95226 Beta virt. eigenvalues -- 0.96911 0.97636 0.98675 0.99101 0.99335 Beta virt. eigenvalues -- 1.00236 1.00705 1.02847 1.03295 1.03405 Beta virt. eigenvalues -- 1.04952 1.06252 1.06796 1.08380 1.09144 Beta virt. eigenvalues -- 1.10395 1.11298 1.12211 1.13869 1.13976 Beta virt. eigenvalues -- 1.15589 1.16622 1.17621 1.19176 1.19952 Beta virt. eigenvalues -- 1.20582 1.23384 1.24799 1.26143 1.29057 Beta virt. eigenvalues -- 1.29237 1.30627 1.31688 1.33062 1.34143 Beta virt. eigenvalues -- 1.35511 1.36146 1.36715 1.37593 1.39766 Beta virt. eigenvalues -- 1.40991 1.42238 1.43480 1.43773 1.44843 Beta virt. eigenvalues -- 1.46853 1.47643 1.49682 1.51166 1.51816 Beta virt. eigenvalues -- 1.52496 1.54895 1.55008 1.56013 1.56816 Beta virt. eigenvalues -- 1.58361 1.59189 1.60625 1.61856 1.62873 Beta virt. eigenvalues -- 1.63826 1.66392 1.67908 1.68953 1.70774 Beta virt. eigenvalues -- 1.72727 1.73694 1.75742 1.76715 1.79020 Beta virt. eigenvalues -- 1.79683 1.81373 1.82346 1.84411 1.86250 Beta virt. eigenvalues -- 1.87641 1.89514 1.91100 1.91796 1.93780 Beta virt. eigenvalues -- 1.96587 1.98026 1.99611 1.99928 2.04041 Beta virt. eigenvalues -- 2.06228 2.07934 2.10010 2.11993 2.12735 Beta virt. eigenvalues -- 2.14103 2.15751 2.19413 2.19798 2.21703 Beta virt. eigenvalues -- 2.24282 2.25667 2.26992 2.29048 2.30131 Beta virt. eigenvalues -- 2.31967 2.32865 2.34447 2.35798 2.37861 Beta virt. eigenvalues -- 2.38955 2.41552 2.42960 2.44374 2.45527 Beta virt. eigenvalues -- 2.45969 2.49725 2.50719 2.56221 2.59529 Beta virt. eigenvalues -- 2.60493 2.62029 2.64364 2.67605 2.68454 Beta virt. eigenvalues -- 2.69369 2.70371 2.71917 2.73938 2.75508 Beta virt. eigenvalues -- 2.77031 2.78998 2.80292 2.81054 2.84079 Beta virt. eigenvalues -- 2.85846 2.89591 2.90277 2.91649 2.92686 Beta virt. eigenvalues -- 2.95232 2.98479 3.01119 3.03421 3.04360 Beta virt. eigenvalues -- 3.07808 3.12905 3.13822 3.16835 3.20203 Beta virt. eigenvalues -- 3.24097 3.25651 3.31540 3.33940 3.34746 Beta virt. eigenvalues -- 3.36019 3.39137 3.43422 3.44290 3.44576 Beta virt. eigenvalues -- 3.48355 3.49415 3.51648 3.53127 3.54888 Beta virt. eigenvalues -- 3.56552 3.60893 3.62225 3.64955 3.65935 Beta virt. eigenvalues -- 3.67272 3.69907 3.70844 3.73526 3.75613 Beta virt. eigenvalues -- 3.76523 3.79091 3.83264 3.86444 3.88358 Beta virt. eigenvalues -- 3.90336 3.94898 3.96807 3.98368 4.01997 Beta virt. eigenvalues -- 4.03398 4.04253 4.05157 4.08304 4.09973 Beta virt. eigenvalues -- 4.16601 4.17849 4.21369 4.23100 4.24236 Beta virt. eigenvalues -- 4.26549 4.28041 4.30903 4.31814 4.35265 Beta virt. eigenvalues -- 4.35975 4.38966 4.39419 4.42322 4.43077 Beta virt. eigenvalues -- 4.49908 4.52950 4.53364 4.60925 4.62987 Beta virt. eigenvalues -- 4.64962 4.66877 4.69077 4.70911 4.71960 Beta virt. eigenvalues -- 4.75493 4.80230 4.81773 4.84032 4.85882 Beta virt. eigenvalues -- 4.95821 4.98528 5.01258 5.05028 5.06697 Beta virt. eigenvalues -- 5.08732 5.10530 5.11591 5.14345 5.19510 Beta virt. eigenvalues -- 5.22063 5.23974 5.27992 5.30571 5.31348 Beta virt. eigenvalues -- 5.35901 5.46883 5.49751 5.57204 5.59704 Beta virt. eigenvalues -- 5.72118 5.77502 5.82863 5.84079 5.91457 Beta virt. eigenvalues -- 6.05536 6.10004 6.20284 6.21575 6.22549 Beta virt. eigenvalues -- 6.24935 6.26723 6.31917 6.35509 6.43707 Beta virt. eigenvalues -- 6.48756 6.52400 6.54582 6.54977 6.57168 Beta virt. eigenvalues -- 6.57656 6.62260 6.64072 6.72761 6.75026 Beta virt. eigenvalues -- 6.77729 6.80445 6.81442 6.82570 6.84040 Beta virt. eigenvalues -- 6.85168 6.85920 6.89485 6.93285 6.94516 Beta virt. eigenvalues -- 6.96557 7.01422 7.03280 7.04876 7.08977 Beta virt. eigenvalues -- 7.11225 7.13383 7.18117 7.20336 7.20695 Beta virt. eigenvalues -- 7.24511 7.30474 7.32114 7.34265 7.44519 Beta virt. eigenvalues -- 7.49601 7.50932 7.63543 7.76685 7.84925 Beta virt. eigenvalues -- 8.06453 8.13116 8.31862 14.27592 14.72610 Beta virt. eigenvalues -- 14.88976 15.11147 15.87414 17.03932 18.02750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331594 0.240176 -0.033962 -0.127973 0.034036 -0.020176 2 H 0.240176 0.443885 -0.045985 0.007461 -0.020360 -0.033422 3 C -0.033962 -0.045985 5.618469 0.338134 0.398433 -0.130745 4 H -0.127973 0.007461 0.338134 0.540073 -0.048480 0.049848 5 H 0.034036 -0.020360 0.398433 -0.048480 0.416827 -0.043141 6 C -0.020176 -0.033422 -0.130745 0.049848 -0.043141 5.979729 7 O 0.017146 0.003724 -0.003565 0.019392 -0.009915 0.087573 8 O -0.030933 -0.013660 0.056794 0.009442 0.002279 -0.002571 9 O -0.001887 0.004135 -0.058094 -0.027522 0.001091 0.011973 10 H -0.015685 0.001853 0.018681 0.005919 -0.000777 -0.001465 11 O -0.126798 -0.013540 0.068587 0.005224 -0.001907 0.015581 12 H 0.088048 -0.007097 -0.010794 -0.004292 0.002939 -0.002414 7 8 9 10 11 12 1 C 0.017146 -0.030933 -0.001887 -0.015685 -0.126798 0.088048 2 H 0.003724 -0.013660 0.004135 0.001853 -0.013540 -0.007097 3 C -0.003565 0.056794 -0.058094 0.018681 0.068587 -0.010794 4 H 0.019392 0.009442 -0.027522 0.005919 0.005224 -0.004292 5 H -0.009915 0.002279 0.001091 -0.000777 -0.001907 0.002939 6 C 0.087573 -0.002571 0.011973 -0.001465 0.015581 -0.002414 7 O 8.394476 -0.000566 -0.001788 -0.000247 -0.001206 0.000554 8 O -0.000566 8.558544 -0.133537 0.003358 -0.047023 0.009785 9 O -0.001788 -0.133537 8.288351 0.166754 0.015346 -0.001203 10 H -0.000247 0.003358 0.166754 0.654657 -0.000483 0.007771 11 O -0.001206 -0.047023 0.015346 -0.000483 8.571538 0.127074 12 H 0.000554 0.009785 -0.001203 0.007771 0.127074 0.610061 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.052029 0.001305 0.028237 -0.016395 0.010412 -0.085532 2 H 0.001305 -0.015396 0.001717 -0.005844 -0.000106 -0.003587 3 C 0.028237 0.001717 0.262015 -0.053393 0.010101 -0.129110 4 H -0.016395 -0.005844 -0.053393 0.033970 -0.008678 0.082678 5 H 0.010412 -0.000106 0.010101 -0.008678 -0.009509 -0.017954 6 C -0.085532 -0.003587 -0.129110 0.082678 -0.017954 0.998035 7 O 0.006212 0.000871 0.011409 -0.004906 0.001754 -0.194785 8 O -0.002446 -0.000493 -0.003092 -0.000230 -0.000824 0.008107 9 O -0.000775 -0.000458 0.002120 -0.001153 0.000158 -0.002010 10 H 0.000446 -0.000062 -0.000546 -0.000191 -0.000022 0.000417 11 O -0.011606 0.003673 0.003208 0.004413 -0.000897 -0.000248 12 H 0.003609 0.000476 -0.000641 -0.001581 0.000219 -0.002546 7 8 9 10 11 12 1 C 0.006212 -0.002446 -0.000775 0.000446 -0.011606 0.003609 2 H 0.000871 -0.000493 -0.000458 -0.000062 0.003673 0.000476 3 C 0.011409 -0.003092 0.002120 -0.000546 0.003208 -0.000641 4 H -0.004906 -0.000230 -0.001153 -0.000191 0.004413 -0.001581 5 H 0.001754 -0.000824 0.000158 -0.000022 -0.000897 0.000219 6 C -0.194785 0.008107 -0.002010 0.000417 -0.000248 -0.002546 7 O 0.408663 -0.000802 0.000108 -0.000042 0.000165 0.000073 8 O -0.000802 0.003706 0.000418 -0.000172 0.000331 -0.000446 9 O 0.000108 0.000418 0.000160 0.000834 0.000415 0.000199 10 H -0.000042 -0.000172 0.000834 -0.000829 -0.000079 0.000104 11 O 0.000165 0.000331 0.000415 -0.000079 0.004935 -0.001650 12 H 0.000073 -0.000446 0.000199 0.000104 -0.001650 0.000452 Mulliken charges and spin densities: 1 2 1 C 0.646415 -0.014504 2 H 0.432830 -0.017905 3 C -0.215953 0.132024 4 H 0.232776 0.028690 5 H 0.268974 -0.015347 6 C 0.089229 0.653466 7 O -0.505577 0.228720 8 O -0.411912 0.004055 9 O -0.263620 0.000015 10 H 0.159663 -0.000141 11 O -0.612392 0.002659 12 H 0.179569 -0.001732 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 1.079245 -0.032408 3 C 0.285796 0.145367 6 C 0.089229 0.653466 7 O -0.505577 0.228720 8 O -0.411912 0.004055 9 O -0.103957 -0.000126 11 O -0.432823 0.000927 Electronic spatial extent (au): = 826.0253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4872 Y= -0.5872 Z= -1.3593 Tot= 2.8946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4573 YY= -39.7381 ZZ= -38.9476 XY= -7.4285 XZ= 2.1420 YZ= -0.1920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0763 YY= 1.6429 ZZ= 2.4334 XY= -7.4285 XZ= 2.1420 YZ= -0.1920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.4263 YYY= 12.3560 ZZZ= -4.7079 XYY= -5.0623 XXY= 11.7832 XXZ= -7.3240 XZZ= -7.2777 YZZ= -2.4039 YYZ= -1.0048 XYZ= 0.8899 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.4840 YYYY= -229.2463 ZZZZ= -99.4597 XXXY= -49.7232 XXXZ= 17.1049 YYYX= -31.6593 YYYZ= -1.0982 ZZZX= 0.0534 ZZZY= -1.6097 XXYY= -130.0318 XXZZ= -121.4896 YYZZ= -55.2828 XXYZ= 2.3297 YYXZ= 1.5364 ZZXY= 5.3942 N-N= 3.048194299938D+02 E-N=-1.592184413586D+03 KE= 4.155549404133D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00155 -1.74355 -0.62214 -0.58158 2 H(1) -0.00002 -0.10009 -0.03571 -0.03339 3 C(13) 0.11889 133.65347 47.69088 44.58200 4 H(1) 0.00561 25.08108 8.94955 8.36615 5 H(1) -0.00207 -9.24544 -3.29900 -3.08395 6 C(13) 0.29508 331.72832 118.36891 110.65266 7 O(17) 0.05031 -30.49963 -10.88303 -10.17358 8 O(17) 0.00114 -0.68823 -0.24558 -0.22957 9 O(17) 0.00090 -0.54256 -0.19360 -0.18098 10 H(1) 0.00003 0.12075 0.04308 0.04028 11 O(17) 0.00011 -0.06911 -0.02466 -0.02305 12 H(1) 0.00003 0.14485 0.05169 0.04832 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013874 -0.006351 -0.007524 2 Atom 0.008602 -0.005368 -0.003234 3 Atom 0.096336 -0.070347 -0.025989 4 Atom -0.002916 -0.008539 0.011455 5 Atom -0.008698 0.017099 -0.008402 6 Atom -0.345606 -0.320401 0.666007 7 Atom -0.604247 -0.740099 1.344346 8 Atom 0.005528 -0.000986 -0.004542 9 Atom 0.001518 -0.001578 0.000061 10 Atom 0.001946 -0.000542 -0.001404 11 Atom 0.002914 -0.004811 0.001897 12 Atom 0.003931 -0.002563 -0.001368 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002830 0.005179 -0.001086 2 Atom 0.006093 -0.005181 -0.002036 3 Atom 0.094684 0.130589 0.063813 4 Atom 0.004857 0.012946 -0.008258 5 Atom 0.007599 0.008593 0.012805 6 Atom -0.009539 -0.032782 -0.069042 7 Atom 0.053643 0.359226 0.053445 8 Atom -0.001190 0.000224 0.003015 9 Atom -0.003236 0.002701 0.002455 10 Atom -0.001938 0.000554 -0.000207 11 Atom 0.004272 -0.007382 -0.001931 12 Atom 0.000908 0.002119 -0.000055 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0097 -1.295 -0.462 -0.432 -0.2433 0.4851 0.8399 1 C(13) Bbb -0.0057 -0.765 -0.273 -0.255 0.0066 0.8668 -0.4987 Bcc 0.0154 2.061 0.735 0.687 0.9699 0.1157 0.2141 Baa -0.0077 -4.085 -1.457 -1.362 -0.3418 0.9392 0.0319 2 H(1) Bbb -0.0052 -2.754 -0.983 -0.919 0.3183 0.0838 0.9443 Bcc 0.0128 6.838 2.440 2.281 0.8842 0.3329 -0.3276 Baa -0.1158 -15.544 -5.547 -5.185 -0.0745 0.8609 -0.5032 3 C(13) Bbb -0.1079 -14.473 -5.164 -4.828 -0.6152 0.3575 0.7027 Bcc 0.2237 30.017 10.711 10.012 0.7849 0.3619 0.5030 Baa -0.0182 -9.728 -3.471 -3.245 -0.5896 0.6742 0.4447 4 H(1) Bbb -0.0017 -0.892 -0.318 -0.298 0.6657 0.7175 -0.2052 Bcc 0.0199 10.620 3.790 3.542 0.4574 -0.1750 0.8719 Baa -0.0177 -9.441 -3.369 -3.149 -0.6128 -0.1516 0.7756 5 H(1) Bbb -0.0079 -4.208 -1.502 -1.404 0.7340 -0.4730 0.4874 Bcc 0.0256 13.649 4.870 4.553 0.2929 0.8679 0.4011 Baa -0.3518 -47.213 -16.847 -15.749 0.9139 0.4019 0.0567 6 C(13) Bbb -0.3200 -42.940 -15.322 -14.323 -0.4046 0.9131 0.0505 Bcc 0.6718 90.152 32.169 30.072 -0.0315 -0.0691 0.9971 Baa -0.7620 55.138 19.675 18.392 -0.4185 0.9069 0.0484 7 O(17) Bbb -0.6482 46.907 16.737 15.646 0.8909 0.4203 -0.1719 Bcc 1.4103 -102.045 -36.412 -34.038 0.1762 0.0289 0.9839 Baa -0.0063 0.457 0.163 0.152 -0.0668 -0.5024 0.8620 8 O(17) Bbb 0.0006 -0.041 -0.015 -0.014 0.1796 0.8438 0.5057 Bcc 0.0057 -0.416 -0.148 -0.139 0.9815 -0.1886 -0.0339 Baa -0.0058 0.418 0.149 0.139 0.5000 0.6910 -0.5221 9 O(17) Bbb 0.0018 -0.130 -0.046 -0.043 -0.0944 0.6428 0.7602 Bcc 0.0040 -0.288 -0.103 -0.096 0.8609 -0.3308 0.3866 Baa -0.0016 -0.877 -0.313 -0.292 0.4768 0.7542 -0.4514 10 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 0.1160 0.4550 0.8829 Bcc 0.0031 1.644 0.587 0.548 0.8713 -0.4734 0.1295 Baa -0.0071 0.511 0.183 0.171 -0.5440 0.7920 -0.2773 11 O(17) Bbb -0.0040 0.289 0.103 0.096 0.4299 0.5468 0.7185 Bcc 0.0111 -0.800 -0.286 -0.267 0.7206 0.2716 -0.6379 Baa -0.0028 -1.510 -0.539 -0.504 -0.2392 0.8933 0.3805 12 H(1) Bbb -0.0019 -1.035 -0.369 -0.345 -0.2455 -0.4348 0.8664 Bcc 0.0048 2.545 0.908 0.849 0.9394 0.1138 0.3233 --------------------------------------------------------------------------------- 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 -0.002580695 -0.002658605 0.004570086 2 1 0.000880250 0.000946191 0.002444051 3 6 -0.001241900 0.000127861 -0.000007387 4 1 -0.000746789 -0.001067165 -0.003647129 5 1 0.001075758 -0.003649433 0.001350602 6 6 0.019778442 0.006235358 0.008389365 7 8 -0.024158916 -0.004866310 -0.006231120 8 8 0.000178233 0.010670555 0.013077445 9 8 -0.008643221 -0.010446934 -0.012882766 10 1 0.006904009 0.008548605 -0.004247403 11 8 0.009021332 -0.001190956 0.008616312 12 1 -0.000466503 -0.002649167 -0.011432056 ------------------------------------------------------------------- Cartesian Forces: Max 0.024158916 RMS 0.007976006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025419229 RMS 0.005754880 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 --- 0.00340 0.00431 0.00465 0.01361 0.01717 Eigenvalues --- 0.04626 0.05128 0.05608 0.05735 0.09859 Eigenvalues --- 0.11464 0.13875 0.16000 0.16000 0.19621 Eigenvalues --- 0.21135 0.22071 0.25000 0.25000 0.29222 Eigenvalues --- 0.30103 0.33906 0.33931 0.34371 0.36313 Eigenvalues --- 0.41712 0.45938 0.52579 0.52879 1.11586 RFO step: Lambda=-2.93967325D-03 EMin= 3.40082728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04606286 RMS(Int)= 0.00329060 Iteration 2 RMS(Cart)= 0.00303725 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06709 -0.00269 0.00000 -0.00776 -0.00776 2.05933 R2 2.89543 -0.00612 0.00000 -0.02073 -0.02073 2.87469 R3 2.69292 -0.00978 0.00000 -0.02329 -0.02329 2.66962 R4 2.64201 -0.00978 0.00000 -0.02116 -0.02116 2.62085 R5 2.07447 -0.00385 0.00000 -0.01125 -0.01125 2.06322 R6 2.07488 -0.00401 0.00000 -0.01172 -0.01172 2.06316 R7 2.87759 -0.00506 0.00000 -0.01663 -0.01663 2.86095 R8 2.24328 -0.02542 0.00000 -0.02272 -0.02272 2.22056 R9 2.76895 -0.01731 0.00000 -0.04729 -0.04729 2.72166 R10 1.84049 -0.01176 0.00000 -0.02224 -0.02224 1.81825 R11 1.83766 -0.01172 0.00000 -0.02204 -0.02204 1.81562 A1 1.93684 -0.00011 0.00000 0.00048 0.00049 1.93732 A2 1.77656 0.00024 0.00000 0.00506 0.00506 1.78162 A3 1.86716 0.00061 0.00000 0.00678 0.00679 1.87395 A4 1.94514 0.00015 0.00000 -0.00172 -0.00175 1.94339 A5 1.96104 -0.00069 0.00000 -0.00559 -0.00561 1.95543 A6 1.96703 -0.00008 0.00000 -0.00348 -0.00351 1.96352 A7 1.94610 -0.00006 0.00000 -0.00103 -0.00104 1.94506 A8 1.89305 0.00026 0.00000 0.00201 0.00201 1.89506 A9 1.96377 -0.00069 0.00000 -0.00418 -0.00419 1.95958 A10 1.89282 0.00022 0.00000 0.00472 0.00472 1.89754 A11 1.91156 0.00027 0.00000 -0.00022 -0.00023 1.91133 A12 1.85285 0.00004 0.00000 -0.00090 -0.00090 1.85195 A13 2.22777 -0.00016 0.00000 -0.00063 -0.00063 2.22714 A14 1.86041 -0.00164 0.00000 -0.00648 -0.00648 1.85393 A15 1.73182 -0.00042 0.00000 -0.00260 -0.00260 1.72922 A16 1.88744 -0.00133 0.00000 -0.00814 -0.00814 1.87930 D1 -3.05053 0.00012 0.00000 -0.00476 -0.00477 -3.05530 D2 1.14958 -0.00027 0.00000 -0.01125 -0.01125 1.13832 D3 -0.89478 -0.00009 0.00000 -0.00896 -0.00896 -0.90374 D4 -1.08379 0.00044 0.00000 0.00069 0.00069 -1.08311 D5 3.11631 0.00004 0.00000 -0.00579 -0.00580 3.11051 D6 1.07196 0.00023 0.00000 -0.00350 -0.00351 1.06845 D7 1.14303 -0.00011 0.00000 -0.00997 -0.00996 1.13307 D8 -0.94005 -0.00051 0.00000 -0.01645 -0.01645 -0.95649 D9 -2.98440 -0.00032 0.00000 -0.01416 -0.01415 -2.99856 D10 -3.11176 -0.00052 0.00000 -0.01900 -0.01900 -3.13076 D11 1.10585 -0.00059 0.00000 -0.02161 -0.02161 1.08425 D12 -1.11773 0.00028 0.00000 -0.00978 -0.00978 -1.12751 D13 3.11228 0.00033 0.00000 0.00634 0.00634 3.11862 D14 -1.04120 0.00018 0.00000 0.00806 0.00805 -1.03315 D15 1.17395 -0.00026 0.00000 -0.00182 -0.00180 1.17215 D16 -2.67385 0.00009 0.00000 -0.00203 -0.00203 -2.67587 D17 -0.49898 -0.00029 0.00000 -0.00653 -0.00653 -0.50551 D18 1.54123 0.00013 0.00000 -0.00159 -0.00159 1.53964 D19 2.25914 -0.00117 0.00000 -0.16107 -0.16107 2.09807 Item Value Threshold Converged? Maximum Force 0.025419 0.000002 NO RMS Force 0.005755 0.000001 NO Maximum Displacement 0.222937 0.000006 NO RMS Displacement 0.046768 0.000004 NO Predicted change in Energy=-1.519593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176679 1.087294 0.790369 2 1 0 0.032026 0.843977 -0.261973 3 6 0 1.352356 2.034981 0.974190 4 1 0 1.558333 2.215145 2.031147 5 1 0 1.109880 2.986670 0.497248 6 6 0 2.607244 1.531502 0.293151 7 8 0 3.722307 1.764014 0.581869 8 8 0 0.445286 -0.180517 1.352717 9 8 0 0.638590 0.037704 2.763144 10 1 0 -0.068149 -0.520751 3.101416 11 8 0 -1.009964 1.633795 1.255872 12 1 0 -0.894088 1.830866 2.189063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089749 0.000000 3 C 1.521222 2.165609 0.000000 4 H 2.172682 3.077031 1.091807 0.000000 5 H 2.136449 2.515814 1.091779 1.774601 0.000000 6 C 2.520355 2.722609 1.513951 2.142011 2.097920 7 O 3.615647 3.895731 2.417438 2.643239 2.885624 8 O 1.412703 1.956424 2.423734 2.727332 3.347326 9 O 2.281851 3.188939 2.774695 2.474470 3.748707 10 H 2.826072 3.631102 3.615893 3.357982 4.524538 11 O 1.386895 2.003349 2.412644 2.745026 2.626694 12 H 1.912011 2.799860 2.562048 2.487363 2.866009 6 7 8 9 10 6 C 0.000000 7 O 1.175069 0.000000 8 O 2.954276 3.887709 0.000000 9 O 3.493980 4.153002 1.440241 0.000000 10 H 4.388145 5.092723 1.854002 0.962174 0.000000 11 O 3.744528 4.781802 2.327844 2.745380 2.989166 12 H 3.992921 4.888624 2.557159 2.427778 2.654179 11 12 11 O 0.000000 12 H 0.960786 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 -0.640273 -0.576722 0.431654 2 1 0 -0.500464 -1.019123 1.417700 3 6 0 0.632843 -0.674493 -0.395228 4 1 0 0.528653 -0.157315 -1.351113 5 1 0 0.842285 -1.728498 -0.588075 6 6 0 1.839422 -0.134658 0.342872 7 8 0 2.818200 0.321790 -0.120201 8 8 0 -0.944731 0.765478 0.750300 9 8 0 -1.163672 1.437255 -0.504719 10 1 0 -2.070842 1.726323 -0.365932 11 8 0 -1.703269 -1.233677 -0.169951 12 1 0 -1.843805 -0.832927 -1.031786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753064 1.7228445 1.4258428 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 308.1870361312 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 = 308.1822732957 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001309 0.000713 0.003884 Ang= 0.48 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) = -418.095042770 A.U. after 15 cycles NFock= 15 Conv=0.38D-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 -0.000855575 -0.001496045 -0.001457317 2 1 0.000203009 0.000652216 -0.000397595 3 6 0.000055778 0.000353032 -0.001204953 4 1 -0.000040686 0.000104455 -0.000170067 5 1 0.000165274 -0.000037941 -0.000025381 6 6 0.003396548 0.001415356 0.001447122 7 8 -0.002444802 -0.000991341 -0.001221512 8 8 0.002053684 0.003833154 0.004822099 9 8 -0.002803444 -0.004758075 -0.004719984 10 1 0.000878300 0.000411905 0.002296443 11 8 0.000000058 -0.000514911 0.001092072 12 1 -0.000608143 0.001028195 -0.000460926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822099 RMS 0.001941557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007707944 RMS 0.001583188 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= -1.47D-03 DEPred=-1.52D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5240D-01 Trust test= 9.68D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00465 0.00477 0.01394 0.01710 Eigenvalues --- 0.04666 0.05289 0.05612 0.05737 0.09786 Eigenvalues --- 0.11441 0.13848 0.15709 0.16132 0.19521 Eigenvalues --- 0.20966 0.22095 0.23112 0.25001 0.29576 Eigenvalues --- 0.30643 0.33917 0.34085 0.34396 0.34884 Eigenvalues --- 0.42874 0.47189 0.52732 0.53453 1.06867 RFO step: Lambda=-6.46974809D-04 EMin= 3.39724936D-03 Quartic linear search produced a step of -0.02206. Iteration 1 RMS(Cart)= 0.03689221 RMS(Int)= 0.00101224 Iteration 2 RMS(Cart)= 0.00115188 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00021 0.00017 -0.00143 -0.00125 2.05807 R2 2.87469 0.00126 0.00046 -0.00120 -0.00075 2.87395 R3 2.66962 0.00144 0.00051 -0.00271 -0.00219 2.66743 R4 2.62085 0.00093 0.00047 -0.00354 -0.00307 2.61778 R5 2.06322 -0.00015 0.00025 -0.00339 -0.00314 2.06008 R6 2.06316 -0.00006 0.00026 -0.00323 -0.00297 2.06019 R7 2.86095 0.00055 0.00037 -0.00257 -0.00221 2.85875 R8 2.22056 -0.00282 0.00050 -0.00841 -0.00791 2.21265 R9 2.72166 -0.00329 0.00104 -0.02123 -0.02018 2.70148 R10 1.81825 -0.00008 0.00049 -0.00595 -0.00546 1.81278 R11 1.81562 -0.00031 0.00049 -0.00633 -0.00585 1.80978 A1 1.93732 -0.00092 -0.00001 -0.01039 -0.01040 1.92693 A2 1.78162 -0.00014 -0.00011 -0.00049 -0.00058 1.78104 A3 1.87395 0.00016 -0.00015 -0.00091 -0.00108 1.87287 A4 1.94339 0.00100 0.00004 0.00713 0.00716 1.95055 A5 1.95543 -0.00005 0.00012 0.00051 0.00059 1.95602 A6 1.96352 -0.00013 0.00008 0.00329 0.00334 1.96686 A7 1.94506 -0.00014 0.00002 -0.00045 -0.00043 1.94463 A8 1.89506 -0.00003 -0.00004 0.00067 0.00063 1.89568 A9 1.95958 0.00071 0.00009 0.00236 0.00246 1.96204 A10 1.89754 0.00000 -0.00010 0.00007 -0.00004 1.89750 A11 1.91133 -0.00026 0.00001 -0.00079 -0.00079 1.91054 A12 1.85195 -0.00032 0.00002 -0.00197 -0.00195 1.85000 A13 2.22714 0.00160 0.00001 0.00609 0.00611 2.23325 A14 1.85393 0.00771 0.00014 0.02845 0.02859 1.88253 A15 1.72922 0.00449 0.00006 0.02674 0.02680 1.75602 A16 1.87930 0.00165 0.00018 0.00793 0.00811 1.88741 D1 -3.05530 -0.00022 0.00011 -0.01375 -0.01363 -3.06893 D2 1.13832 -0.00011 0.00025 -0.01399 -0.01372 1.12460 D3 -0.90374 -0.00013 0.00020 -0.01338 -0.01317 -0.91691 D4 -1.08311 -0.00034 -0.00002 -0.01629 -0.01632 -1.09943 D5 3.11051 -0.00024 0.00013 -0.01653 -0.01642 3.09410 D6 1.06845 -0.00025 0.00008 -0.01592 -0.01586 1.05259 D7 1.13307 0.00025 0.00022 -0.00577 -0.00555 1.12752 D8 -0.95649 0.00035 0.00036 -0.00601 -0.00565 -0.96214 D9 -2.99856 0.00034 0.00031 -0.00540 -0.00509 -3.00365 D10 -3.13076 0.00038 0.00042 0.03585 0.03628 -3.09448 D11 1.08425 0.00108 0.00048 0.04500 0.04549 1.12973 D12 -1.12751 0.00044 0.00022 0.03593 0.03613 -1.09138 D13 3.11862 0.00080 -0.00014 0.03258 0.03245 -3.13212 D14 -1.03315 -0.00027 -0.00018 0.01935 0.01917 -1.01398 D15 1.17215 0.00094 0.00004 0.03204 0.03208 1.20423 D16 -2.67587 0.00002 0.00004 0.00214 0.00218 -2.67369 D17 -0.50551 0.00016 0.00014 0.00265 0.00279 -0.50272 D18 1.53964 -0.00014 0.00004 0.00125 0.00129 1.54092 D19 2.09807 0.00056 0.00355 0.06746 0.07102 2.16908 Item Value Threshold Converged? Maximum Force 0.007708 0.000002 NO RMS Force 0.001583 0.000001 NO Maximum Displacement 0.170503 0.000006 NO RMS Displacement 0.036380 0.000004 NO Predicted change in Energy=-3.308738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180631 1.092620 0.800955 2 1 0 0.037591 0.842450 -0.249311 3 6 0 1.354204 2.046093 0.963844 4 1 0 1.558294 2.250298 2.015066 5 1 0 1.111490 2.984997 0.465748 6 6 0 2.611241 1.533011 0.296672 7 8 0 3.723209 1.769496 0.576981 8 8 0 0.449721 -0.170505 1.370654 9 8 0 0.597921 0.007348 2.781345 10 1 0 -0.059055 -0.610977 3.107352 11 8 0 -1.005110 1.643619 1.258549 12 1 0 -0.889636 1.876232 2.180357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 C 1.520828 2.157306 0.000000 4 H 2.170769 3.069524 1.090147 0.000000 5 H 2.135404 2.501015 1.090206 1.771949 0.000000 6 C 2.521133 2.720045 1.512784 2.139177 2.094303 7 O 3.613611 3.889210 2.416269 2.643127 2.882862 8 O 1.411542 1.954537 2.428352 2.739432 3.348729 9 O 2.296495 3.193155 2.834035 2.557405 3.806853 10 H 2.877353 3.659095 3.694855 3.463495 4.612946 11 O 1.385270 2.000685 2.411473 2.740696 2.628274 12 H 1.913705 2.798525 2.558041 2.481855 2.858977 6 7 8 9 10 6 C 0.000000 7 O 1.170885 0.000000 8 O 2.954247 3.887062 0.000000 9 O 3.543262 4.210916 1.429561 0.000000 10 H 4.430247 5.135655 1.862522 0.959283 0.000000 11 O 3.743720 4.778848 2.328121 2.750636 3.065338 12 H 3.990265 4.884726 2.576553 2.463075 2.781257 11 12 11 O 0.000000 12 H 0.957692 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 -0.626295 -0.578302 0.430078 2 1 0 -0.479694 -1.003980 1.421749 3 6 0 0.652666 -0.682787 -0.386168 4 1 0 0.546856 -0.196287 -1.355984 5 1 0 0.878013 -1.737334 -0.546472 6 6 0 1.848621 -0.106466 0.339132 7 8 0 2.821564 0.349885 -0.125732 8 8 0 -0.947584 0.763100 0.729852 9 8 0 -1.230580 1.431884 -0.501523 10 1 0 -2.110036 1.769800 -0.320982 11 8 0 -1.677605 -1.260609 -0.159987 12 1 0 -1.811443 -0.900955 -1.037433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469816 1.7144066 1.4114807 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 307.8181016257 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 = 307.8133691967 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003598 -0.001221 -0.007241 Ang= 0.94 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) = -418.095151753 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0054 = 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 -0.000883732 -0.000264109 0.000023017 2 1 0.000020299 -0.000441244 -0.000548249 3 6 0.000249240 -0.000612671 0.000313989 4 1 0.000305150 0.000424693 0.001451002 5 1 -0.000287458 0.000885459 -0.000325973 6 6 -0.003746430 -0.000979419 -0.001404967 7 8 0.004862873 0.000786803 0.001048968 8 8 0.000005366 -0.002117953 -0.000735062 9 8 0.002938747 0.003037430 -0.000782567 10 1 -0.002288537 -0.001157768 0.000158865 11 8 -0.001118088 -0.000546759 -0.001718493 12 1 -0.000057430 0.000985538 0.002519470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004862873 RMS 0.001576732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005028953 RMS 0.001274535 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-04 DEPred=-3.31D-04 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00465 0.00500 0.01540 0.01704 Eigenvalues --- 0.04652 0.05335 0.05646 0.05733 0.09813 Eigenvalues --- 0.11456 0.13862 0.15328 0.16272 0.19698 Eigenvalues --- 0.21242 0.22026 0.24014 0.27476 0.29605 Eigenvalues --- 0.30583 0.33909 0.34101 0.34638 0.35288 Eigenvalues --- 0.43314 0.47157 0.52731 0.55764 1.12469 RFO step: Lambda=-1.58450270D-04 EMin= 3.38341216D-03 Quartic linear search produced a step of -0.40166. Iteration 1 RMS(Cart)= 0.03524651 RMS(Int)= 0.00311755 Iteration 2 RMS(Cart)= 0.00311022 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00063 0.00050 0.00069 0.00119 2.05927 R2 2.87395 0.00150 0.00030 0.00366 0.00396 2.87791 R3 2.66743 -0.00021 0.00088 -0.00044 0.00044 2.66787 R4 2.61778 0.00145 0.00123 0.00103 0.00226 2.62004 R5 2.06008 0.00154 0.00126 0.00126 0.00252 2.06260 R6 2.06019 0.00098 0.00119 0.00042 0.00162 2.06181 R7 2.85875 0.00115 0.00089 0.00173 0.00262 2.86137 R8 2.21265 0.00503 0.00318 -0.00119 0.00199 2.21464 R9 2.70148 -0.00032 0.00811 -0.01084 -0.00274 2.69874 R10 1.81278 0.00237 0.00219 0.00035 0.00255 1.81533 R11 1.80978 0.00266 0.00235 0.00040 0.00275 1.81253 A1 1.92693 0.00062 0.00418 -0.00282 0.00136 1.92828 A2 1.78104 0.00010 0.00023 -0.00060 -0.00038 1.78066 A3 1.87287 -0.00015 0.00043 0.00029 0.00073 1.87359 A4 1.95055 -0.00107 -0.00287 0.00049 -0.00238 1.94817 A5 1.95602 0.00017 -0.00024 0.00053 0.00031 1.95633 A6 1.96686 0.00039 -0.00134 0.00183 0.00050 1.96736 A7 1.94463 0.00003 0.00017 -0.00007 0.00010 1.94473 A8 1.89568 -0.00006 -0.00025 0.00007 -0.00018 1.89550 A9 1.96204 0.00015 -0.00099 0.00239 0.00140 1.96344 A10 1.89750 -0.00007 0.00002 -0.00114 -0.00112 1.89638 A11 1.91054 -0.00007 0.00032 -0.00054 -0.00022 1.91031 A12 1.85000 0.00001 0.00078 -0.00085 -0.00007 1.84993 A13 2.23325 0.00061 -0.00245 0.00536 0.00291 2.23615 A14 1.88253 -0.00437 -0.01149 0.00831 -0.00317 1.87935 A15 1.75602 -0.00122 -0.01076 0.01269 0.00193 1.75795 A16 1.88741 0.00085 -0.00326 0.00871 0.00545 1.89286 D1 -3.06893 0.00012 0.00547 -0.00290 0.00257 -3.06635 D2 1.12460 0.00022 0.00551 -0.00149 0.00402 1.12862 D3 -0.91691 0.00015 0.00529 -0.00189 0.00339 -0.91351 D4 -1.09943 -0.00001 0.00656 -0.00501 0.00155 -1.09788 D5 3.09410 0.00010 0.00659 -0.00360 0.00299 3.09709 D6 1.05259 0.00003 0.00637 -0.00400 0.00237 1.05496 D7 1.12752 -0.00022 0.00223 -0.00170 0.00053 1.12805 D8 -0.96214 -0.00011 0.00227 -0.00029 0.00198 -0.96016 D9 -3.00365 -0.00018 0.00204 -0.00069 0.00136 -3.00229 D10 -3.09448 -0.00055 -0.01457 -0.00438 -0.01895 -3.11342 D11 1.12973 -0.00084 -0.01827 -0.00097 -0.01924 1.11049 D12 -1.09138 -0.00050 -0.01451 -0.00359 -0.01810 -1.10948 D13 -3.13212 -0.00007 -0.01303 0.02132 0.00828 -3.12383 D14 -1.01398 0.00070 -0.00770 0.01833 0.01064 -1.00334 D15 1.20423 -0.00029 -0.01289 0.02095 0.00806 1.21230 D16 -2.67369 0.00003 -0.00088 0.00709 0.00621 -2.66748 D17 -0.50272 0.00012 -0.00112 0.00830 0.00718 -0.49554 D18 1.54092 0.00000 -0.00052 0.00623 0.00571 1.54663 D19 2.16908 -0.00132 -0.02852 -0.13072 -0.15925 2.00984 Item Value Threshold Converged? Maximum Force 0.005029 0.000002 NO RMS Force 0.001275 0.000001 NO Maximum Displacement 0.182507 0.000006 NO RMS Displacement 0.036225 0.000004 NO Predicted change in Energy=-1.536402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182023 1.082084 0.799911 2 1 0 0.036583 0.840811 -0.252760 3 6 0 1.353753 2.039875 0.970153 4 1 0 1.561187 2.232690 2.024254 5 1 0 1.104262 2.984778 0.485045 6 6 0 2.612369 1.542001 0.291393 7 8 0 3.726156 1.774717 0.572035 8 8 0 0.460889 -0.185114 1.356290 9 8 0 0.637541 -0.011867 2.762806 10 1 0 -0.108549 -0.514398 3.099891 11 8 0 -1.005700 1.622876 1.268043 12 1 0 -0.890014 1.856228 2.191152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089717 0.000000 3 C 1.522924 2.160604 0.000000 4 H 2.173707 3.073522 1.091483 0.000000 5 H 2.137735 2.506170 1.091062 1.773015 0.000000 6 C 2.525212 2.724416 1.514169 2.141225 2.096066 7 O 3.618362 3.894280 2.420145 2.646841 2.888969 8 O 1.411777 1.954891 2.428350 2.739088 3.349808 9 O 2.292855 3.190901 2.817128 2.537049 3.792876 10 H 2.814799 3.619106 3.632963 3.389912 4.533494 11 O 1.386467 2.002704 2.414466 2.744565 2.630552 12 H 1.919404 2.803990 2.561065 2.485551 2.856845 6 7 8 9 10 6 C 0.000000 7 O 1.171938 0.000000 8 O 2.957330 3.888182 0.000000 9 O 3.524534 4.186992 1.428113 0.000000 10 H 4.418126 5.131770 1.863554 0.960632 0.000000 11 O 3.748441 4.785179 2.329699 2.758069 2.954401 12 H 3.996812 4.892566 2.586312 2.479918 2.656381 11 12 11 O 0.000000 12 H 0.959149 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 -0.634933 -0.574444 0.431263 2 1 0 -0.490604 -1.004466 1.422087 3 6 0 0.643907 -0.683561 -0.388470 4 1 0 0.540278 -0.190146 -1.356528 5 1 0 0.860642 -1.739603 -0.556447 6 6 0 1.847492 -0.121064 0.337951 7 8 0 2.822637 0.336357 -0.123889 8 8 0 -0.944548 0.768855 0.735891 9 8 0 -1.197544 1.445694 -0.495933 10 1 0 -2.126531 1.666566 -0.390992 11 8 0 -1.692915 -1.246787 -0.161122 12 1 0 -1.823635 -0.890895 -1.042155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530297 1.7160682 1.4143356 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 307.8609382407 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 = 307.8561494044 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.09D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000402 0.000505 0.003453 Ang= -0.40 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) = -418.095298801 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0054 = 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 0.000722732 0.000202360 -0.000728227 2 1 -0.000191098 0.000031163 -0.000161918 3 6 0.000139602 -0.000098642 0.000388488 4 1 0.000018647 0.000082847 0.000527133 5 1 -0.000122173 0.000368981 -0.000201486 6 6 -0.002552236 -0.000759366 -0.000987135 7 8 0.002535814 0.000574350 0.000754541 8 8 -0.000053880 -0.000745630 0.000053565 9 8 0.001143277 0.001183989 -0.000365526 10 1 -0.001143452 -0.001045151 0.000427434 11 8 -0.000946647 -0.000783392 -0.000451773 12 1 0.000449414 0.000988491 0.000744904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552236 RMS 0.000860288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705401 RMS 0.000544089 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.47D-04 DEPred=-1.54D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9269D-01 Trust test= 9.57D-01 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00461 0.00605 0.01367 0.02055 Eigenvalues --- 0.04640 0.05318 0.05659 0.05739 0.09858 Eigenvalues --- 0.11483 0.13867 0.15909 0.16301 0.19646 Eigenvalues --- 0.21273 0.22243 0.24625 0.27715 0.29573 Eigenvalues --- 0.30506 0.33864 0.34043 0.34305 0.34518 Eigenvalues --- 0.43242 0.46829 0.52876 0.54147 1.12745 RFO step: Lambda=-5.67294430D-05 EMin= 3.41040255D-03 Quartic linear search produced a step of -0.09804. Iteration 1 RMS(Cart)= 0.00774094 RMS(Int)= 0.00009461 Iteration 2 RMS(Cart)= 0.00009033 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00018 -0.00012 0.00062 0.00050 2.05976 R2 2.87791 0.00018 -0.00039 0.00131 0.00092 2.87883 R3 2.66787 0.00058 -0.00004 0.00065 0.00060 2.66848 R4 2.62004 0.00060 -0.00022 0.00128 0.00106 2.62110 R5 2.06260 0.00053 -0.00025 0.00182 0.00157 2.06418 R6 2.06181 0.00044 -0.00016 0.00128 0.00112 2.06293 R7 2.86137 0.00015 -0.00026 0.00087 0.00061 2.86198 R8 2.21464 0.00271 -0.00020 0.00204 0.00184 2.21649 R9 2.69874 0.00007 0.00027 -0.00200 -0.00173 2.69701 R10 1.81533 0.00159 -0.00025 0.00271 0.00246 1.81779 R11 1.81253 0.00101 -0.00027 0.00191 0.00164 1.81416 A1 1.92828 0.00032 -0.00013 0.00299 0.00285 1.93114 A2 1.78066 -0.00007 0.00004 0.00018 0.00021 1.78088 A3 1.87359 -0.00003 -0.00007 0.00038 0.00031 1.87391 A4 1.94817 -0.00007 0.00023 -0.00150 -0.00127 1.94689 A5 1.95633 -0.00028 -0.00003 -0.00154 -0.00157 1.95476 A6 1.96736 0.00016 -0.00005 -0.00010 -0.00015 1.96721 A7 1.94473 -0.00001 -0.00001 -0.00019 -0.00020 1.94453 A8 1.89550 0.00005 0.00002 0.00004 0.00005 1.89555 A9 1.96344 -0.00028 -0.00014 -0.00070 -0.00083 1.96261 A10 1.89638 -0.00001 0.00011 -0.00003 0.00008 1.89646 A11 1.91031 0.00018 0.00002 0.00081 0.00083 1.91115 A12 1.84993 0.00008 0.00001 0.00009 0.00010 1.85003 A13 2.23615 -0.00025 -0.00029 0.00018 -0.00011 2.23605 A14 1.87935 -0.00016 0.00031 -0.00184 -0.00153 1.87783 A15 1.75795 -0.00027 -0.00019 -0.00076 -0.00094 1.75700 A16 1.89286 -0.00013 -0.00053 0.00102 0.00048 1.89335 D1 -3.06635 -0.00001 -0.00025 0.00193 0.00168 -3.06468 D2 1.12862 -0.00003 -0.00039 0.00206 0.00166 1.13028 D3 -0.91351 0.00001 -0.00033 0.00233 0.00200 -0.91151 D4 -1.09788 0.00006 -0.00015 0.00304 0.00288 -1.09500 D5 3.09709 0.00004 -0.00029 0.00317 0.00287 3.09996 D6 1.05496 0.00007 -0.00023 0.00344 0.00321 1.05817 D7 1.12805 -0.00001 -0.00005 0.00043 0.00038 1.12843 D8 -0.96016 -0.00003 -0.00019 0.00056 0.00037 -0.95980 D9 -3.00229 0.00000 -0.00013 0.00083 0.00070 -3.00159 D10 -3.11342 0.00020 0.00186 -0.00052 0.00134 -3.11209 D11 1.11049 -0.00010 0.00189 -0.00343 -0.00154 1.10895 D12 -1.10948 0.00020 0.00177 -0.00002 0.00175 -1.10773 D13 -3.12383 0.00041 -0.00081 0.02491 0.02409 -3.09974 D14 -1.00334 0.00061 -0.00104 0.02793 0.02688 -0.97646 D15 1.21230 0.00042 -0.00079 0.02453 0.02374 1.23603 D16 -2.66748 0.00003 -0.00061 0.00573 0.00512 -2.66235 D17 -0.49554 -0.00005 -0.00070 0.00559 0.00489 -0.49066 D18 1.54663 0.00008 -0.00056 0.00601 0.00545 1.55209 D19 2.00984 0.00040 0.01561 0.00274 0.01835 2.02818 Item Value Threshold Converged? Maximum Force 0.002705 0.000002 NO RMS Force 0.000544 0.000001 NO Maximum Displacement 0.037269 0.000006 NO RMS Displacement 0.007750 0.000004 NO Predicted change in Energy=-3.049694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180982 1.080257 0.798680 2 1 0 0.034943 0.837406 -0.253818 3 6 0 1.351855 2.039465 0.971166 4 1 0 1.558569 2.230721 2.026553 5 1 0 1.101372 2.985435 0.487318 6 6 0 2.610911 1.543352 0.291211 7 8 0 3.725558 1.772673 0.575289 8 8 0 0.461382 -0.186131 1.356941 9 8 0 0.636601 -0.008825 2.762200 10 1 0 -0.100192 -0.526662 3.100272 11 8 0 -1.007123 1.621039 1.267512 12 1 0 -0.884358 1.875950 2.184887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089981 0.000000 3 C 1.523409 2.163282 0.000000 4 H 2.174623 3.076176 1.092315 0.000000 5 H 2.138637 2.510096 1.091656 1.774224 0.000000 6 C 2.525181 2.725991 1.514493 2.142735 2.096848 7 O 3.618476 3.896509 2.421232 2.647983 2.892211 8 O 1.412097 1.955511 2.427970 2.737403 3.350323 9 O 2.291091 3.189744 2.813339 2.531159 3.789023 10 H 2.821094 3.623378 3.636831 3.392274 4.539396 11 O 1.387026 2.003604 2.414059 2.744200 2.629835 12 H 1.920844 2.805525 2.549608 2.473626 2.838278 6 7 8 9 10 6 C 0.000000 7 O 1.172914 0.000000 8 O 2.957594 3.886224 0.000000 9 O 3.523200 4.183057 1.427197 0.000000 10 H 4.418807 5.128240 1.862936 0.961932 0.000000 11 O 3.748249 4.785440 2.330315 2.755426 2.965493 12 H 3.989177 4.883932 2.597823 2.489775 2.688008 11 12 11 O 0.000000 12 H 0.960014 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 -0.635942 -0.573642 0.433128 2 1 0 -0.493611 -1.002743 1.424930 3 6 0 0.642146 -0.684280 -0.388472 4 1 0 0.537971 -0.189326 -1.356625 5 1 0 0.856981 -1.741104 -0.557821 6 6 0 1.847187 -0.124606 0.338391 7 8 0 2.821649 0.336514 -0.123691 8 8 0 -0.943444 0.771013 0.735391 9 8 0 -1.194809 1.443745 -0.497953 10 1 0 -2.120170 1.681337 -0.385838 11 8 0 -1.694821 -1.244814 -0.160290 12 1 0 -1.810106 -0.904655 -1.050587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5515736 1.7170559 1.4153561 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 307.8480679984 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 = 307.8432822669 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.08D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 0.000102 0.000396 Ang= 0.07 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) = -418.095340843 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.000395590 0.000430280 -0.000192197 2 1 -0.000049467 0.000185091 0.000036969 3 6 0.000139052 0.000056440 0.000154224 4 1 -0.000053649 -0.000070378 -0.000001943 5 1 -0.000003197 0.000031228 -0.000066812 6 6 -0.000866775 -0.000261036 -0.000333121 7 8 0.000723304 0.000201922 0.000280900 8 8 -0.000153239 -0.000466537 -0.000600000 9 8 0.000265628 0.000140053 0.000734513 10 1 -0.000142500 -0.000111373 0.000030161 11 8 -0.000504779 -0.000598749 0.000085636 12 1 0.000250032 0.000463059 -0.000128330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866775 RMS 0.000342701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795673 RMS 0.000208433 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= -4.20D-05 DEPred=-3.05D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 8.4853D-01 1.4595D-01 Trust test= 1.38D+00 RLast= 4.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00341 0.00378 0.00491 0.01002 0.01877 Eigenvalues --- 0.04653 0.05493 0.05644 0.05742 0.09793 Eigenvalues --- 0.11462 0.13852 0.15985 0.16264 0.19987 Eigenvalues --- 0.21324 0.22170 0.24501 0.27729 0.29642 Eigenvalues --- 0.30911 0.33923 0.34114 0.34803 0.37733 Eigenvalues --- 0.44057 0.47252 0.52825 0.59069 1.12347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.17399874D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64077 -0.64077 Iteration 1 RMS(Cart)= 0.01308092 RMS(Int)= 0.00036643 Iteration 2 RMS(Cart)= 0.00036750 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 -0.00007 0.00032 -0.00033 -0.00001 2.05975 R2 2.87883 -0.00007 0.00059 0.00013 0.00071 2.87954 R3 2.66848 0.00045 0.00039 0.00127 0.00165 2.67013 R4 2.62110 0.00015 0.00068 0.00043 0.00111 2.62221 R5 2.06418 -0.00002 0.00101 0.00008 0.00108 2.06526 R6 2.06293 0.00006 0.00072 0.00023 0.00095 2.06388 R7 2.86198 -0.00008 0.00039 -0.00034 0.00005 2.86203 R8 2.21649 0.00080 0.00118 0.00061 0.00179 2.21828 R9 2.69701 0.00077 -0.00111 -0.00013 -0.00124 2.69577 R10 1.81779 0.00018 0.00157 0.00035 0.00192 1.81971 R11 1.81416 0.00003 0.00105 -0.00016 0.00089 1.81505 A1 1.93114 0.00001 0.00183 -0.00009 0.00174 1.93288 A2 1.78088 0.00001 0.00014 0.00010 0.00024 1.78112 A3 1.87391 -0.00009 0.00020 -0.00177 -0.00157 1.87233 A4 1.94689 0.00004 -0.00082 0.00071 -0.00011 1.94678 A5 1.95476 0.00010 -0.00100 0.00096 -0.00005 1.95471 A6 1.96721 -0.00008 -0.00010 -0.00012 -0.00021 1.96700 A7 1.94453 -0.00006 -0.00013 -0.00118 -0.00131 1.94322 A8 1.89555 0.00004 0.00003 0.00063 0.00067 1.89622 A9 1.96261 -0.00010 -0.00053 -0.00060 -0.00114 1.96148 A10 1.89646 0.00003 0.00005 0.00095 0.00100 1.89746 A11 1.91115 0.00008 0.00053 0.00043 0.00096 1.91211 A12 1.85003 0.00002 0.00006 -0.00010 -0.00004 1.84999 A13 2.23605 -0.00023 -0.00007 -0.00032 -0.00039 2.23566 A14 1.87783 0.00023 -0.00098 0.00300 0.00202 1.87985 A15 1.75700 -0.00007 -0.00061 0.00203 0.00142 1.75843 A16 1.89335 -0.00017 0.00031 0.00021 0.00052 1.89387 D1 -3.06468 -0.00001 0.00107 -0.00164 -0.00057 -3.06524 D2 1.13028 -0.00004 0.00107 -0.00250 -0.00143 1.12885 D3 -0.91151 -0.00003 0.00128 -0.00242 -0.00114 -0.91265 D4 -1.09500 0.00003 0.00185 -0.00116 0.00069 -1.09431 D5 3.09996 -0.00001 0.00184 -0.00201 -0.00017 3.09979 D6 1.05817 0.00001 0.00205 -0.00193 0.00012 1.05829 D7 1.12843 0.00003 0.00024 0.00003 0.00027 1.12870 D8 -0.95980 0.00000 0.00024 -0.00083 -0.00059 -0.96039 D9 -3.00159 0.00001 0.00045 -0.00075 -0.00030 -3.00189 D10 -3.11209 0.00006 0.00086 -0.00128 -0.00043 -3.11252 D11 1.10895 0.00003 -0.00099 -0.00156 -0.00255 1.10640 D12 -1.10773 -0.00007 0.00112 -0.00334 -0.00222 -1.10995 D13 -3.09974 0.00027 0.01544 0.03815 0.05359 -3.04615 D14 -0.97646 0.00029 0.01723 0.03745 0.05467 -0.92179 D15 1.23603 0.00036 0.01521 0.03910 0.05431 1.29034 D16 -2.66235 0.00004 0.00328 0.00650 0.00979 -2.65257 D17 -0.49066 -0.00005 0.00313 0.00486 0.00799 -0.48267 D18 1.55209 0.00004 0.00350 0.00613 0.00963 1.56172 D19 2.02818 0.00002 0.01176 -0.04881 -0.03705 1.99113 Item Value Threshold Converged? Maximum Force 0.000796 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.057786 0.000006 NO RMS Displacement 0.013072 0.000004 NO Predicted change in Energy=-2.611425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181189 1.074540 0.799338 2 1 0 0.032728 0.834391 -0.253435 3 6 0 1.348593 2.038221 0.973724 4 1 0 1.555165 2.225561 2.030434 5 1 0 1.094296 2.985374 0.493060 6 6 0 2.608068 1.548171 0.290097 7 8 0 3.723331 1.773351 0.578944 8 8 0 0.467720 -0.193234 1.353542 9 8 0 0.647590 -0.022073 2.758309 10 1 0 -0.106857 -0.515127 3.097390 11 8 0 -1.008979 1.608977 1.271929 12 1 0 -0.872342 1.906529 2.174880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 C 1.523787 2.164862 0.000000 4 H 2.174455 3.077210 1.092888 0.000000 5 H 2.139827 2.512152 1.092156 1.775735 0.000000 6 C 2.524558 2.727138 1.514520 2.143882 2.097201 7 O 3.617137 3.898083 2.421856 2.648067 2.896240 8 O 1.412972 1.956427 2.428907 2.737021 3.352100 9 O 2.292958 3.190954 2.814420 2.530880 3.791522 10 H 2.809101 3.615067 3.626000 3.378177 4.525351 11 O 1.387611 2.002966 2.414814 2.744147 2.631515 12 H 1.922043 2.804523 2.528374 2.452639 2.803585 6 7 8 9 10 6 C 0.000000 7 O 1.173861 0.000000 8 O 2.957109 3.881554 0.000000 9 O 3.521535 4.175328 1.426542 0.000000 10 H 4.416888 5.123479 1.864070 0.962948 0.000000 11 O 3.748429 4.785604 2.331365 2.759325 2.942439 12 H 3.974176 4.866720 2.622854 2.523903 2.702111 11 12 11 O 0.000000 12 H 0.960483 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 -0.637612 -0.572078 0.434340 2 1 0 -0.498251 -1.000816 1.426714 3 6 0 0.640058 -0.687759 -0.387914 4 1 0 0.535715 -0.192718 -1.356650 5 1 0 0.852470 -1.745778 -0.556085 6 6 0 1.846162 -0.130309 0.338952 7 8 0 2.818843 0.336229 -0.123848 8 8 0 -0.941044 0.774813 0.734846 9 8 0 -1.187977 1.449343 -0.497653 10 1 0 -2.122625 1.660696 -0.402623 11 8 0 -1.699304 -1.240851 -0.158130 12 1 0 -1.783108 -0.936789 -1.065351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5401128 1.7197325 1.4163044 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 307.7880087255 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 = 307.7832053506 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.07D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000771 0.000226 0.000696 Ang= 0.12 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) = -418.095373765 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000191597 0.000391218 0.000024503 2 1 0.000164494 0.000043380 0.000068707 3 6 -0.000155968 0.000058704 0.000085154 4 1 -0.000011902 -0.000130884 -0.000343628 5 1 0.000069047 -0.000249949 0.000059665 6 6 0.000943501 0.000169250 0.000304210 7 8 -0.001074776 -0.000156042 -0.000233001 8 8 -0.000288606 -0.000003439 -0.000780235 9 8 -0.000444488 -0.000278348 0.001014397 10 1 0.000575543 0.000369658 -0.000328372 11 8 0.000167441 -0.000264333 0.000744483 12 1 -0.000135884 0.000050784 -0.000615882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074776 RMS 0.000419481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107783 RMS 0.000268401 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= -3.29D-05 DEPred=-2.61D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0719D-01 Trust test= 1.26D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00270 0.00342 0.00473 0.00916 0.01809 Eigenvalues --- 0.04664 0.05519 0.05698 0.05745 0.09833 Eigenvalues --- 0.11456 0.13866 0.16196 0.16416 0.20132 Eigenvalues --- 0.21312 0.22213 0.24777 0.28348 0.29703 Eigenvalues --- 0.30841 0.33929 0.34252 0.34717 0.39600 Eigenvalues --- 0.45031 0.47306 0.52878 0.62725 1.20593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.35158583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39631 -0.49801 0.10170 Iteration 1 RMS(Cart)= 0.00729484 RMS(Int)= 0.00012626 Iteration 2 RMS(Cart)= 0.00012724 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 -0.00010 -0.00006 -0.00010 -0.00015 2.05960 R2 2.87954 -0.00038 0.00019 -0.00111 -0.00092 2.87862 R3 2.67013 -0.00015 0.00059 -0.00076 -0.00017 2.66997 R4 2.62221 -0.00007 0.00033 0.00009 0.00042 2.62263 R5 2.06526 -0.00036 0.00027 -0.00073 -0.00046 2.06480 R6 2.06388 -0.00026 0.00026 -0.00067 -0.00041 2.06347 R7 2.86203 -0.00015 -0.00004 -0.00024 -0.00028 2.86174 R8 2.21828 -0.00111 0.00052 -0.00105 -0.00053 2.21775 R9 2.69577 0.00070 -0.00031 0.00025 -0.00006 2.69571 R10 1.81971 -0.00076 0.00051 -0.00119 -0.00067 1.81903 R11 1.81505 -0.00058 0.00018 -0.00092 -0.00073 1.81432 A1 1.93288 -0.00014 0.00040 -0.00054 -0.00014 1.93274 A2 1.78112 -0.00002 0.00007 -0.00104 -0.00097 1.78015 A3 1.87233 0.00005 -0.00066 0.00168 0.00102 1.87335 A4 1.94678 0.00009 0.00009 -0.00012 -0.00004 1.94675 A5 1.95471 0.00019 0.00014 0.00088 0.00102 1.95573 A6 1.96700 -0.00020 -0.00007 -0.00096 -0.00103 1.96597 A7 1.94322 0.00000 -0.00050 0.00014 -0.00036 1.94286 A8 1.89622 -0.00002 0.00026 0.00001 0.00026 1.89648 A9 1.96148 0.00004 -0.00037 0.00011 -0.00026 1.96122 A10 1.89746 0.00005 0.00039 0.00065 0.00104 1.89851 A11 1.91211 -0.00006 0.00029 -0.00076 -0.00047 1.91164 A12 1.84999 -0.00001 -0.00003 -0.00013 -0.00015 1.84984 A13 2.23566 -0.00016 -0.00014 -0.00013 -0.00027 2.23538 A14 1.87985 0.00006 0.00096 -0.00015 0.00081 1.88066 A15 1.75843 -0.00013 0.00066 -0.00040 0.00026 1.75869 A16 1.89387 0.00021 0.00016 0.00297 0.00312 1.89699 D1 -3.06524 0.00007 -0.00039 0.00047 0.00008 -3.06517 D2 1.12885 0.00003 -0.00074 -0.00043 -0.00116 1.12769 D3 -0.91265 0.00003 -0.00065 -0.00034 -0.00099 -0.91364 D4 -1.09431 0.00002 -0.00002 -0.00118 -0.00120 -1.09551 D5 3.09979 -0.00002 -0.00036 -0.00208 -0.00244 3.09734 D6 1.05829 -0.00002 -0.00028 -0.00200 -0.00227 1.05601 D7 1.12870 -0.00002 0.00007 -0.00187 -0.00180 1.12690 D8 -0.96039 -0.00007 -0.00027 -0.00277 -0.00304 -0.96343 D9 -3.00189 -0.00007 -0.00019 -0.00268 -0.00287 -3.00476 D10 -3.11252 -0.00003 -0.00031 -0.00123 -0.00153 -3.11405 D11 1.10640 0.00010 -0.00085 0.00004 -0.00081 1.10559 D12 -1.10995 -0.00007 -0.00106 -0.00027 -0.00132 -1.11127 D13 -3.04615 0.00010 0.01879 0.01329 0.03208 -3.01407 D14 -0.92179 0.00008 0.01893 0.01428 0.03321 -0.88857 D15 1.29034 0.00019 0.01911 0.01405 0.03316 1.32350 D16 -2.65257 -0.00001 0.00336 -0.00173 0.00162 -2.65094 D17 -0.48267 -0.00002 0.00267 -0.00204 0.00063 -0.48204 D18 1.56172 0.00000 0.00326 -0.00172 0.00154 1.56326 D19 1.99113 0.00001 -0.01655 -0.00207 -0.01862 1.97251 Item Value Threshold Converged? Maximum Force 0.001108 0.000002 NO RMS Force 0.000268 0.000001 NO Maximum Displacement 0.034840 0.000006 NO RMS Displacement 0.007290 0.000004 NO Predicted change in Energy=-7.722858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181113 1.072055 0.800198 2 1 0 0.032483 0.833271 -0.252779 3 6 0 1.346684 2.037090 0.975135 4 1 0 1.553355 2.222921 2.031842 5 1 0 1.091307 2.984038 0.495128 6 6 0 2.606568 1.549140 0.291094 7 8 0 3.721228 1.774524 0.580972 8 8 0 0.470746 -0.196438 1.350910 9 8 0 0.653657 -0.029268 2.755730 10 1 0 -0.108645 -0.509450 3.094702 11 8 0 -1.010034 1.601833 1.276214 12 1 0 -0.867961 1.924965 2.169065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089894 0.000000 3 C 1.523302 2.164272 0.000000 4 H 2.173588 3.076308 1.092646 0.000000 5 H 2.139439 2.511229 1.091941 1.776028 0.000000 6 C 2.523812 2.726569 1.514369 2.143231 2.096802 7 O 3.615790 3.897170 2.421315 2.646839 2.895993 8 O 1.412885 1.955553 2.428398 2.736605 3.351549 9 O 2.293538 3.190761 2.814363 2.530973 3.792344 10 H 2.801761 3.609494 3.618758 3.370128 4.516871 11 O 1.387836 2.003833 2.415412 2.743664 2.633671 12 H 1.924008 2.804982 2.518470 2.443436 2.786114 6 7 8 9 10 6 C 0.000000 7 O 1.173582 0.000000 8 O 2.954993 3.878547 0.000000 9 O 3.518475 4.170519 1.426508 0.000000 10 H 4.412526 5.118916 1.863997 0.962591 0.000000 11 O 3.748740 4.785188 2.330679 2.759950 2.928637 12 H 3.967413 4.858531 2.638534 2.545294 2.712884 11 12 11 O 0.000000 12 H 0.960095 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 -0.638466 -0.571271 0.434757 2 1 0 -0.499738 -0.998728 1.427684 3 6 0 0.638839 -0.689742 -0.386770 4 1 0 0.535026 -0.195934 -1.355920 5 1 0 0.850793 -1.748025 -0.552440 6 6 0 1.844893 -0.131464 0.339229 7 8 0 2.817057 0.334612 -0.124414 8 8 0 -0.939297 0.776263 0.734586 9 8 0 -1.183609 1.451989 -0.497741 10 1 0 -2.121628 1.650051 -0.411307 11 8 0 -1.702470 -1.237276 -0.157207 12 1 0 -1.769504 -0.957206 -1.073094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383902 1.7215832 1.4174607 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 307.8362776741 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 = 307.8314659434 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 0.000120 0.000484 Ang= 0.09 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) = -418.095383254 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.000040497 0.000189086 0.000288741 2 1 0.000025749 0.000062243 0.000007800 3 6 -0.000221661 0.000065369 0.000030532 4 1 0.000015094 -0.000056990 -0.000182555 5 1 0.000058849 -0.000082096 0.000037317 6 6 0.000594994 0.000053686 0.000135170 7 8 -0.000608087 -0.000069869 -0.000133803 8 8 -0.000212193 -0.000048231 -0.000537373 9 8 -0.000147984 -0.000123856 0.000704518 10 1 0.000273276 0.000178975 -0.000174023 11 8 0.000180094 -0.000062860 0.000162429 12 1 0.000001373 -0.000105456 -0.000338753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704518 RMS 0.000246710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623443 RMS 0.000160849 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= -9.49D-06 DEPred=-7.72D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 8.4853D-01 1.8108D-01 Trust test= 1.23D+00 RLast= 6.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00268 0.00344 0.00468 0.00880 0.01832 Eigenvalues --- 0.04666 0.05579 0.05726 0.05761 0.09843 Eigenvalues --- 0.11493 0.13867 0.16118 0.16740 0.20035 Eigenvalues --- 0.21354 0.22250 0.24629 0.28229 0.29588 Eigenvalues --- 0.30719 0.33931 0.34161 0.34656 0.39307 Eigenvalues --- 0.45704 0.47727 0.52950 0.58330 1.14263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.54127539D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25317 -0.24960 -0.12137 0.11779 Iteration 1 RMS(Cart)= 0.00178865 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 -0.00002 -0.00010 0.00011 0.00001 2.05961 R2 2.87862 -0.00019 -0.00034 -0.00033 -0.00066 2.87796 R3 2.66997 -0.00003 -0.00011 0.00004 -0.00007 2.66990 R4 2.62263 -0.00028 -0.00001 -0.00049 -0.00051 2.62212 R5 2.06480 -0.00018 -0.00030 -0.00014 -0.00043 2.06437 R6 2.06347 -0.00010 -0.00023 0.00000 -0.00023 2.06324 R7 2.86174 -0.00001 -0.00014 0.00025 0.00010 2.86184 R8 2.21775 -0.00062 -0.00034 -0.00014 -0.00048 2.21727 R9 2.69571 0.00054 0.00018 0.00126 0.00145 2.69715 R10 1.81903 -0.00037 -0.00045 -0.00010 -0.00055 1.81848 R11 1.81432 -0.00035 -0.00038 -0.00021 -0.00059 1.81373 A1 1.93274 -0.00008 -0.00037 -0.00023 -0.00060 1.93214 A2 1.78015 0.00000 -0.00027 0.00012 -0.00015 1.78000 A3 1.87335 -0.00001 0.00022 -0.00058 -0.00036 1.87299 A4 1.94675 0.00011 0.00014 0.00059 0.00073 1.94748 A5 1.95573 0.00006 0.00044 -0.00001 0.00043 1.95616 A6 1.96597 -0.00009 -0.00024 0.00007 -0.00018 1.96579 A7 1.94286 0.00002 -0.00007 0.00027 0.00020 1.94306 A8 1.89648 0.00002 0.00006 0.00030 0.00036 1.89685 A9 1.96122 0.00002 0.00003 -0.00005 -0.00002 1.96120 A10 1.89851 0.00000 0.00026 -0.00002 0.00024 1.89875 A11 1.91164 -0.00005 -0.00021 -0.00035 -0.00056 1.91107 A12 1.84984 -0.00002 -0.00005 -0.00017 -0.00022 1.84962 A13 2.23538 -0.00011 -0.00006 -0.00040 -0.00046 2.23492 A14 1.88066 0.00009 0.00039 -0.00025 0.00014 1.88080 A15 1.75869 -0.00009 0.00018 -0.00092 -0.00074 1.75795 A16 1.89699 -0.00009 0.00074 -0.00081 -0.00007 1.89692 D1 -3.06517 0.00000 -0.00018 0.00101 0.00083 -3.06433 D2 1.12769 -0.00003 -0.00050 0.00067 0.00018 1.12787 D3 -0.91364 -0.00002 -0.00049 0.00072 0.00023 -0.91341 D4 -1.09551 0.00002 -0.00064 0.00136 0.00072 -1.09479 D5 3.09734 -0.00001 -0.00096 0.00102 0.00006 3.09741 D6 1.05601 -0.00001 -0.00095 0.00107 0.00012 1.05613 D7 1.12690 0.00004 -0.00050 0.00192 0.00142 1.12832 D8 -0.96343 0.00001 -0.00081 0.00158 0.00076 -0.96266 D9 -3.00476 0.00001 -0.00081 0.00163 0.00082 -3.00394 D10 -3.11405 -0.00002 -0.00055 -0.00126 -0.00181 -3.11586 D11 1.10559 0.00003 -0.00003 -0.00132 -0.00136 1.10424 D12 -1.11127 -0.00007 -0.00055 -0.00184 -0.00239 -1.11366 D13 -3.01407 0.00003 0.00547 0.00092 0.00640 -3.00768 D14 -0.88857 -0.00005 0.00544 0.00024 0.00567 -0.88290 D15 1.32350 0.00008 0.00579 0.00108 0.00688 1.33038 D16 -2.65094 -0.00001 -0.00016 -0.00320 -0.00335 -2.65430 D17 -0.48204 0.00000 -0.00039 -0.00314 -0.00352 -0.48556 D18 1.56326 -0.00004 -0.00022 -0.00343 -0.00365 1.55961 D19 1.97251 -0.00001 -0.00701 0.00515 -0.00186 1.97066 Item Value Threshold Converged? Maximum Force 0.000623 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.007164 0.000006 NO RMS Displacement 0.001789 0.000004 NO Predicted change in Energy=-1.364777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181136 1.071621 0.800716 2 1 0 0.033025 0.833457 -0.252480 3 6 0 1.346411 2.036424 0.975844 4 1 0 1.553726 2.221466 2.032326 5 1 0 1.091323 2.983576 0.496366 6 6 0 2.606259 1.548774 0.291404 7 8 0 3.720510 1.776832 0.579727 8 8 0 0.469910 -0.197338 1.350711 9 8 0 0.654637 -0.030926 2.756161 10 1 0 -0.108770 -0.508913 3.094923 11 8 0 -1.010227 1.600952 1.275908 12 1 0 -0.867439 1.928756 2.166605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089899 0.000000 3 C 1.522951 2.163537 0.000000 4 H 2.173248 3.075620 1.092416 0.000000 5 H 2.139309 2.510733 1.091817 1.775894 0.000000 6 C 2.523548 2.725623 1.514423 2.142696 2.096591 7 O 3.615705 3.896161 2.420877 2.646261 2.894098 8 O 1.412848 1.955409 2.428677 2.736762 3.351757 9 O 2.294249 3.191469 2.814608 2.530923 3.792702 10 H 2.800985 3.609317 3.617567 3.368675 4.515551 11 O 1.387568 2.003346 2.415247 2.744278 2.633600 12 H 1.923498 2.804013 2.516076 2.442489 2.781923 6 7 8 9 10 6 C 0.000000 7 O 1.173327 0.000000 8 O 2.955507 3.880485 0.000000 9 O 3.518424 4.171862 1.427273 0.000000 10 H 4.411935 5.119983 1.863927 0.962300 0.000000 11 O 3.748458 4.784922 2.330289 2.761511 2.927963 12 H 3.965771 4.857010 2.640920 2.550421 2.716538 11 12 11 O 0.000000 12 H 0.959784 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 -0.638238 -0.571233 0.434275 2 1 0 -0.498756 -0.998833 1.427040 3 6 0 0.638995 -0.688693 -0.386858 4 1 0 0.535507 -0.194310 -1.355491 5 1 0 0.851932 -1.746589 -0.552930 6 6 0 1.844611 -0.129888 0.339574 7 8 0 2.817508 0.333912 -0.124170 8 8 0 -0.940835 0.775710 0.734807 9 8 0 -1.184100 1.452807 -0.497861 10 1 0 -2.122553 1.647965 -0.412773 11 8 0 -1.701633 -1.238273 -0.156990 12 1 0 -1.765862 -0.962595 -1.074083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369264 1.7213296 1.4171807 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 307.8265062326 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 = 307.8216937504 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000080 -0.000169 Ang= -0.02 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) = -418.095385041 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000011448 -0.000003034 0.000060701 2 1 0.000035087 -0.000008067 -0.000008346 3 6 -0.000113860 -0.000009827 0.000004645 4 1 0.000021913 -0.000009473 -0.000037705 5 1 0.000018582 -0.000013444 0.000013578 6 6 0.000192214 -0.000013401 0.000022035 7 8 -0.000138838 -0.000001482 -0.000034879 8 8 -0.000039437 0.000047724 -0.000155927 9 8 -0.000033162 -0.000017094 0.000145432 10 1 0.000052721 0.000041668 -0.000027746 11 8 0.000043826 0.000003938 0.000050301 12 1 -0.000027598 -0.000017508 -0.000032090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192214 RMS 0.000062721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140120 RMS 0.000037823 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= -1.79D-06 DEPred=-1.36D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 8.4853D-01 4.0561D-02 Trust test= 1.31D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00276 0.00343 0.00432 0.00917 0.01866 Eigenvalues --- 0.04654 0.05523 0.05718 0.05878 0.09837 Eigenvalues --- 0.11348 0.13808 0.15808 0.17063 0.19712 Eigenvalues --- 0.21340 0.22266 0.23956 0.27233 0.29370 Eigenvalues --- 0.31065 0.33922 0.34071 0.34778 0.36924 Eigenvalues --- 0.46117 0.47980 0.53038 0.55171 1.08013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22045259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15953 -0.11436 -0.10571 0.05237 0.00817 Iteration 1 RMS(Cart)= 0.00088267 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 0.00001 -0.00001 0.00004 0.00003 2.05965 R2 2.87796 -0.00005 -0.00020 -0.00004 -0.00023 2.87773 R3 2.66990 -0.00008 -0.00012 -0.00010 -0.00023 2.66967 R4 2.62212 -0.00001 -0.00014 0.00005 -0.00008 2.62204 R5 2.06437 -0.00003 -0.00017 0.00003 -0.00013 2.06423 R6 2.06324 -0.00002 -0.00012 0.00004 -0.00008 2.06316 R7 2.86184 0.00005 0.00000 0.00024 0.00023 2.86208 R8 2.21727 -0.00014 -0.00022 0.00006 -0.00016 2.21710 R9 2.69715 0.00012 0.00032 0.00025 0.00056 2.69772 R10 1.81848 -0.00007 -0.00025 0.00009 -0.00017 1.81832 R11 1.81373 -0.00004 -0.00019 0.00009 -0.00011 1.81362 A1 1.93214 -0.00003 -0.00023 -0.00009 -0.00032 1.93182 A2 1.78000 0.00000 -0.00008 -0.00004 -0.00012 1.77988 A3 1.87299 0.00002 0.00008 0.00015 0.00023 1.87322 A4 1.94748 0.00001 0.00013 -0.00004 0.00009 1.94757 A5 1.95616 0.00002 0.00013 0.00002 0.00015 1.95631 A6 1.96579 -0.00002 -0.00006 -0.00001 -0.00007 1.96572 A7 1.94306 0.00001 0.00010 0.00010 0.00020 1.94326 A8 1.89685 0.00000 0.00003 0.00007 0.00010 1.89695 A9 1.96120 0.00004 0.00006 0.00016 0.00022 1.96142 A10 1.89875 0.00000 0.00002 -0.00007 -0.00005 1.89870 A11 1.91107 -0.00004 -0.00018 -0.00020 -0.00038 1.91069 A12 1.84962 -0.00002 -0.00004 -0.00007 -0.00011 1.84951 A13 2.23492 -0.00004 -0.00006 -0.00017 -0.00023 2.23469 A14 1.88080 -0.00002 -0.00005 -0.00008 -0.00013 1.88067 A15 1.75795 -0.00001 -0.00018 0.00000 -0.00019 1.75776 A16 1.89692 0.00004 0.00009 0.00007 0.00016 1.89708 D1 -3.06433 0.00001 0.00016 0.00041 0.00057 -3.06376 D2 1.12787 0.00001 0.00005 0.00039 0.00044 1.12831 D3 -0.91341 0.00001 0.00004 0.00034 0.00038 -0.91303 D4 -1.09479 0.00000 -0.00001 0.00029 0.00029 -1.09450 D5 3.09741 0.00000 -0.00011 0.00028 0.00016 3.09757 D6 1.05613 -0.00001 -0.00012 0.00022 0.00010 1.05623 D7 1.12832 0.00000 0.00013 0.00027 0.00039 1.12872 D8 -0.96266 -0.00001 0.00002 0.00025 0.00027 -0.96240 D9 -3.00394 -0.00001 0.00001 0.00019 0.00020 -3.00374 D10 -3.11586 -0.00002 -0.00034 -0.00004 -0.00038 -3.11624 D11 1.10424 0.00001 -0.00009 0.00010 0.00002 1.10426 D12 -1.11366 -0.00001 -0.00032 0.00012 -0.00020 -1.11387 D13 -3.00768 0.00000 -0.00097 0.00015 -0.00082 -3.00850 D14 -0.88290 -0.00001 -0.00112 0.00015 -0.00097 -0.88387 D15 1.33038 0.00000 -0.00089 0.00011 -0.00078 1.32960 D16 -2.65430 -0.00001 -0.00110 -0.00237 -0.00347 -2.65776 D17 -0.48556 0.00000 -0.00106 -0.00228 -0.00334 -0.48890 D18 1.55961 -0.00003 -0.00114 -0.00251 -0.00365 1.55596 D19 1.97066 -0.00001 0.00096 -0.00071 0.00025 1.97090 Item Value Threshold Converged? Maximum Force 0.000140 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.003757 0.000006 NO RMS Displacement 0.000883 0.000004 NO Predicted change in Energy=-1.871435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181153 1.071602 0.800835 2 1 0 0.033476 0.833446 -0.252443 3 6 0 1.346621 2.035969 0.976000 4 1 0 1.554265 2.220860 2.032370 5 1 0 1.091899 2.983252 0.496682 6 6 0 2.606586 1.548213 0.291575 7 8 0 3.720630 1.778819 0.578320 8 8 0 0.469355 -0.197370 1.350787 9 8 0 0.654004 -0.030837 2.756535 10 1 0 -0.109475 -0.508699 3.095060 11 8 0 -1.010160 1.601175 1.275755 12 1 0 -0.867852 1.928249 2.166736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089918 0.000000 3 C 1.522827 2.163212 0.000000 4 H 2.173226 3.075401 1.092345 0.000000 5 H 2.139246 2.510601 1.091776 1.775771 0.000000 6 C 2.523733 2.725389 1.514547 2.142475 2.096588 7 O 3.616291 3.896024 2.420783 2.646280 2.892671 8 O 1.412727 1.955229 2.428553 2.736681 3.351629 9 O 2.294281 3.191550 2.814554 2.530815 3.792549 10 H 2.800944 3.609372 3.617453 3.368654 4.515373 11 O 1.387524 2.003490 2.415226 2.744586 2.633580 12 H 1.923524 2.804178 2.516614 2.443425 2.782578 6 7 8 9 10 6 C 0.000000 7 O 1.173241 0.000000 8 O 2.955799 3.882373 0.000000 9 O 3.518807 4.174168 1.427570 0.000000 10 H 4.412188 5.122150 1.863990 0.962211 0.000000 11 O 3.748635 4.785221 2.330098 2.761452 2.927913 12 H 3.966405 4.857938 2.640484 2.549888 2.715812 11 12 11 O 0.000000 12 H 0.959727 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 -0.638008 -0.571265 0.434183 2 1 0 -0.497882 -0.998748 1.426928 3 6 0 0.639292 -0.687616 -0.386774 4 1 0 0.535832 -0.192996 -1.355209 5 1 0 0.853044 -1.745251 -0.553184 6 6 0 1.844726 -0.128166 0.339723 7 8 0 2.818489 0.333353 -0.124261 8 8 0 -0.941741 0.775246 0.734937 9 8 0 -1.185488 1.452368 -0.497967 10 1 0 -2.123981 1.646825 -0.412721 11 8 0 -1.700892 -1.239054 -0.157052 12 1 0 -1.766016 -0.962846 -1.073864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383379 1.7204754 1.4167678 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 307.8167816854 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 = 307.8119698089 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000004 -0.000180 Ang= -0.02 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) = -418.095385266 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000004210 -0.000022169 0.000023624 2 1 -0.000005863 0.000000085 -0.000002777 3 6 -0.000040215 -0.000006171 -0.000011681 4 1 0.000011348 0.000000787 0.000004637 5 1 0.000010996 0.000015508 0.000004824 6 6 0.000003448 -0.000027040 -0.000015181 7 8 0.000020273 0.000019569 0.000006472 8 8 0.000005354 0.000011078 0.000029954 9 8 0.000012445 0.000004483 -0.000037806 10 1 -0.000014326 -0.000007172 0.000006557 11 8 -0.000010248 0.000006687 -0.000022421 12 1 0.000002579 0.000004355 0.000013800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040215 RMS 0.000015870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033943 RMS 0.000010975 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= -2.24D-07 DEPred=-1.87D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.42D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.00292 0.00358 0.00897 0.01846 Eigenvalues --- 0.04617 0.05451 0.05740 0.06055 0.09897 Eigenvalues --- 0.10850 0.13896 0.16046 0.17377 0.20124 Eigenvalues --- 0.21228 0.21808 0.23973 0.29059 0.29272 Eigenvalues --- 0.30895 0.33950 0.34212 0.34784 0.39082 Eigenvalues --- 0.46657 0.48130 0.53135 0.58800 1.13174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.25633035D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32991 -0.31955 -0.04077 0.04954 -0.01913 Iteration 1 RMS(Cart)= 0.00070890 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00000 0.00002 0.00000 0.00001 2.05966 R2 2.87773 0.00001 -0.00004 0.00001 -0.00004 2.87769 R3 2.66967 -0.00001 -0.00004 -0.00002 -0.00006 2.66961 R4 2.62204 0.00001 -0.00002 0.00002 0.00000 2.62204 R5 2.06423 0.00001 -0.00001 0.00000 -0.00001 2.06422 R6 2.06316 0.00001 0.00000 0.00000 0.00001 2.06316 R7 2.86208 0.00003 0.00009 0.00005 0.00014 2.86222 R8 2.21710 0.00003 -0.00001 -0.00001 -0.00002 2.21709 R9 2.69772 -0.00003 0.00018 -0.00017 0.00001 2.69773 R10 1.81832 0.00002 0.00000 -0.00001 -0.00001 1.81830 R11 1.81362 0.00001 0.00000 -0.00001 -0.00001 1.81361 A1 1.93182 0.00000 -0.00007 -0.00001 -0.00009 1.93174 A2 1.77988 0.00000 -0.00001 -0.00002 -0.00003 1.77986 A3 1.87322 -0.00001 0.00001 -0.00009 -0.00008 1.87314 A4 1.94757 0.00000 0.00004 0.00003 0.00006 1.94764 A5 1.95631 0.00000 0.00002 0.00001 0.00003 1.95634 A6 1.96572 0.00001 0.00000 0.00008 0.00008 1.96581 A7 1.94326 0.00000 0.00005 0.00000 0.00005 1.94331 A8 1.89695 0.00001 0.00004 0.00014 0.00018 1.89714 A9 1.96142 0.00002 0.00006 0.00011 0.00017 1.96159 A10 1.89870 -0.00001 -0.00003 -0.00007 -0.00009 1.89861 A11 1.91069 -0.00002 -0.00010 -0.00015 -0.00024 1.91045 A12 1.84951 -0.00001 -0.00003 -0.00004 -0.00008 1.84943 A13 2.23469 -0.00002 -0.00008 -0.00010 -0.00018 2.23451 A14 1.88067 0.00000 -0.00003 0.00005 0.00002 1.88069 A15 1.75776 0.00000 -0.00005 -0.00001 -0.00006 1.75770 A16 1.89708 0.00000 -0.00003 0.00006 0.00003 1.89711 D1 -3.06376 0.00000 0.00018 0.00032 0.00050 -3.06326 D2 1.12831 0.00000 0.00016 0.00031 0.00047 1.12878 D3 -0.91303 0.00000 0.00014 0.00021 0.00035 -0.91268 D4 -1.09450 0.00000 0.00015 0.00030 0.00046 -1.09405 D5 3.09757 0.00000 0.00013 0.00030 0.00042 3.09799 D6 1.05623 0.00000 0.00011 0.00020 0.00030 1.05653 D7 1.12872 0.00001 0.00020 0.00044 0.00064 1.12936 D8 -0.96240 0.00001 0.00018 0.00043 0.00061 -0.96179 D9 -3.00374 0.00000 0.00016 0.00033 0.00049 -3.00325 D10 -3.11624 0.00000 -0.00011 -0.00003 -0.00014 -3.11638 D11 1.10426 0.00000 -0.00003 -0.00002 -0.00005 1.10420 D12 -1.11387 0.00000 -0.00009 -0.00012 -0.00021 -1.11408 D13 -3.00850 0.00000 -0.00016 0.00026 0.00011 -3.00839 D14 -0.88387 0.00000 -0.00023 0.00019 -0.00003 -0.88391 D15 1.32960 0.00000 -0.00016 0.00030 0.00014 1.32974 D16 -2.65776 0.00000 -0.00104 -0.00136 -0.00240 -2.66017 D17 -0.48890 0.00000 -0.00100 -0.00139 -0.00240 -0.49130 D18 1.55596 -0.00002 -0.00110 -0.00157 -0.00267 1.55329 D19 1.97090 0.00000 -0.00008 -0.00017 -0.00025 1.97065 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.003059 0.000006 NO RMS Displacement 0.000709 0.000004 NO Predicted change in Energy=-3.758676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181180 1.071425 0.800966 2 1 0 0.033656 0.833246 -0.252335 3 6 0 1.346779 2.035598 0.976171 4 1 0 1.554695 2.220194 2.032531 5 1 0 1.092259 2.983113 0.497198 6 6 0 2.606796 1.547981 0.291584 7 8 0 3.720738 1.780438 0.577188 8 8 0 0.469033 -0.197562 1.350987 9 8 0 0.653646 -0.031028 2.756747 10 1 0 -0.110110 -0.508500 3.095179 11 8 0 -1.010150 1.601284 1.275520 12 1 0 -0.868022 1.928492 2.166476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522809 2.163139 0.000000 4 H 2.173239 3.075354 1.092338 0.000000 5 H 2.139367 2.510851 1.091779 1.775708 0.000000 6 C 2.523923 2.725389 1.514620 2.142355 2.096593 7 O 3.616801 3.896134 2.420739 2.646347 2.891665 8 O 1.412696 1.955188 2.428565 2.736551 3.351725 9 O 2.294277 3.191541 2.814574 2.530688 3.792491 10 H 2.800790 3.609266 3.617340 3.368467 4.515148 11 O 1.387523 2.003436 2.415234 2.744913 2.633508 12 H 1.923540 2.804147 2.516673 2.443888 2.782340 6 7 8 9 10 6 C 0.000000 7 O 1.173232 0.000000 8 O 2.956228 3.883920 0.000000 9 O 3.519246 4.175996 1.427577 0.000000 10 H 4.412577 5.123955 1.863946 0.962205 0.000000 11 O 3.748769 4.785506 2.330134 2.761647 2.927869 12 H 3.966657 4.858444 2.640615 2.550218 2.715852 11 12 11 O 0.000000 12 H 0.959723 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 -0.637875 -0.571191 0.434150 2 1 0 -0.497454 -0.998542 1.426918 3 6 0 0.639541 -0.686774 -0.386701 4 1 0 0.536052 -0.191867 -1.354977 5 1 0 0.853888 -1.744225 -0.553537 6 6 0 1.844858 -0.126970 0.339867 7 8 0 2.819275 0.332968 -0.124290 8 8 0 -0.942532 0.775084 0.734880 9 8 0 -1.186573 1.452090 -0.498037 10 1 0 -2.125252 1.645690 -0.412950 11 8 0 -1.700268 -1.239842 -0.156991 12 1 0 -1.765599 -0.963853 -1.073851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389466 1.7198052 1.4163695 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 307.8043067782 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 = 307.7994951686 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000013 -0.000148 Ang= 0.02 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) = -418.095385320 A.U. after 10 cycles NFock= 10 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 0.000012299 -0.000011928 -0.000022445 2 1 -0.000005588 -0.000003333 -0.000000769 3 6 -0.000009927 -0.000011557 -0.000007710 4 1 0.000003740 0.000001917 0.000010250 5 1 0.000002942 0.000010893 0.000001718 6 6 -0.000037380 -0.000019220 -0.000012878 7 8 0.000042037 0.000016014 0.000010389 8 8 0.000010252 0.000013863 0.000037997 9 8 0.000007589 0.000004736 -0.000044001 10 1 -0.000016381 -0.000010095 0.000017124 11 8 -0.000013642 0.000001593 -0.000007502 12 1 0.000004058 0.000007116 0.000017829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044001 RMS 0.000017078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046192 RMS 0.000010827 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= -5.45D-08 DEPred=-3.76D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.60D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00272 0.00355 0.00895 0.01886 Eigenvalues --- 0.04577 0.05710 0.05923 0.06497 0.09974 Eigenvalues --- 0.10700 0.13921 0.16533 0.17482 0.20068 Eigenvalues --- 0.21030 0.21543 0.23826 0.28454 0.29156 Eigenvalues --- 0.31097 0.33947 0.34172 0.34718 0.38905 Eigenvalues --- 0.46659 0.48407 0.53205 0.57344 1.15122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.20897474D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68463 -0.64916 -0.10382 0.07623 -0.00787 Iteration 1 RMS(Cart)= 0.00067505 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 0.00000 0.00001 0.00000 0.00001 2.05967 R2 2.87769 0.00000 0.00001 -0.00004 -0.00003 2.87766 R3 2.66961 0.00000 -0.00004 0.00000 -0.00004 2.66957 R4 2.62204 0.00001 0.00003 0.00000 0.00003 2.62207 R5 2.06422 0.00001 0.00001 0.00001 0.00002 2.06424 R6 2.06316 0.00001 0.00001 0.00001 0.00002 2.06319 R7 2.86222 0.00001 0.00009 -0.00001 0.00008 2.86230 R8 2.21709 0.00005 0.00001 0.00002 0.00003 2.21712 R9 2.69773 -0.00003 -0.00007 0.00001 -0.00006 2.69767 R10 1.81830 0.00002 0.00002 0.00001 0.00003 1.81834 R11 1.81361 0.00002 0.00003 0.00000 0.00003 1.81364 A1 1.93174 0.00001 -0.00003 0.00010 0.00007 1.93180 A2 1.77986 0.00000 -0.00002 0.00008 0.00007 1.77992 A3 1.87314 0.00000 -0.00001 0.00002 0.00000 1.87314 A4 1.94764 -0.00001 0.00000 -0.00003 -0.00003 1.94761 A5 1.95634 -0.00001 0.00000 -0.00005 -0.00005 1.95629 A6 1.96581 0.00000 0.00006 -0.00010 -0.00004 1.96576 A7 1.94331 0.00000 0.00002 -0.00003 0.00000 1.94330 A8 1.89714 0.00000 0.00011 0.00006 0.00017 1.89730 A9 1.96159 0.00001 0.00013 0.00003 0.00016 1.96175 A10 1.89861 0.00000 -0.00007 -0.00003 -0.00010 1.89850 A11 1.91045 0.00000 -0.00015 -0.00004 -0.00018 1.91027 A12 1.84943 0.00000 -0.00004 0.00000 -0.00004 1.84939 A13 2.23451 -0.00001 -0.00010 -0.00006 -0.00016 2.23435 A14 1.88069 0.00000 0.00000 0.00004 0.00004 1.88073 A15 1.75770 0.00001 0.00000 0.00010 0.00010 1.75780 A16 1.89711 0.00000 0.00006 -0.00006 -0.00001 1.89710 D1 -3.06326 0.00000 0.00031 0.00017 0.00047 -3.06279 D2 1.12878 0.00000 0.00031 0.00018 0.00050 1.12927 D3 -0.91268 0.00000 0.00023 0.00012 0.00035 -0.91233 D4 -1.09405 0.00000 0.00026 0.00031 0.00057 -1.09347 D5 3.09799 0.00001 0.00027 0.00033 0.00060 3.09859 D6 1.05653 0.00000 0.00018 0.00027 0.00045 1.05698 D7 1.12936 0.00000 0.00034 0.00011 0.00046 1.12981 D8 -0.96179 0.00000 0.00035 0.00013 0.00048 -0.96131 D9 -3.00325 0.00000 0.00026 0.00007 0.00033 -3.00292 D10 -3.11638 0.00000 0.00000 0.00005 0.00006 -3.11632 D11 1.10420 0.00000 0.00005 -0.00010 -0.00005 1.10416 D12 -1.11408 0.00001 0.00000 0.00008 0.00008 -1.11400 D13 -3.00839 0.00000 -0.00014 0.00014 0.00000 -3.00839 D14 -0.88391 0.00001 -0.00018 0.00024 0.00006 -0.88385 D15 1.32974 0.00000 -0.00014 0.00008 -0.00006 1.32968 D16 -2.66017 0.00000 -0.00153 -0.00073 -0.00225 -2.66242 D17 -0.49130 0.00000 -0.00151 -0.00076 -0.00228 -0.49357 D18 1.55329 -0.00001 -0.00170 -0.00082 -0.00252 1.55078 D19 1.97065 0.00000 -0.00018 0.00007 -0.00012 1.97054 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002918 0.000006 NO RMS Displacement 0.000675 0.000004 NO Predicted change in Energy=-2.037896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181218 1.071244 0.800952 2 1 0 0.033760 0.833005 -0.252352 3 6 0 1.346928 2.035229 0.976302 4 1 0 1.555017 2.219458 2.032704 5 1 0 1.092583 2.983014 0.497742 6 6 0 2.606995 1.547809 0.291572 7 8 0 3.720859 1.781982 0.576151 8 8 0 0.468773 -0.197696 1.351182 9 8 0 0.653182 -0.031064 2.756928 10 1 0 -0.110751 -0.508273 3.095378 11 8 0 -1.010083 1.601359 1.275348 12 1 0 -0.867981 1.928615 2.166306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089932 0.000000 3 C 1.522792 2.163179 0.000000 4 H 2.173231 3.075379 1.092349 0.000000 5 H 2.139484 2.511232 1.091792 1.775661 0.000000 6 C 2.524080 2.725497 1.514663 2.142269 2.096608 7 O 3.617284 3.896367 2.420703 2.646471 2.890754 8 O 1.412675 1.955225 2.428507 2.736244 3.351779 9 O 2.294270 3.191562 2.814512 2.530347 3.792316 10 H 2.800806 3.609323 3.617280 3.368171 4.514955 11 O 1.387541 2.003458 2.415196 2.745063 2.633410 12 H 1.923563 2.804176 2.516604 2.444045 2.782027 6 7 8 9 10 6 C 0.000000 7 O 1.173250 0.000000 8 O 2.956613 3.885340 0.000000 9 O 3.519688 4.177746 1.427548 0.000000 10 H 4.413043 5.125721 1.864008 0.962223 0.000000 11 O 3.748858 4.785740 2.330099 2.761582 2.927773 12 H 3.966750 4.858760 2.640556 2.550120 2.715694 11 12 11 O 0.000000 12 H 0.959738 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 -0.637703 -0.571178 0.434220 2 1 0 -0.497081 -0.998446 1.427003 3 6 0 0.639771 -0.685936 -0.386625 4 1 0 0.536126 -0.190658 -1.354708 5 1 0 0.854658 -1.743204 -0.554013 6 6 0 1.844997 -0.125870 0.339982 7 8 0 2.820017 0.332661 -0.124347 8 8 0 -0.943238 0.774901 0.734840 9 8 0 -1.187682 1.451695 -0.498079 10 1 0 -2.126528 1.644643 -0.413158 11 8 0 -1.699655 -1.240494 -0.157002 12 1 0 -1.765092 -0.964534 -1.073878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398711 1.7191623 1.4160332 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 307.7950578993 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 = 307.7902466091 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000007 -0.000146 Ang= 0.02 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) = -418.095385343 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.000008576 0.000010416 -0.000002230 2 1 -0.000002636 -0.000004387 0.000005487 3 6 0.000011069 -0.000005173 -0.000011393 4 1 -0.000003047 -0.000000594 0.000002472 5 1 -0.000000154 0.000002178 -0.000000479 6 6 -0.000024382 -0.000001344 0.000000074 7 8 0.000017661 0.000002958 0.000002341 8 8 0.000007526 -0.000014402 0.000023521 9 8 0.000003743 0.000006170 -0.000022042 10 1 -0.000006113 -0.000003526 0.000000537 11 8 -0.000015033 0.000005362 -0.000001420 12 1 0.000002789 0.000002343 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024382 RMS 0.000009355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023757 RMS 0.000005993 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= -2.24D-08 DEPred=-2.04D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.34D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00277 0.00354 0.00905 0.01908 Eigenvalues --- 0.04554 0.05658 0.05963 0.06524 0.09947 Eigenvalues --- 0.10883 0.13860 0.15903 0.17666 0.19980 Eigenvalues --- 0.20986 0.21579 0.24154 0.27381 0.29307 Eigenvalues --- 0.31659 0.33939 0.34083 0.35167 0.38826 Eigenvalues --- 0.46893 0.48131 0.53219 0.54535 1.07657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.63159224D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94284 0.28096 -0.30292 0.06148 0.01763 Iteration 1 RMS(Cart)= 0.00009891 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05967 0.00000 0.00000 -0.00001 -0.00001 2.05966 R2 2.87766 0.00000 0.00002 -0.00002 0.00000 2.87766 R3 2.66957 0.00001 0.00001 0.00002 0.00003 2.66960 R4 2.62207 0.00001 0.00001 0.00002 0.00003 2.62211 R5 2.06424 0.00000 0.00001 0.00000 0.00001 2.06425 R6 2.06319 0.00000 0.00001 0.00000 0.00001 2.06319 R7 2.86230 -0.00001 0.00001 -0.00003 -0.00002 2.86228 R8 2.21712 0.00002 0.00002 0.00000 0.00002 2.21714 R9 2.69767 -0.00002 -0.00006 -0.00001 -0.00007 2.69760 R10 1.81834 0.00001 0.00002 0.00000 0.00002 1.81835 R11 1.81364 0.00000 0.00002 -0.00001 0.00001 1.81365 A1 1.93180 0.00000 0.00001 0.00002 0.00003 1.93183 A2 1.77992 0.00000 0.00000 -0.00004 -0.00003 1.77989 A3 1.87314 0.00000 -0.00003 0.00002 -0.00001 1.87313 A4 1.94761 0.00000 0.00000 0.00000 -0.00001 1.94760 A5 1.95629 0.00000 -0.00001 0.00001 0.00000 1.95629 A6 1.96576 0.00000 0.00003 -0.00001 0.00002 1.96578 A7 1.94330 -0.00001 -0.00001 -0.00004 -0.00005 1.94326 A8 1.89730 0.00000 0.00002 0.00001 0.00003 1.89733 A9 1.96175 0.00000 0.00001 0.00002 0.00003 1.96178 A10 1.89850 0.00000 -0.00002 0.00000 -0.00002 1.89848 A11 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A12 1.84939 0.00000 0.00000 0.00001 0.00001 1.84940 A13 2.23435 0.00000 0.00000 0.00000 0.00000 2.23435 A14 1.88073 -0.00001 0.00001 -0.00002 -0.00001 1.88072 A15 1.75780 -0.00001 0.00001 -0.00002 -0.00001 1.75779 A16 1.89710 0.00000 0.00000 -0.00001 -0.00002 1.89709 D1 -3.06279 0.00000 0.00003 0.00003 0.00006 -3.06273 D2 1.12927 0.00000 0.00004 0.00005 0.00009 1.12936 D3 -0.91233 0.00000 0.00002 0.00002 0.00004 -0.91229 D4 -1.09347 0.00000 0.00003 0.00000 0.00003 -1.09344 D5 3.09859 0.00000 0.00005 0.00001 0.00006 3.09865 D6 1.05698 0.00000 0.00003 -0.00002 0.00002 1.05700 D7 1.12981 0.00000 0.00006 -0.00001 0.00005 1.12987 D8 -0.96131 0.00000 0.00007 0.00001 0.00008 -0.96123 D9 -3.00292 0.00000 0.00006 -0.00002 0.00004 -3.00288 D10 -3.11632 0.00000 0.00003 0.00009 0.00011 -3.11621 D11 1.10416 0.00000 0.00001 0.00009 0.00010 1.10425 D12 -1.11400 0.00000 0.00001 0.00008 0.00009 -1.11392 D13 -3.00839 0.00000 -0.00002 0.00006 0.00004 -3.00836 D14 -0.88385 0.00000 -0.00003 0.00010 0.00007 -0.88378 D15 1.32968 0.00000 -0.00002 0.00010 0.00007 1.32976 D16 -2.66242 0.00000 -0.00008 -0.00016 -0.00024 -2.66266 D17 -0.49357 0.00000 -0.00008 -0.00020 -0.00028 -0.49385 D18 1.55078 0.00000 -0.00010 -0.00019 -0.00029 1.55049 D19 1.97054 0.00000 -0.00004 -0.00003 -0.00006 1.97047 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-2.754138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181239 1.071216 0.800977 2 1 0 0.033760 0.832925 -0.252307 3 6 0 1.346957 2.035196 0.976301 4 1 0 1.555042 2.219385 2.032717 5 1 0 1.092615 2.983012 0.497791 6 6 0 2.607019 1.547808 0.291563 7 8 0 3.720886 1.782181 0.576010 8 8 0 0.468802 -0.197729 1.351229 9 8 0 0.653091 -0.031087 2.756951 10 1 0 -0.110892 -0.508282 3.095334 11 8 0 -1.010074 1.601361 1.275359 12 1 0 -0.867942 1.928693 2.166290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089926 0.000000 3 C 1.522793 2.163197 0.000000 4 H 2.173203 3.075370 1.092354 0.000000 5 H 2.139508 2.511313 1.091796 1.775658 0.000000 6 C 2.524095 2.725530 1.514652 2.142263 2.096608 7 O 3.617345 3.896420 2.420699 2.646511 2.890661 8 O 1.412689 1.955208 2.428514 2.736198 3.351807 9 O 2.294243 3.191508 2.814550 2.530347 3.792332 10 H 2.800755 3.609219 3.617306 3.368184 4.514953 11 O 1.387559 2.003459 2.415211 2.745062 2.633415 12 H 1.923572 2.804173 2.516584 2.444012 2.781953 6 7 8 9 10 6 C 0.000000 7 O 1.173260 0.000000 8 O 2.956647 3.885492 0.000000 9 O 3.519785 4.178015 1.427510 0.000000 10 H 4.413126 5.125986 1.863972 0.962231 0.000000 11 O 3.748878 4.785788 2.330141 2.761543 2.927701 12 H 3.966741 4.858785 2.640621 2.550130 2.715713 11 12 11 O 0.000000 12 H 0.959742 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 -0.637672 -0.571154 0.434235 2 1 0 -0.497061 -0.998348 1.427045 3 6 0 0.639822 -0.685857 -0.386588 4 1 0 0.536123 -0.190576 -1.354669 5 1 0 0.854772 -1.743111 -0.554007 6 6 0 1.845021 -0.125724 0.339990 7 8 0 2.820116 0.332644 -0.124369 8 8 0 -0.943294 0.774930 0.734805 9 8 0 -1.187883 1.451606 -0.498107 10 1 0 -2.126759 1.644429 -0.413139 11 8 0 -1.699579 -1.240589 -0.156974 12 1 0 -1.764978 -0.964714 -1.073883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400073 1.7190704 1.4159798 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 307.7935374658 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 = 307.7887262019 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000002 -0.000023 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) = -418.095385346 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.000001006 0.000006827 -0.000006176 2 1 -0.000001671 -0.000001040 0.000001118 3 6 0.000004633 -0.000003867 -0.000003543 4 1 -0.000000929 0.000000311 -0.000000091 5 1 -0.000000320 -0.000000772 -0.000000494 6 6 -0.000005418 0.000001454 0.000002447 7 8 0.000000345 -0.000001034 -0.000001639 8 8 0.000001549 -0.000003538 0.000004622 9 8 -0.000001073 -0.000000485 0.000001265 10 1 0.000001493 0.000001961 0.000001736 11 8 -0.000000426 -0.000000258 0.000001559 12 1 0.000000811 0.000000442 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005835 RMS 0.000001461 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= -3.03D-09 DEPred=-2.75D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.52D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00270 0.00356 0.00898 0.01893 Eigenvalues --- 0.04553 0.05534 0.06167 0.06793 0.09786 Eigenvalues --- 0.10766 0.13612 0.16155 0.17809 0.19843 Eigenvalues --- 0.21128 0.21542 0.23965 0.27902 0.29167 Eigenvalues --- 0.30831 0.33980 0.34181 0.35317 0.38902 Eigenvalues --- 0.47070 0.49059 0.53252 0.57823 1.08296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.97240279D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02994 0.02101 -0.10625 0.04705 0.00825 Iteration 1 RMS(Cart)= 0.00002109 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 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R2 2.87766 0.00000 0.00000 -0.00001 -0.00001 2.87765 R3 2.66960 0.00001 0.00000 0.00001 0.00002 2.66961 R4 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R5 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R6 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R7 2.86228 -0.00001 -0.00001 -0.00001 -0.00002 2.86226 R8 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R9 2.69760 0.00000 -0.00001 0.00000 -0.00001 2.69760 R10 1.81835 0.00000 0.00000 0.00000 0.00000 1.81835 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.93183 0.00000 0.00001 0.00001 0.00002 1.93186 A2 1.77989 0.00000 0.00000 0.00000 0.00001 1.77989 A3 1.87313 0.00000 0.00000 0.00000 0.00000 1.87313 A4 1.94760 0.00000 -0.00001 -0.00001 -0.00001 1.94759 A5 1.95629 0.00000 -0.00001 0.00000 0.00000 1.95629 A6 1.96578 0.00000 -0.00001 0.00000 -0.00001 1.96578 A7 1.94326 0.00000 -0.00001 -0.00001 -0.00002 1.94324 A8 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A9 1.96178 0.00000 0.00000 0.00001 0.00000 1.96178 A10 1.89848 0.00000 0.00000 0.00000 0.00000 1.89848 A11 1.91027 0.00000 0.00001 0.00000 0.00001 1.91028 A12 1.84940 0.00000 0.00000 0.00000 0.00001 1.84941 A13 2.23435 0.00000 0.00000 0.00000 0.00001 2.23436 A14 1.88072 0.00000 0.00000 0.00000 0.00001 1.88072 A15 1.75779 0.00000 0.00001 0.00000 0.00001 1.75780 A16 1.89709 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -3.06273 0.00000 -0.00001 0.00002 0.00001 -3.06272 D2 1.12936 0.00000 0.00000 0.00002 0.00002 1.12938 D3 -0.91229 0.00000 0.00000 0.00002 0.00001 -0.91228 D4 -1.09344 0.00000 0.00000 0.00002 0.00002 -1.09342 D5 3.09865 0.00000 0.00001 0.00003 0.00003 3.09869 D6 1.05700 0.00000 0.00001 0.00002 0.00003 1.05703 D7 1.12987 0.00000 -0.00001 0.00001 0.00000 1.12987 D8 -0.96123 0.00000 -0.00001 0.00002 0.00001 -0.96121 D9 -3.00288 0.00000 -0.00001 0.00001 0.00000 -3.00288 D10 -3.11621 0.00000 0.00002 0.00000 0.00001 -3.11620 D11 1.10425 0.00000 0.00000 -0.00001 -0.00001 1.10424 D12 -1.11392 0.00000 0.00002 -0.00001 0.00001 -1.11391 D13 -3.00836 0.00000 0.00000 0.00003 0.00003 -3.00832 D14 -0.88378 0.00000 0.00001 0.00004 0.00006 -0.88373 D15 1.32976 0.00000 0.00000 0.00003 0.00003 1.32979 D16 -2.66266 0.00000 0.00004 -0.00004 0.00000 -2.66266 D17 -0.49385 0.00000 0.00004 -0.00005 -0.00001 -0.49386 D18 1.55049 0.00000 0.00004 -0.00005 -0.00001 1.55048 D19 1.97047 0.00000 0.00000 -0.00005 -0.00004 1.97043 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.527569D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181241 1.071211 0.800964 2 1 0 0.033752 0.832915 -0.252316 3 6 0 1.346957 2.035188 0.976304 4 1 0 1.555028 2.219351 2.032728 5 1 0 1.092609 2.983016 0.497819 6 6 0 2.607011 1.547821 0.291560 7 8 0 3.720881 1.782188 0.576004 8 8 0 0.468813 -0.197735 1.351231 9 8 0 0.653100 -0.031090 2.756948 10 1 0 -0.110900 -0.508252 3.095339 11 8 0 -1.010071 1.601353 1.275357 12 1 0 -0.867920 1.928714 2.166274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522789 2.163209 0.000000 4 H 2.173191 3.075372 1.092356 0.000000 5 H 2.139506 2.511337 1.091796 1.775657 0.000000 6 C 2.524085 2.725537 1.514641 2.142262 2.096602 7 O 3.617339 3.896428 2.420695 2.646521 2.890659 8 O 1.412698 1.955219 2.428508 2.736167 3.351807 9 O 2.294252 3.191515 2.814540 2.530307 3.792317 10 H 2.800751 3.609217 3.617284 3.368127 4.514919 11 O 1.387561 2.003459 2.415207 2.745044 2.633405 12 H 1.923570 2.804169 2.516554 2.443969 2.781900 6 7 8 9 10 6 C 0.000000 7 O 1.173261 0.000000 8 O 2.956646 3.885488 0.000000 9 O 3.519782 4.178011 1.427506 0.000000 10 H 4.413123 5.125984 1.863975 0.962231 0.000000 11 O 3.748867 4.785781 2.330145 2.761543 2.927674 12 H 3.966709 4.858757 2.640632 2.550143 2.715704 11 12 11 O 0.000000 12 H 0.959742 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 -0.637667 -0.571160 0.434242 2 1 0 -0.497069 -0.998355 1.427053 3 6 0 0.639819 -0.685847 -0.386589 4 1 0 0.536097 -0.190546 -1.354659 5 1 0 0.854764 -1.743097 -0.554038 6 6 0 1.845017 -0.125733 0.339984 7 8 0 2.820112 0.332644 -0.124366 8 8 0 -0.943293 0.774935 0.734805 9 8 0 -1.187881 1.451607 -0.498103 10 1 0 -2.126766 1.644399 -0.413161 11 8 0 -1.699575 -1.240589 -0.156976 12 1 0 -1.764943 -0.964732 -1.073892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400057 1.7190762 1.4159840 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 307.7937709192 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 = 307.7889596393 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = -418.095385346 A.U. after 3 cycles NFock= 3 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 -0.000000895 0.000003459 -0.000000141 2 1 -0.000000501 -0.000001181 0.000000845 3 6 0.000001474 -0.000001405 -0.000002267 4 1 -0.000000056 0.000000449 -0.000000974 5 1 -0.000000167 -0.000000481 -0.000001017 6 6 0.000000040 -0.000000323 0.000001447 7 8 -0.000001624 -0.000000769 -0.000002058 8 8 -0.000000078 -0.000002032 0.000000293 9 8 -0.000000522 0.000000726 0.000002732 10 1 0.000001295 0.000001649 0.000000989 11 8 0.000000918 -0.000000428 0.000000739 12 1 0.000000116 0.000000336 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003459 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002013 RMS 0.000000603 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= -2.59D-10 DEPred=-2.53D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.13D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00296 0.00393 0.00900 0.01847 Eigenvalues --- 0.04558 0.05314 0.06142 0.07381 0.09564 Eigenvalues --- 0.10652 0.13760 0.16707 0.17795 0.20278 Eigenvalues --- 0.20872 0.21469 0.23060 0.27149 0.28418 Eigenvalues --- 0.29714 0.33979 0.34132 0.35092 0.38854 Eigenvalues --- 0.46475 0.49381 0.53285 0.55886 1.09735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.37996173D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.98925 0.06741 -0.02623 -0.03343 0.00300 Iteration 1 RMS(Cart)= 0.00002986 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 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R2 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 R3 2.66961 0.00000 0.00000 0.00001 0.00001 2.66962 R4 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R5 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R6 2.06319 0.00000 0.00000 0.00000 0.00000 2.06320 R7 2.86226 0.00000 0.00000 -0.00001 -0.00001 2.86225 R8 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R9 2.69760 0.00000 -0.00001 0.00001 0.00000 2.69760 R10 1.81835 0.00000 0.00000 0.00000 0.00000 1.81835 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.93186 0.00000 0.00000 0.00001 0.00001 1.93187 A2 1.77989 0.00000 0.00000 0.00000 0.00000 1.77989 A3 1.87313 0.00000 0.00000 0.00000 0.00000 1.87313 A4 1.94759 0.00000 0.00000 0.00000 0.00000 1.94758 A5 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A6 1.96578 0.00000 0.00000 0.00000 0.00000 1.96577 A7 1.94324 0.00000 0.00000 0.00000 -0.00001 1.94324 A8 1.89733 0.00000 0.00001 0.00000 0.00000 1.89733 A9 1.96178 0.00000 0.00001 0.00000 0.00001 1.96179 A10 1.89848 0.00000 0.00000 0.00000 -0.00001 1.89847 A11 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A12 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A13 2.23436 0.00000 0.00000 0.00000 0.00000 2.23436 A14 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A15 1.75780 0.00000 0.00000 0.00000 0.00000 1.75780 A16 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -3.06272 0.00000 0.00002 -0.00002 -0.00001 -3.06273 D2 1.12938 0.00000 0.00002 -0.00001 0.00000 1.12939 D3 -0.91228 0.00000 0.00001 -0.00002 -0.00001 -0.91229 D4 -1.09342 0.00000 0.00002 -0.00002 -0.00001 -1.09342 D5 3.09869 0.00000 0.00002 -0.00002 0.00000 3.09869 D6 1.05703 0.00000 0.00001 -0.00002 -0.00001 1.05702 D7 1.12987 0.00000 0.00001 -0.00003 -0.00001 1.12985 D8 -0.96121 0.00000 0.00002 -0.00002 0.00000 -0.96122 D9 -3.00288 0.00000 0.00001 -0.00002 -0.00001 -3.00289 D10 -3.11620 0.00000 0.00001 0.00000 0.00001 -3.11619 D11 1.10424 0.00000 0.00000 0.00000 0.00000 1.10425 D12 -1.11391 0.00000 0.00001 0.00000 0.00001 -1.11390 D13 -3.00832 0.00000 0.00000 -0.00003 -0.00003 -3.00835 D14 -0.88373 0.00000 0.00000 -0.00002 -0.00001 -0.88374 D15 1.32979 0.00000 0.00000 -0.00002 -0.00002 1.32976 D16 -2.66266 0.00000 -0.00007 -0.00007 -0.00014 -2.66280 D17 -0.49386 0.00000 -0.00008 -0.00007 -0.00015 -0.49401 D18 1.55048 0.00000 -0.00008 -0.00007 -0.00015 1.55033 D19 1.97043 0.00000 -0.00001 0.00005 0.00004 1.97047 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.183332D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181240 1.071214 0.800962 2 1 0 0.033745 0.832910 -0.252315 3 6 0 1.346966 2.035174 0.976304 4 1 0 1.555025 2.219338 2.032730 5 1 0 1.092636 2.983007 0.497819 6 6 0 2.607022 1.547794 0.291583 7 8 0 3.720887 1.782259 0.575963 8 8 0 0.468799 -0.197737 1.351239 9 8 0 0.653074 -0.031084 2.756957 10 1 0 -0.110911 -0.508272 3.095344 11 8 0 -1.010068 1.601367 1.275353 12 1 0 -0.867914 1.928713 2.166275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522787 2.163213 0.000000 4 H 2.173184 3.075371 1.092356 0.000000 5 H 2.139507 2.511348 1.091796 1.775654 0.000000 6 C 2.524086 2.725552 1.514636 2.142256 2.096600 7 O 3.617362 3.896450 2.420691 2.646539 2.890606 8 O 1.412703 1.955221 2.428507 2.736160 3.351810 9 O 2.294255 3.191516 2.814540 2.530300 3.792316 10 H 2.800771 3.609226 3.617299 3.368137 4.514941 11 O 1.387561 2.003458 2.415207 2.745033 2.633411 12 H 1.923568 2.804167 2.516557 2.443958 2.781913 6 7 8 9 10 6 C 0.000000 7 O 1.173262 0.000000 8 O 2.956645 3.885553 0.000000 9 O 3.519778 4.178089 1.427506 0.000000 10 H 4.413121 5.126060 1.863974 0.962230 0.000000 11 O 3.748868 4.785792 2.330146 2.761537 2.927700 12 H 3.966705 4.858770 2.640620 2.550120 2.715717 11 12 11 O 0.000000 12 H 0.959742 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 -0.637659 -0.571165 0.434246 2 1 0 -0.497065 -0.998353 1.427059 3 6 0 0.639832 -0.685816 -0.386577 4 1 0 0.536093 -0.190521 -1.354649 5 1 0 0.854811 -1.743059 -0.554030 6 6 0 1.845011 -0.125663 0.339986 7 8 0 2.820148 0.332621 -0.124371 8 8 0 -0.943322 0.774928 0.734803 9 8 0 -1.187927 1.451587 -0.498110 10 1 0 -2.126808 1.644388 -0.413151 11 8 0 -1.699549 -1.240617 -0.156980 12 1 0 -1.764925 -0.964746 -1.073892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400484 1.7190502 1.4159706 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 307.7934382698 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 = 307.7886270162 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 -0.000006 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) = -418.095385346 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000002014 0.000000418 0.000001617 2 1 -0.000000097 -0.000000968 0.000000454 3 6 0.000000060 -0.000000649 -0.000000497 4 1 0.000000193 0.000000470 -0.000001269 5 1 0.000000109 -0.000000678 -0.000001104 6 6 0.000000771 0.000000486 -0.000000699 7 8 -0.000001180 -0.000001445 -0.000001328 8 8 -0.000000298 -0.000000337 -0.000000611 9 8 0.000000046 0.000000794 0.000002465 10 1 0.000000756 0.000001768 0.000001141 11 8 0.000001660 -0.000000447 0.000000189 12 1 -0.000000007 0.000000589 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000000980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001587 RMS 0.000000439 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= 8.13D-12 DEPred=-1.18D-10 R=-6.87D-02 Trust test=-6.87D-02 RLast= 2.63D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00292 0.00571 0.00932 0.01887 Eigenvalues --- 0.04577 0.04895 0.06079 0.06983 0.09400 Eigenvalues --- 0.10409 0.13413 0.16599 0.17993 0.19393 Eigenvalues --- 0.20195 0.21404 0.22358 0.26118 0.28540 Eigenvalues --- 0.30346 0.33964 0.34222 0.35238 0.39035 Eigenvalues --- 0.46301 0.48894 0.53303 0.55119 1.07427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.80461618D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.67452 0.37118 -0.06998 0.00843 0.01585 Iteration 1 RMS(Cart)= 0.00001631 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 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R2 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 R3 2.66962 0.00000 0.00000 0.00000 0.00000 2.66962 R4 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R5 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R6 2.06320 0.00000 0.00000 0.00000 0.00000 2.06319 R7 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R8 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R9 2.69760 0.00000 0.00000 0.00000 0.00000 2.69760 R10 1.81835 0.00000 0.00000 0.00000 0.00000 1.81835 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.93187 0.00000 0.00000 0.00000 0.00000 1.93186 A2 1.77989 0.00000 0.00000 0.00000 0.00000 1.77989 A3 1.87313 0.00000 0.00000 0.00000 0.00000 1.87313 A4 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A5 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A6 1.96577 0.00000 0.00000 0.00000 0.00000 1.96577 A7 1.94324 0.00000 0.00000 0.00000 0.00000 1.94324 A8 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A9 1.96179 0.00000 -0.00001 0.00000 0.00000 1.96178 A10 1.89847 0.00000 0.00000 0.00000 0.00000 1.89848 A11 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A12 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A13 2.23436 0.00000 0.00000 0.00000 0.00000 2.23436 A14 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A15 1.75780 0.00000 0.00000 0.00000 0.00000 1.75780 A16 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -3.06273 0.00000 -0.00001 0.00001 0.00000 -3.06272 D2 1.12939 0.00000 -0.00001 0.00001 0.00000 1.12939 D3 -0.91229 0.00000 0.00000 0.00001 0.00001 -0.91228 D4 -1.09342 0.00000 -0.00001 0.00001 0.00000 -1.09342 D5 3.09869 0.00000 -0.00001 0.00001 0.00000 3.09869 D6 1.05702 0.00000 0.00000 0.00001 0.00000 1.05702 D7 1.12985 0.00000 0.00000 0.00001 0.00000 1.12986 D8 -0.96122 0.00000 -0.00001 0.00001 0.00000 -0.96121 D9 -3.00289 0.00000 0.00000 0.00001 0.00001 -3.00288 D10 -3.11619 0.00000 -0.00001 0.00001 0.00000 -3.11619 D11 1.10425 0.00000 0.00000 0.00001 0.00000 1.10425 D12 -1.11390 0.00000 -0.00001 0.00001 0.00000 -1.11390 D13 -3.00835 0.00000 0.00001 0.00000 0.00000 -3.00835 D14 -0.88374 0.00000 0.00000 0.00000 0.00000 -0.88374 D15 1.32976 0.00000 0.00001 0.00000 0.00001 1.32977 D16 -2.66280 0.00000 0.00009 -0.00001 0.00008 -2.66272 D17 -0.49401 0.00000 0.00009 -0.00001 0.00008 -0.49392 D18 1.55033 0.00000 0.00010 -0.00001 0.00009 1.55041 D19 1.97047 0.00000 -0.00001 -0.00001 -0.00002 1.97045 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.472348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181243 1.071214 0.800963 2 1 0 0.033751 0.832912 -0.252315 3 6 0 1.346963 2.035182 0.976303 4 1 0 1.555027 2.219346 2.032728 5 1 0 1.092623 2.983013 0.497820 6 6 0 2.607015 1.547812 0.291569 7 8 0 3.720884 1.782219 0.575980 8 8 0 0.468809 -0.197737 1.351235 9 8 0 0.653083 -0.031086 2.756956 10 1 0 -0.110911 -0.508260 3.095340 11 8 0 -1.010067 1.601358 1.275356 12 1 0 -0.867918 1.928706 2.166277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522788 2.163211 0.000000 4 H 2.173185 3.075370 1.092356 0.000000 5 H 2.139506 2.511343 1.091796 1.775654 0.000000 6 C 2.524084 2.725542 1.514636 2.142259 2.096599 7 O 3.617348 3.896436 2.420692 2.646532 2.890635 8 O 1.412703 1.955220 2.428509 2.736163 3.351810 9 O 2.294255 3.191516 2.814544 2.530306 3.792319 10 H 2.800760 3.609219 3.617294 3.368134 4.514930 11 O 1.387559 2.003457 2.415208 2.745037 2.633408 12 H 1.923568 2.804168 2.516560 2.443965 2.781912 6 7 8 9 10 6 C 0.000000 7 O 1.173261 0.000000 8 O 2.956646 3.885517 0.000000 9 O 3.519787 4.178054 1.427508 0.000000 10 H 4.413126 5.126024 1.863975 0.962230 0.000000 11 O 3.748865 4.785785 2.330144 2.761535 2.927680 12 H 3.966708 4.858766 2.640623 2.550123 2.715698 11 12 11 O 0.000000 12 H 0.959742 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 -0.637660 -0.571164 0.434243 2 1 0 -0.497062 -0.998354 1.427055 3 6 0 0.639828 -0.685831 -0.386585 4 1 0 0.536094 -0.190533 -1.354655 5 1 0 0.854789 -1.743077 -0.554038 6 6 0 1.845015 -0.125701 0.339982 7 8 0 2.820129 0.332638 -0.124367 8 8 0 -0.943305 0.774931 0.734806 9 8 0 -1.187912 1.451594 -0.498107 10 1 0 -2.126794 1.644386 -0.413152 11 8 0 -1.699560 -1.240602 -0.156976 12 1 0 -1.764938 -0.964734 -1.073888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400315 1.7190628 1.4159774 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 307.7936278425 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 = 307.7888165762 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000002 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) = -418.095385346 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 -0.000000972 0.000000198 0.000000430 2 1 -0.000000367 -0.000000947 0.000000421 3 6 0.000000059 -0.000000513 -0.000000639 4 1 0.000000277 0.000000408 -0.000000873 5 1 -0.000000067 -0.000000536 -0.000001150 6 6 -0.000000331 -0.000000537 -0.000000667 7 8 -0.000000144 -0.000000859 -0.000001143 8 8 0.000000061 -0.000000062 0.000000961 9 8 0.000000359 0.000000901 0.000001116 10 1 0.000000336 0.000001300 0.000001383 11 8 0.000000522 -0.000000069 0.000000186 12 1 0.000000267 0.000000716 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000116 Search for a local minimum. Step number 15 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 15 DE= 2.79D-12 DEPred=-4.47D-11 R=-6.23D-02 Trust test=-6.23D-02 RLast= 1.46D-04 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00306 0.00455 0.00896 0.01787 Eigenvalues --- 0.04435 0.04622 0.06011 0.07368 0.09337 Eigenvalues --- 0.10599 0.13241 0.16682 0.17666 0.18039 Eigenvalues --- 0.20652 0.21701 0.22468 0.25757 0.28421 Eigenvalues --- 0.30656 0.33985 0.34204 0.35271 0.39032 Eigenvalues --- 0.45317 0.48133 0.53304 0.54987 1.07740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.64248800D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.19640 -0.22676 0.08841 -0.05977 0.00173 Iteration 1 RMS(Cart)= 0.00000474 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 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R2 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 R3 2.66962 0.00000 0.00000 0.00000 0.00000 2.66962 R4 2.62211 0.00000 0.00000 0.00000 0.00000 2.62210 R5 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R6 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R7 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R8 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R9 2.69760 0.00000 0.00000 0.00000 0.00000 2.69760 R10 1.81835 0.00000 0.00000 0.00000 0.00000 1.81835 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A2 1.77989 0.00000 0.00000 0.00000 0.00000 1.77989 A3 1.87313 0.00000 0.00000 0.00000 0.00000 1.87313 A4 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A5 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A6 1.96577 0.00000 0.00000 0.00000 0.00000 1.96577 A7 1.94324 0.00000 0.00000 0.00000 0.00000 1.94324 A8 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A9 1.96178 0.00000 0.00000 0.00000 0.00000 1.96178 A10 1.89848 0.00000 0.00000 0.00000 0.00000 1.89848 A11 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A12 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A13 2.23436 0.00000 0.00000 0.00000 0.00000 2.23436 A14 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A15 1.75780 0.00000 0.00000 0.00000 0.00000 1.75780 A16 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -3.06272 0.00000 0.00000 0.00000 0.00000 -3.06272 D2 1.12939 0.00000 0.00000 0.00000 0.00000 1.12939 D3 -0.91228 0.00000 0.00000 0.00000 0.00000 -0.91227 D4 -1.09342 0.00000 0.00000 0.00000 0.00000 -1.09342 D5 3.09869 0.00000 0.00000 0.00000 0.00000 3.09869 D6 1.05702 0.00000 0.00000 0.00000 0.00000 1.05702 D7 1.12986 0.00000 0.00000 0.00000 0.00000 1.12986 D8 -0.96121 0.00000 0.00000 0.00000 0.00000 -0.96121 D9 -3.00288 0.00000 0.00000 0.00000 0.00000 -3.00288 D10 -3.11619 0.00000 0.00000 0.00000 0.00000 -3.11619 D11 1.10425 0.00000 0.00000 0.00000 0.00000 1.10425 D12 -1.11390 0.00000 0.00000 0.00000 0.00000 -1.11390 D13 -3.00835 0.00000 0.00000 0.00000 0.00001 -3.00834 D14 -0.88374 0.00000 0.00000 0.00000 0.00001 -0.88374 D15 1.32977 0.00000 0.00000 0.00000 0.00001 1.32978 D16 -2.66272 0.00000 0.00002 0.00000 0.00002 -2.66270 D17 -0.49392 0.00000 0.00002 0.00000 0.00002 -0.49390 D18 1.55041 0.00000 0.00002 0.00000 0.00002 1.55043 D19 1.97045 0.00000 -0.00001 0.00000 -0.00001 1.97044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.143315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181243 1.071214 0.800963 2 1 0 0.033752 0.832913 -0.252315 3 6 0 1.346962 2.035184 0.976303 4 1 0 1.555026 2.219346 2.032729 5 1 0 1.092619 2.983015 0.497823 6 6 0 2.607013 1.547816 0.291566 7 8 0 3.720883 1.782209 0.575985 8 8 0 0.468813 -0.197736 1.351234 9 8 0 0.653087 -0.031087 2.756955 10 1 0 -0.110911 -0.508254 3.095339 11 8 0 -1.010068 1.601354 1.275356 12 1 0 -0.867918 1.928708 2.166275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522788 2.163210 0.000000 4 H 2.173185 3.075369 1.092356 0.000000 5 H 2.139505 2.511344 1.091796 1.775654 0.000000 6 C 2.524083 2.725539 1.514635 2.142259 2.096599 7 O 3.617344 3.896431 2.420693 2.646531 2.890643 8 O 1.412703 1.955220 2.428508 2.736161 3.351809 9 O 2.294256 3.191516 2.814544 2.530305 3.792318 10 H 2.800756 3.609216 3.617289 3.368128 4.514924 11 O 1.387558 2.003457 2.415208 2.745038 2.633408 12 H 1.923567 2.804168 2.516558 2.443965 2.781906 6 7 8 9 10 6 C 0.000000 7 O 1.173261 0.000000 8 O 2.956644 3.885505 0.000000 9 O 3.519787 4.178043 1.427508 0.000000 10 H 4.413125 5.126013 1.863975 0.962230 0.000000 11 O 3.748863 4.785783 2.330144 2.761536 2.927673 12 H 3.966706 4.858763 2.640626 2.550129 2.715695 11 12 11 O 0.000000 12 H 0.959742 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 -0.637661 -0.571164 0.434242 2 1 0 -0.497062 -0.998355 1.427055 3 6 0 0.639826 -0.685835 -0.386587 4 1 0 0.536092 -0.190535 -1.354656 5 1 0 0.854782 -1.743082 -0.554043 6 6 0 1.845015 -0.125711 0.339980 7 8 0 2.820124 0.332641 -0.124366 8 8 0 -0.943300 0.774933 0.734806 9 8 0 -1.187905 1.451598 -0.498106 10 1 0 -2.126789 1.644383 -0.413153 11 8 0 -1.699564 -1.240598 -0.156975 12 1 0 -1.764939 -0.964735 -1.073888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400250 1.7190672 1.4159797 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 307.7936986897 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 = 307.7888874182 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.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) = -418.095385346 A.U. after 3 cycles NFock= 3 Conv=0.40D-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 -0.000000382 -0.000000202 0.000000342 2 1 -0.000000459 -0.000000939 0.000000486 3 6 -0.000000068 -0.000000054 -0.000000795 4 1 0.000000337 0.000000412 -0.000000799 5 1 -0.000000086 -0.000000474 -0.000001158 6 6 -0.000000162 -0.000001409 -0.000000295 7 8 -0.000000184 -0.000000318 -0.000001410 8 8 -0.000000077 -0.000000033 0.000001045 9 8 0.000000263 0.000001027 0.000000787 10 1 0.000000338 0.000001205 0.000001468 11 8 0.000000227 0.000000045 0.000000227 12 1 0.000000254 0.000000740 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000096 Search for a local minimum. Step number 16 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 15 16 DE= 8.19D-12 DEPred=-5.14D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 3.79D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00330 0.00828 0.01398 0.02038 Eigenvalues --- 0.04533 0.05291 0.06045 0.07448 0.09742 Eigenvalues --- 0.10805 0.13905 0.16244 0.17533 0.19095 Eigenvalues --- 0.20355 0.21642 0.22509 0.25512 0.28265 Eigenvalues --- 0.30647 0.33979 0.34234 0.35315 0.39427 Eigenvalues --- 0.43554 0.47589 0.53280 0.57158 1.07996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.11119254D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05468 1.21336 -0.26776 0.06688 -0.06715 Iteration 1 RMS(Cart)= 0.00000110 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 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R2 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 R3 2.66962 0.00000 0.00000 0.00000 0.00000 2.66962 R4 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R5 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R6 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R7 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R8 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R9 2.69760 0.00000 0.00000 0.00000 0.00000 2.69760 R10 1.81835 0.00000 0.00000 0.00000 0.00000 1.81835 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A2 1.77989 0.00000 0.00000 0.00000 0.00000 1.77989 A3 1.87313 0.00000 0.00000 0.00000 0.00000 1.87313 A4 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A5 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A6 1.96577 0.00000 0.00000 0.00000 0.00000 1.96577 A7 1.94324 0.00000 0.00000 0.00000 0.00000 1.94324 A8 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A9 1.96178 0.00000 0.00000 0.00000 0.00000 1.96178 A10 1.89848 0.00000 0.00000 0.00000 0.00000 1.89848 A11 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A12 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A13 2.23436 0.00000 0.00000 0.00000 0.00000 2.23436 A14 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A15 1.75780 0.00000 0.00000 0.00000 0.00000 1.75780 A16 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -3.06272 0.00000 0.00000 0.00000 0.00000 -3.06272 D2 1.12939 0.00000 0.00000 0.00000 0.00000 1.12939 D3 -0.91227 0.00000 0.00000 0.00000 0.00000 -0.91227 D4 -1.09342 0.00000 0.00000 0.00000 0.00000 -1.09342 D5 3.09869 0.00000 0.00000 0.00000 0.00000 3.09869 D6 1.05702 0.00000 0.00000 0.00000 0.00000 1.05703 D7 1.12986 0.00000 0.00000 0.00000 0.00000 1.12986 D8 -0.96121 0.00000 0.00000 0.00000 0.00000 -0.96121 D9 -3.00288 0.00000 0.00000 0.00000 0.00000 -3.00288 D10 -3.11619 0.00000 0.00000 0.00000 0.00000 -3.11619 D11 1.10425 0.00000 0.00000 0.00000 0.00000 1.10425 D12 -1.11390 0.00000 0.00000 0.00000 0.00000 -1.11390 D13 -3.00834 0.00000 0.00000 0.00000 0.00000 -3.00834 D14 -0.88374 0.00000 0.00000 0.00000 0.00000 -0.88373 D15 1.32978 0.00000 0.00000 0.00000 0.00000 1.32978 D16 -2.66270 0.00000 0.00000 0.00000 0.00000 -2.66270 D17 -0.49390 0.00000 0.00000 0.00000 0.00000 -0.49390 D18 1.55043 0.00000 0.00000 0.00000 0.00000 1.55043 D19 1.97044 0.00000 0.00000 -0.00001 0.00000 1.97043 Item Value Threshold Converged? Maximum Force 0.000000 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=-9.245778D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4127 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3876 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5146 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1733 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4275 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9622 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9597 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.6874 -DE/DX = 0.0 ! ! A2 A(2,1,8) 101.9802 -DE/DX = 0.0 ! ! A3 A(2,1,11) 107.3224 -DE/DX = 0.0 ! ! A4 A(3,1,8) 111.5883 -DE/DX = 0.0 ! ! A5 A(3,1,11) 112.0874 -DE/DX = 0.0 ! ! A6 A(8,1,11) 112.6305 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.3393 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.7091 -DE/DX = 0.0 ! ! A9 A(1,3,6) 112.4018 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.7747 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.451 -DE/DX = 0.0 ! ! A12 A(5,3,6) 105.9632 -DE/DX = 0.0 ! ! A13 A(3,6,7) 128.0195 -DE/DX = 0.0 ! ! A14 A(1,8,9) 107.7573 -DE/DX = 0.0 ! ! A15 A(8,9,10) 100.7144 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.6948 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -175.4811 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.7094 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -52.2695 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) -62.6485 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) 177.542 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 60.5631 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 64.7361 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -55.0735 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -172.0523 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -178.5444 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 63.2691 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) -63.8216 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -172.3651 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -50.6343 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) 76.1906 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) -152.5615 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) -28.2987 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) 88.8331 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 112.8978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181243 1.071214 0.800963 2 1 0 0.033752 0.832913 -0.252315 3 6 0 1.346962 2.035184 0.976303 4 1 0 1.555026 2.219346 2.032729 5 1 0 1.092619 2.983015 0.497823 6 6 0 2.607013 1.547816 0.291566 7 8 0 3.720883 1.782209 0.575985 8 8 0 0.468813 -0.197736 1.351234 9 8 0 0.653087 -0.031087 2.756955 10 1 0 -0.110911 -0.508254 3.095339 11 8 0 -1.010068 1.601354 1.275356 12 1 0 -0.867918 1.928708 2.166275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522788 2.163210 0.000000 4 H 2.173185 3.075369 1.092356 0.000000 5 H 2.139505 2.511344 1.091796 1.775654 0.000000 6 C 2.524083 2.725539 1.514635 2.142259 2.096599 7 O 3.617344 3.896431 2.420693 2.646531 2.890643 8 O 1.412703 1.955220 2.428508 2.736161 3.351809 9 O 2.294256 3.191516 2.814544 2.530305 3.792318 10 H 2.800756 3.609216 3.617289 3.368128 4.514924 11 O 1.387558 2.003457 2.415208 2.745038 2.633408 12 H 1.923567 2.804168 2.516558 2.443965 2.781906 6 7 8 9 10 6 C 0.000000 7 O 1.173261 0.000000 8 O 2.956644 3.885505 0.000000 9 O 3.519787 4.178043 1.427508 0.000000 10 H 4.413125 5.126013 1.863975 0.962230 0.000000 11 O 3.748863 4.785783 2.330144 2.761536 2.927673 12 H 3.966706 4.858763 2.640626 2.550129 2.715695 11 12 11 O 0.000000 12 H 0.959742 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 -0.637661 -0.571164 0.434242 2 1 0 -0.497062 -0.998355 1.427055 3 6 0 0.639826 -0.685835 -0.386587 4 1 0 0.536092 -0.190535 -1.354656 5 1 0 0.854782 -1.743082 -0.554043 6 6 0 1.845015 -0.125711 0.339980 7 8 0 2.820124 0.332641 -0.124366 8 8 0 -0.943300 0.774933 0.734806 9 8 0 -1.187905 1.451598 -0.498106 10 1 0 -2.126789 1.644383 -0.413153 11 8 0 -1.699564 -1.240598 -0.156975 12 1 0 -1.764939 -0.964735 -1.073888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400250 1.7190672 1.4159797 ********************************************************************** 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 -- -19.33447 -19.33240 -19.30331 -19.28693 -10.41451 Alpha occ. eigenvalues -- -10.38925 -10.33138 -1.26618 -1.20717 -1.16820 Alpha occ. eigenvalues -- -1.03590 -0.89836 -0.76685 -0.67346 -0.65161 Alpha occ. eigenvalues -- -0.63024 -0.61258 -0.58281 -0.55581 -0.55287 Alpha occ. eigenvalues -- -0.51970 -0.50338 -0.48637 -0.46849 -0.43355 Alpha occ. eigenvalues -- -0.40559 -0.38284 -0.28594 Alpha virt. eigenvalues -- 0.02197 0.03555 0.03835 0.03952 0.05066 Alpha virt. eigenvalues -- 0.05773 0.07461 0.07967 0.09669 0.10127 Alpha virt. eigenvalues -- 0.10421 0.11540 0.11705 0.12487 0.12735 Alpha virt. eigenvalues -- 0.13020 0.14740 0.15326 0.15453 0.16741 Alpha virt. eigenvalues -- 0.17039 0.19013 0.19653 0.20179 0.22036 Alpha virt. eigenvalues -- 0.22204 0.22784 0.23353 0.23918 0.24502 Alpha virt. eigenvalues -- 0.25282 0.25503 0.25799 0.26858 0.28060 Alpha virt. eigenvalues -- 0.28532 0.29318 0.30088 0.30625 0.31909 Alpha virt. eigenvalues -- 0.32107 0.33034 0.33430 0.33972 0.35634 Alpha virt. eigenvalues -- 0.35792 0.37299 0.37692 0.38135 0.39265 Alpha virt. eigenvalues -- 0.39887 0.40481 0.41189 0.41737 0.42409 Alpha virt. eigenvalues -- 0.43376 0.44382 0.44836 0.45957 0.46496 Alpha virt. eigenvalues -- 0.47547 0.48241 0.48524 0.49386 0.50188 Alpha virt. eigenvalues -- 0.51360 0.52256 0.53469 0.54003 0.54579 Alpha virt. eigenvalues -- 0.55174 0.56369 0.58710 0.58876 0.61078 Alpha virt. eigenvalues -- 0.62929 0.63507 0.65085 0.66001 0.66792 Alpha virt. eigenvalues -- 0.67842 0.69728 0.70052 0.71057 0.73357 Alpha virt. eigenvalues -- 0.73390 0.74867 0.75531 0.76191 0.78155 Alpha virt. eigenvalues -- 0.78245 0.78691 0.79250 0.80989 0.81913 Alpha virt. eigenvalues -- 0.82003 0.84355 0.84711 0.85905 0.86564 Alpha virt. eigenvalues -- 0.87385 0.89021 0.90060 0.91408 0.92075 Alpha virt. eigenvalues -- 0.93295 0.93709 0.94807 0.96023 0.96795 Alpha virt. eigenvalues -- 0.97836 0.98736 0.99073 0.99999 1.00331 Alpha virt. eigenvalues -- 1.00887 1.02843 1.03118 1.03767 1.04879 Alpha virt. eigenvalues -- 1.06965 1.07670 1.08292 1.09459 1.10520 Alpha virt. eigenvalues -- 1.12095 1.12436 1.14150 1.14406 1.15659 Alpha virt. eigenvalues -- 1.16435 1.18069 1.18840 1.20379 1.21103 Alpha virt. eigenvalues -- 1.23189 1.25162 1.26429 1.28904 1.29649 Alpha virt. eigenvalues -- 1.30020 1.32588 1.33019 1.33870 1.35081 Alpha virt. eigenvalues -- 1.36538 1.37127 1.38607 1.40001 1.41257 Alpha virt. eigenvalues -- 1.41999 1.43302 1.43643 1.44588 1.46239 Alpha virt. eigenvalues -- 1.46756 1.49340 1.51213 1.51451 1.52846 Alpha virt. eigenvalues -- 1.54648 1.55725 1.56354 1.56713 1.57738 Alpha virt. eigenvalues -- 1.59944 1.61832 1.62479 1.63159 1.63461 Alpha virt. eigenvalues -- 1.66930 1.68839 1.69851 1.70849 1.73039 Alpha virt. eigenvalues -- 1.74076 1.76346 1.78013 1.79486 1.80067 Alpha virt. eigenvalues -- 1.81360 1.82438 1.84862 1.86817 1.88045 Alpha virt. eigenvalues -- 1.89879 1.91323 1.92709 1.95661 1.96962 Alpha virt. eigenvalues -- 1.98164 2.00330 2.01200 2.05752 2.06792 Alpha virt. eigenvalues -- 2.08254 2.09982 2.10411 2.13352 2.14121 Alpha virt. eigenvalues -- 2.16509 2.19219 2.20524 2.22959 2.25103 Alpha virt. eigenvalues -- 2.26996 2.27344 2.29615 2.30734 2.32750 Alpha virt. eigenvalues -- 2.34650 2.35495 2.36329 2.38166 2.39518 Alpha virt. eigenvalues -- 2.41955 2.42988 2.43637 2.45701 2.47420 Alpha virt. eigenvalues -- 2.51799 2.53934 2.56196 2.59891 2.61713 Alpha virt. eigenvalues -- 2.62871 2.65460 2.67362 2.68995 2.70346 Alpha virt. eigenvalues -- 2.71486 2.73279 2.74256 2.75744 2.77638 Alpha virt. eigenvalues -- 2.79422 2.81736 2.82468 2.84072 2.87623 Alpha virt. eigenvalues -- 2.89597 2.91900 2.93397 2.95126 2.95549 Alpha virt. eigenvalues -- 2.99197 3.02262 3.03261 3.05211 3.11007 Alpha virt. eigenvalues -- 3.12206 3.14568 3.18688 3.18934 3.23417 Alpha virt. eigenvalues -- 3.25312 3.30383 3.33611 3.35487 3.36216 Alpha virt. eigenvalues -- 3.40125 3.42982 3.43803 3.44971 3.47064 Alpha virt. eigenvalues -- 3.48846 3.51285 3.52320 3.55674 3.56231 Alpha virt. eigenvalues -- 3.59105 3.60692 3.65859 3.66690 3.68363 Alpha virt. eigenvalues -- 3.69687 3.72422 3.74677 3.76390 3.79469 Alpha virt. eigenvalues -- 3.80161 3.83257 3.86770 3.88732 3.90631 Alpha virt. eigenvalues -- 3.96521 3.98084 4.00592 4.02537 4.04251 Alpha virt. eigenvalues -- 4.07409 4.08604 4.10250 4.11754 4.17480 Alpha virt. eigenvalues -- 4.19632 4.21666 4.23236 4.24444 4.27984 Alpha virt. eigenvalues -- 4.29925 4.31544 4.33149 4.35267 4.37786 Alpha virt. eigenvalues -- 4.41495 4.43285 4.44326 4.46119 4.50387 Alpha virt. eigenvalues -- 4.53486 4.57809 4.61747 4.62837 4.66051 Alpha virt. eigenvalues -- 4.68272 4.71222 4.72408 4.72690 4.76974 Alpha virt. eigenvalues -- 4.82464 4.84627 4.86498 4.88197 4.97255 Alpha virt. eigenvalues -- 5.01014 5.02868 5.04645 5.07923 5.09274 Alpha virt. eigenvalues -- 5.12219 5.14407 5.18251 5.22808 5.24252 Alpha virt. eigenvalues -- 5.29199 5.30761 5.33277 5.34106 5.38358 Alpha virt. eigenvalues -- 5.50803 5.52247 5.59153 5.62094 5.73749 Alpha virt. eigenvalues -- 5.79639 5.83829 5.85791 5.92746 6.08151 Alpha virt. eigenvalues -- 6.11493 6.19801 6.20600 6.22826 6.24765 Alpha virt. eigenvalues -- 6.25926 6.33102 6.35041 6.43794 6.49151 Alpha virt. eigenvalues -- 6.52506 6.54249 6.55799 6.56986 6.57839 Alpha virt. eigenvalues -- 6.63015 6.63966 6.72642 6.79036 6.80557 Alpha virt. eigenvalues -- 6.81281 6.82318 6.84463 6.86789 6.86968 Alpha virt. eigenvalues -- 6.91595 6.92299 6.95920 6.97232 6.99734 Alpha virt. eigenvalues -- 7.03298 7.06506 7.06758 7.11242 7.13071 Alpha virt. eigenvalues -- 7.14806 7.18474 7.20109 7.24992 7.27562 Alpha virt. eigenvalues -- 7.31541 7.32490 7.36369 7.47201 7.52513 Alpha virt. eigenvalues -- 7.55004 7.69819 7.75880 7.86826 8.16135 Alpha virt. eigenvalues -- 8.17298 8.36205 14.65371 14.99335 15.13701 Alpha virt. eigenvalues -- 15.35265 16.16547 17.27877 18.23169 Beta occ. eigenvalues -- -19.33444 -19.33238 -19.29613 -19.28689 -10.41456 Beta occ. eigenvalues -- -10.38099 -10.32837 -1.26610 -1.19038 -1.16806 Beta occ. eigenvalues -- -1.03570 -0.88868 -0.76360 -0.66172 -0.64998 Beta occ. eigenvalues -- -0.62053 -0.60908 -0.56836 -0.54862 -0.54448 Beta occ. eigenvalues -- -0.50047 -0.48498 -0.48022 -0.45745 -0.43205 Beta occ. eigenvalues -- -0.40254 -0.38260 Beta virt. eigenvalues -- -0.00473 0.02484 0.04152 0.04569 0.05332 Beta virt. eigenvalues -- 0.05496 0.06458 0.07860 0.08397 0.10377 Beta virt. eigenvalues -- 0.10501 0.11132 0.11798 0.12267 0.12848 Beta virt. eigenvalues -- 0.13176 0.13816 0.15092 0.15656 0.15861 Beta virt. eigenvalues -- 0.16988 0.17281 0.19696 0.19910 0.20404 Beta virt. eigenvalues -- 0.22280 0.22416 0.23096 0.24006 0.24239 Beta virt. eigenvalues -- 0.24915 0.25681 0.25787 0.26096 0.27257 Beta virt. eigenvalues -- 0.28447 0.28760 0.29457 0.30158 0.30918 Beta virt. eigenvalues -- 0.32040 0.32383 0.33137 0.33771 0.34250 Beta virt. eigenvalues -- 0.35802 0.36076 0.37413 0.37847 0.38254 Beta virt. eigenvalues -- 0.39479 0.40251 0.40740 0.41235 0.42236 Beta virt. eigenvalues -- 0.42561 0.43636 0.44917 0.45106 0.46200 Beta virt. eigenvalues -- 0.46654 0.47551 0.48403 0.48662 0.49505 Beta virt. eigenvalues -- 0.50547 0.51524 0.52396 0.53619 0.54052 Beta virt. eigenvalues -- 0.54934 0.55500 0.56515 0.58853 0.58933 Beta virt. eigenvalues -- 0.61252 0.63249 0.63893 0.65251 0.66240 Beta virt. eigenvalues -- 0.67325 0.67972 0.69975 0.70208 0.71160 Beta virt. eigenvalues -- 0.73430 0.73615 0.75053 0.75648 0.76336 Beta virt. eigenvalues -- 0.78268 0.78371 0.78686 0.79434 0.81070 Beta virt. eigenvalues -- 0.81971 0.82219 0.84741 0.84963 0.85951 Beta virt. eigenvalues -- 0.86672 0.87454 0.89107 0.90200 0.91397 Beta virt. eigenvalues -- 0.92194 0.93556 0.94030 0.94909 0.96187 Beta virt. eigenvalues -- 0.96858 0.98116 0.98852 0.99294 1.00200 Beta virt. eigenvalues -- 1.00447 1.00984 1.02991 1.03380 1.03890 Beta virt. eigenvalues -- 1.04950 1.07164 1.08239 1.08441 1.09622 Beta virt. eigenvalues -- 1.10552 1.12332 1.12628 1.14222 1.14518 Beta virt. eigenvalues -- 1.15720 1.16443 1.18335 1.19006 1.20443 Beta virt. eigenvalues -- 1.21239 1.23345 1.25287 1.26537 1.29015 Beta virt. eigenvalues -- 1.29707 1.30164 1.32664 1.33400 1.33908 Beta virt. eigenvalues -- 1.35364 1.36773 1.37324 1.38710 1.40051 Beta virt. eigenvalues -- 1.41354 1.42200 1.43460 1.43697 1.44663 Beta virt. eigenvalues -- 1.46354 1.47043 1.49489 1.51286 1.51642 Beta virt. eigenvalues -- 1.52979 1.54841 1.55799 1.56524 1.57376 Beta virt. eigenvalues -- 1.57894 1.60096 1.62066 1.62758 1.63212 Beta virt. eigenvalues -- 1.63632 1.67060 1.69031 1.69952 1.70962 Beta virt. eigenvalues -- 1.73286 1.74173 1.76616 1.78095 1.79711 Beta virt. eigenvalues -- 1.80243 1.81571 1.82666 1.85003 1.86890 Beta virt. eigenvalues -- 1.88310 1.90274 1.91585 1.92808 1.95797 Beta virt. eigenvalues -- 1.97157 1.98395 2.00620 2.01355 2.05962 Beta virt. eigenvalues -- 2.06952 2.08468 2.10030 2.10573 2.13609 Beta virt. eigenvalues -- 2.14211 2.16778 2.19391 2.20610 2.23123 Beta virt. eigenvalues -- 2.25312 2.27170 2.27633 2.30160 2.30967 Beta virt. eigenvalues -- 2.32964 2.34717 2.35695 2.36685 2.38457 Beta virt. eigenvalues -- 2.39728 2.42223 2.43545 2.43845 2.45943 Beta virt. eigenvalues -- 2.47579 2.51940 2.54118 2.56335 2.60372 Beta virt. eigenvalues -- 2.62108 2.63127 2.65900 2.68152 2.69461 Beta virt. eigenvalues -- 2.70521 2.71855 2.73560 2.74723 2.75872 Beta virt. eigenvalues -- 2.77818 2.79600 2.81952 2.82611 2.84740 Beta virt. eigenvalues -- 2.87937 2.89737 2.92358 2.93748 2.95435 Beta virt. eigenvalues -- 2.95783 2.99455 3.02350 3.03600 3.05621 Beta virt. eigenvalues -- 3.11060 3.12280 3.15031 3.19070 3.19678 Beta virt. eigenvalues -- 3.23964 3.26041 3.31414 3.34251 3.35842 Beta virt. eigenvalues -- 3.36696 3.41084 3.43923 3.44859 3.46070 Beta virt. eigenvalues -- 3.49042 3.50052 3.52934 3.54275 3.56300 Beta virt. eigenvalues -- 3.57850 3.59730 3.61762 3.67213 3.67632 Beta virt. eigenvalues -- 3.69035 3.70229 3.72718 3.75092 3.77101 Beta virt. eigenvalues -- 3.79659 3.80755 3.83498 3.86960 3.89020 Beta virt. eigenvalues -- 3.91020 3.96879 3.98410 4.01247 4.02814 Beta virt. eigenvalues -- 4.04957 4.07649 4.09106 4.10500 4.11997 Beta virt. eigenvalues -- 4.17742 4.20045 4.22024 4.23641 4.24550 Beta virt. eigenvalues -- 4.28167 4.30558 4.31902 4.33540 4.35866 Beta virt. eigenvalues -- 4.38079 4.41668 4.43379 4.44740 4.46320 Beta virt. eigenvalues -- 4.50788 4.53607 4.57908 4.62041 4.63071 Beta virt. eigenvalues -- 4.66366 4.68547 4.71473 4.72669 4.73180 Beta virt. eigenvalues -- 4.77355 4.82691 4.84907 4.86804 4.88587 Beta virt. eigenvalues -- 4.97411 5.01304 5.03183 5.04910 5.08267 Beta virt. eigenvalues -- 5.09739 5.12511 5.14571 5.18404 5.22937 Beta virt. eigenvalues -- 5.24871 5.29355 5.31731 5.33695 5.34438 Beta virt. eigenvalues -- 5.38544 5.50989 5.52522 5.59542 5.62111 Beta virt. eigenvalues -- 5.74052 5.79816 5.84188 5.85877 5.93068 Beta virt. eigenvalues -- 6.08637 6.11587 6.20156 6.21595 6.23447 Beta virt. eigenvalues -- 6.25801 6.26034 6.33196 6.35071 6.43883 Beta virt. eigenvalues -- 6.49347 6.53316 6.54800 6.55927 6.57266 Beta virt. eigenvalues -- 6.58555 6.63051 6.64062 6.72669 6.79416 Beta virt. eigenvalues -- 6.80981 6.82576 6.83799 6.85108 6.86992 Beta virt. eigenvalues -- 6.87473 6.91709 6.92328 6.95972 6.98825 Beta virt. eigenvalues -- 6.99825 7.03531 7.06587 7.06925 7.11471 Beta virt. eigenvalues -- 7.13910 7.14862 7.18547 7.20728 7.25092 Beta virt. eigenvalues -- 7.27647 7.32807 7.34103 7.36761 7.47265 Beta virt. eigenvalues -- 7.52534 7.55022 7.69831 7.75888 7.86833 Beta virt. eigenvalues -- 8.16141 8.17311 8.36211 14.65444 15.00168 Beta virt. eigenvalues -- 15.14439 15.35876 16.16670 17.28124 18.23365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378769 0.248524 -0.079751 -0.122441 0.033134 -0.021153 2 H 0.248524 0.440168 -0.051333 0.005165 -0.023018 -0.024103 3 C -0.079751 -0.051333 5.676441 0.328055 0.394066 -0.164276 4 H -0.122441 0.005165 0.328055 0.550278 -0.049105 0.053021 5 H 0.033134 -0.023018 0.394066 -0.049105 0.435961 -0.049540 6 C -0.021153 -0.024103 -0.164276 0.053021 -0.049540 6.036117 7 O 0.018703 0.003548 -0.004607 0.018766 -0.011286 0.075891 8 O -0.038900 -0.008195 0.061001 0.009988 0.003651 -0.007546 9 O -0.009228 0.001028 -0.047983 -0.025368 0.002629 0.012697 10 H -0.019000 0.003054 0.018391 0.004282 -0.001287 -0.001479 11 O -0.154832 -0.017078 0.073222 0.003955 0.001869 0.014210 12 H 0.087180 -0.005123 -0.013253 -0.004226 0.002040 -0.002008 7 8 9 10 11 12 1 C 0.018703 -0.038900 -0.009228 -0.019000 -0.154832 0.087180 2 H 0.003548 -0.008195 0.001028 0.003054 -0.017078 -0.005123 3 C -0.004607 0.061001 -0.047983 0.018391 0.073222 -0.013253 4 H 0.018766 0.009988 -0.025368 0.004282 0.003955 -0.004226 5 H -0.011286 0.003651 0.002629 -0.001287 0.001869 0.002040 6 C 0.075891 -0.007546 0.012697 -0.001479 0.014210 -0.002008 7 O 8.413304 -0.000441 -0.002228 -0.000197 -0.001187 0.000751 8 O -0.000441 8.603807 -0.183046 0.006853 -0.048991 0.004561 9 O -0.002228 -0.183046 8.305826 0.191641 0.016887 -0.000136 10 H -0.000197 0.006853 0.191641 0.633309 0.003896 0.013087 11 O -0.001187 -0.048991 0.016887 0.003896 8.611994 0.106898 12 H 0.000751 0.004561 -0.000136 0.013087 0.106898 0.653428 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.061941 -0.000830 0.031662 -0.019142 0.011393 -0.097090 2 H -0.000830 -0.016210 0.000568 -0.005287 -0.000529 0.001378 3 C 0.031662 0.000568 0.270053 -0.058989 0.010705 -0.137209 4 H -0.019142 -0.005287 -0.058989 0.037290 -0.009338 0.088982 5 H 0.011393 -0.000529 0.010705 -0.009338 -0.009892 -0.019492 6 C -0.097090 0.001378 -0.137209 0.088982 -0.019492 1.021945 7 O 0.007043 0.000645 0.012264 -0.005006 0.001801 -0.203005 8 O -0.002223 -0.000358 -0.003467 -0.000539 -0.000880 0.008525 9 O -0.002208 -0.000585 0.002103 -0.000888 0.000117 -0.000765 10 H 0.001237 -0.000046 -0.000654 -0.000424 -0.000008 0.000003 11 O -0.013686 0.004143 0.002789 0.005069 -0.000782 0.000479 12 H 0.003933 0.000218 -0.000427 -0.001632 0.000088 -0.002775 7 8 9 10 11 12 1 C 0.007043 -0.002223 -0.002208 0.001237 -0.013686 0.003933 2 H 0.000645 -0.000358 -0.000585 -0.000046 0.004143 0.000218 3 C 0.012264 -0.003467 0.002103 -0.000654 0.002789 -0.000427 4 H -0.005006 -0.000539 -0.000888 -0.000424 0.005069 -0.001632 5 H 0.001801 -0.000880 0.000117 -0.000008 -0.000782 0.000088 6 C -0.203005 0.008525 -0.000765 0.000003 0.000479 -0.002775 7 O 0.412317 -0.000852 0.000039 -0.000035 0.000167 0.000092 8 O -0.000852 0.003786 0.000400 -0.000104 0.000351 -0.000382 9 O 0.000039 0.000400 0.000839 0.000635 0.000801 0.000084 10 H -0.000035 -0.000104 0.000635 -0.000883 -0.000247 0.000182 11 O 0.000167 0.000351 0.000801 -0.000247 0.005550 -0.001375 12 H 0.000092 -0.000382 0.000084 0.000182 -0.001375 -0.000012 Mulliken charges and spin densities: 1 2 1 C 0.678996 -0.017969 2 H 0.427361 -0.016893 3 C -0.189974 0.129398 4 H 0.227631 0.030098 5 H 0.260886 -0.016817 6 C 0.078168 0.660974 7 O -0.511016 0.225470 8 O -0.402742 0.004258 9 O -0.262717 0.000574 10 H 0.147451 -0.000344 11 O -0.610845 0.003257 12 H 0.156801 -0.002006 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 1.106357 -0.034862 3 C 0.298542 0.142679 6 C 0.078168 0.660974 7 O -0.511016 0.225470 8 O -0.402742 0.004258 9 O -0.115267 0.000230 11 O -0.454043 0.001251 Electronic spatial extent (au): = 812.5719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4291 Y= -1.1076 Z= -1.6042 Tot= 3.1146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9859 YY= -40.7482 ZZ= -38.6218 XY= -6.4550 XZ= 2.6402 YZ= -0.1215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5339 YY= 0.7037 ZZ= 2.8302 XY= -6.4550 XZ= 2.6402 YZ= -0.1215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5076 YYY= 7.6180 ZZZ= -5.1265 XYY= -2.6040 XXY= 10.7501 XXZ= -8.0030 XZZ= -7.8091 YZZ= -2.5818 YYZ= -1.8219 XYZ= 1.0984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.3954 YYYY= -234.9057 ZZZZ= -97.4653 XXXY= -48.0285 XXXZ= 18.8062 YYYX= -21.6221 YYYZ= -0.1986 ZZZX= 0.7153 ZZZY= -1.0593 XXYY= -131.7664 XXZZ= -118.2844 YYZZ= -53.6253 XXYZ= 0.8461 YYXZ= 3.2168 ZZXY= 5.5172 N-N= 3.077888874182D+02 E-N=-1.598229142274D+03 KE= 4.158119558711D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00103 -1.16168 -0.41452 -0.38749 2 H(1) -0.00002 -0.09354 -0.03338 -0.03120 3 C(13) 0.12137 136.44308 48.68628 45.51251 4 H(1) 0.00559 24.98572 8.91553 8.33434 5 H(1) -0.00213 -9.50116 -3.39025 -3.16924 6 C(13) 0.29196 328.22436 117.11861 109.48386 7 O(17) 0.05161 -31.28726 -11.16407 -10.43631 8 O(17) 0.00129 -0.78441 -0.27990 -0.26165 9 O(17) 0.00071 -0.43223 -0.15423 -0.14418 10 H(1) 0.00000 -0.01522 -0.00543 -0.00508 11 O(17) 0.00015 -0.09011 -0.03215 -0.03006 12 H(1) 0.00001 0.05039 0.01798 0.01681 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014296 -0.006609 -0.007687 2 Atom 0.008765 -0.005593 -0.003172 3 Atom 0.097314 -0.066977 -0.030336 4 Atom -0.002834 -0.009150 0.011983 5 Atom -0.008900 0.018027 -0.009126 6 Atom -0.343416 -0.321684 0.665100 7 Atom -0.597204 -0.731154 1.328358 8 Atom 0.005340 -0.000735 -0.004605 9 Atom 0.000866 -0.000924 0.000057 10 Atom 0.002197 -0.000768 -0.001430 11 Atom 0.002674 -0.004880 0.002206 12 Atom 0.004002 -0.002867 -0.001136 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002692 0.005149 -0.001248 2 Atom 0.006091 -0.005338 -0.002034 3 Atom 0.097764 0.127368 0.064162 4 Atom 0.005312 0.013138 -0.007679 5 Atom 0.008194 0.008544 0.012367 6 Atom -0.009258 -0.037222 -0.052572 7 Atom 0.060873 0.359014 0.093231 8 Atom -0.001253 0.000802 0.003714 9 Atom -0.003514 0.002152 0.003297 10 Atom -0.001863 0.000667 -0.000221 11 Atom 0.004586 -0.008134 -0.002296 12 Atom 0.001296 0.002222 0.000073 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0099 -1.328 -0.474 -0.443 -0.2331 0.5064 0.8302 1 C(13) Bbb -0.0058 -0.778 -0.278 -0.260 0.0178 0.8558 -0.5170 Bcc 0.0157 2.106 0.751 0.702 0.9723 0.1057 0.2085 Baa -0.0078 -4.178 -1.491 -1.394 -0.3377 0.9409 0.0238 2 H(1) Bbb -0.0052 -2.767 -0.987 -0.923 0.3209 0.0913 0.9427 Bcc 0.0130 6.945 2.478 2.317 0.8849 0.3260 -0.3328 Baa -0.1155 -15.495 -5.529 -5.169 -0.0672 0.8426 -0.5344 3 C(13) Bbb -0.1076 -14.438 -5.152 -4.816 -0.6129 0.3877 0.6885 Bcc 0.2231 29.934 10.681 9.985 0.7873 0.3738 0.4904 Baa -0.0185 -9.874 -3.523 -3.294 -0.5901 0.6853 0.4269 4 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 0.6604 0.7138 -0.2330 Bcc 0.0202 10.796 3.852 3.601 0.4644 -0.1444 0.8738 Baa -0.0179 -9.575 -3.417 -3.194 -0.6186 -0.1257 0.7756 5 H(1) Bbb -0.0082 -4.381 -1.563 -1.461 0.7273 -0.4651 0.5048 Bcc 0.0262 13.956 4.980 4.655 0.2972 0.8763 0.3791 Baa -0.3497 -46.930 -16.746 -15.654 0.9133 0.4036 0.0544 6 C(13) Bbb -0.3195 -42.874 -15.298 -14.301 -0.4056 0.9134 0.0334 Bcc 0.6692 89.803 32.044 29.955 -0.0362 -0.0526 0.9980 Baa -0.7560 54.706 19.520 18.248 -0.4192 0.9073 0.0316 7 O(17) Bbb -0.6420 46.457 16.577 15.496 0.8902 0.4177 -0.1820 Bcc 1.3981 -101.163 -36.097 -33.744 0.1783 0.0481 0.9828 Baa -0.0070 0.507 0.181 0.169 -0.1080 -0.5227 0.8457 8 O(17) Bbb 0.0014 -0.102 -0.037 -0.034 0.1563 0.8311 0.5336 Bcc 0.0056 -0.404 -0.144 -0.135 0.9818 -0.1899 0.0081 Baa -0.0061 0.444 0.159 0.148 0.5041 0.6777 -0.5354 9 O(17) Bbb 0.0025 -0.179 -0.064 -0.060 0.5079 0.2688 0.8184 Bcc 0.0037 -0.265 -0.095 -0.089 0.6985 -0.6845 -0.2087 Baa -0.0017 -0.913 -0.326 -0.305 0.4458 0.7749 -0.4480 10 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.0760 0.4660 0.8815 Bcc 0.0032 1.708 0.609 0.570 0.8919 -0.4270 0.1489 Baa -0.0075 0.544 0.194 0.181 -0.5868 0.7461 -0.3147 11 O(17) Bbb -0.0045 0.325 0.116 0.108 0.3977 0.6041 0.6906 Bcc 0.0120 -0.869 -0.310 -0.290 0.7054 0.2801 -0.6512 Baa -0.0032 -1.697 -0.605 -0.566 -0.2407 0.9434 0.2281 12 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 -0.2822 -0.2929 0.9135 Bcc 0.0050 2.681 0.957 0.894 0.9287 0.1556 0.3367 --------------------------------------------------------------------------------- 1\1\GINC-NODE141\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,0.1812427708,1.0712143476,0.800962942\H,0.0337520187,0.83 29125852,-0.2523150798\C,1.3469616558,2.035183857,0.9763032234\H,1.555 0261419,2.2193455333,2.0327285039\H,1.092619024,2.9830150964,0.4978227 047\C,2.6070125302,1.5478160208,0.2915662342\O,3.7208828163,1.78220899 32,0.5759846021\O,0.4688131507,-0.1977364498,1.3512340285\O,0.65308744 58,-0.0310870131,2.7569548674\H,-0.1109109979,-0.5082540831,3.09533876 38\O,-1.0100675473,1.6013542772,1.2753561913\H,-0.8679178822,1.9287078 765,2.1662754145\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.0953853\S 2=0.753446\S2-1=0.\S2A=0.750007\RMSD=3.960e-09\RMSF=6.724e-07\Dipole=- 0.9907144,0.4133132,0.590971\Quadrupole=-6.043238,2.1586065,3.8846315, 0.6880214,-1.7858678,-0.9472293\PG=C01 [X(C3H5O4)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 20 hours 42 minutes 19.6 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 20:04:44 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/2496644/Gau-33928.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.1812427708,1.0712143476,0.800962942 H,0,0.0337520187,0.8329125852,-0.2523150798 C,0,1.3469616558,2.035183857,0.9763032234 H,0,1.5550261419,2.2193455333,2.0327285039 H,0,1.092619024,2.9830150964,0.4978227047 C,0,2.6070125302,1.5478160208,0.2915662342 O,0,3.7208828163,1.7822089932,0.5759846021 O,0,0.4688131507,-0.1977364498,1.3512340285 O,0,0.6530874458,-0.0310870131,2.7569548674 H,0,-0.1109109979,-0.5082540831,3.0953387638 O,0,-1.0100675473,1.6013542772,1.2753561913 H,0,-0.8679178822,1.9287078765,2.1662754145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4127 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3876 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0924 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0918 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1733 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4275 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9622 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9597 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.6874 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 101.9802 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 107.3224 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 111.5883 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 112.0874 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 112.6305 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.3393 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 108.7091 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 112.4018 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.7747 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.451 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 105.9632 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 128.0195 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 107.7573 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 100.7144 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.6948 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -175.4811 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 64.7094 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -52.2695 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) -62.6485 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) 177.542 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 60.5631 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 64.7361 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -55.0735 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -172.0523 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) -178.5444 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) 63.2691 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) -63.8216 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -172.3651 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -50.6343 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) 76.1906 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) -152.5615 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) -28.2987 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) 88.8331 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 112.8978 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 0.181243 1.071214 0.800963 2 1 0 0.033752 0.832913 -0.252315 3 6 0 1.346962 2.035184 0.976303 4 1 0 1.555026 2.219346 2.032729 5 1 0 1.092619 2.983015 0.497823 6 6 0 2.607013 1.547816 0.291566 7 8 0 3.720883 1.782209 0.575985 8 8 0 0.468813 -0.197736 1.351234 9 8 0 0.653087 -0.031087 2.756955 10 1 0 -0.110911 -0.508254 3.095339 11 8 0 -1.010068 1.601354 1.275356 12 1 0 -0.867918 1.928708 2.166275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089925 0.000000 3 C 1.522788 2.163210 0.000000 4 H 2.173185 3.075369 1.092356 0.000000 5 H 2.139505 2.511344 1.091796 1.775654 0.000000 6 C 2.524083 2.725539 1.514635 2.142259 2.096599 7 O 3.617344 3.896431 2.420693 2.646531 2.890643 8 O 1.412703 1.955220 2.428508 2.736161 3.351809 9 O 2.294256 3.191516 2.814544 2.530305 3.792318 10 H 2.800756 3.609216 3.617289 3.368128 4.514924 11 O 1.387558 2.003457 2.415208 2.745038 2.633408 12 H 1.923567 2.804168 2.516558 2.443965 2.781906 6 7 8 9 10 6 C 0.000000 7 O 1.173261 0.000000 8 O 2.956644 3.885505 0.000000 9 O 3.519787 4.178043 1.427508 0.000000 10 H 4.413125 5.126013 1.863975 0.962230 0.000000 11 O 3.748863 4.785783 2.330144 2.761536 2.927673 12 H 3.966706 4.858763 2.640626 2.550129 2.715695 11 12 11 O 0.000000 12 H 0.959742 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 -0.637661 -0.571164 0.434242 2 1 0 -0.497062 -0.998355 1.427055 3 6 0 0.639826 -0.685835 -0.386587 4 1 0 0.536092 -0.190535 -1.354656 5 1 0 0.854782 -1.743082 -0.554043 6 6 0 1.845015 -0.125711 0.339980 7 8 0 2.820124 0.332641 -0.124366 8 8 0 -0.943300 0.774933 0.734806 9 8 0 -1.187905 1.451598 -0.498106 10 1 0 -2.126789 1.644383 -0.413153 11 8 0 -1.699564 -1.240598 -0.156975 12 1 0 -1.764939 -0.964735 -1.073888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400250 1.7190672 1.4159797 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 307.7936986897 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 = 307.7888874182 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 Initial guess from the checkpoint file: "/scratch/2496644/Gau-33928.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) = -418.095385346 A.U. after 1 cycles NFock= 1 Conv=0.41D-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 0.61796867D+02 **** Warning!!: The largest beta MO coefficient is 0.46702492D+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= 4.27D+01 1.07D+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= 8.04D+00 5.50D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 4.42D-01 1.40D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.13D-02 2.63D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 1.97D-04 2.20D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 2.58D-06 2.17D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 3.28D-08 1.88D-05. 33 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 3.85D-10 1.80D-06. 8 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 4.49D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 5.55D-14 2.48D-08. 2 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 2.36D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 298 with 39 vectors. Isotropic polarizability for W= 0.000000 55.81 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 -- -19.33447 -19.33240 -19.30331 -19.28693 -10.41451 Alpha occ. eigenvalues -- -10.38925 -10.33138 -1.26618 -1.20717 -1.16820 Alpha occ. eigenvalues -- -1.03590 -0.89836 -0.76685 -0.67346 -0.65161 Alpha occ. eigenvalues -- -0.63024 -0.61258 -0.58281 -0.55581 -0.55287 Alpha occ. eigenvalues -- -0.51970 -0.50338 -0.48637 -0.46849 -0.43355 Alpha occ. eigenvalues -- -0.40559 -0.38284 -0.28594 Alpha virt. eigenvalues -- 0.02197 0.03555 0.03835 0.03952 0.05066 Alpha virt. eigenvalues -- 0.05773 0.07461 0.07967 0.09669 0.10127 Alpha virt. eigenvalues -- 0.10421 0.11540 0.11705 0.12487 0.12735 Alpha virt. eigenvalues -- 0.13020 0.14740 0.15326 0.15453 0.16741 Alpha virt. eigenvalues -- 0.17039 0.19013 0.19653 0.20179 0.22036 Alpha virt. eigenvalues -- 0.22204 0.22784 0.23353 0.23918 0.24502 Alpha virt. eigenvalues -- 0.25282 0.25503 0.25799 0.26858 0.28060 Alpha virt. eigenvalues -- 0.28532 0.29318 0.30088 0.30625 0.31909 Alpha virt. eigenvalues -- 0.32107 0.33034 0.33430 0.33972 0.35634 Alpha virt. eigenvalues -- 0.35792 0.37299 0.37692 0.38135 0.39265 Alpha virt. eigenvalues -- 0.39887 0.40481 0.41189 0.41737 0.42409 Alpha virt. eigenvalues -- 0.43376 0.44382 0.44836 0.45957 0.46496 Alpha virt. eigenvalues -- 0.47547 0.48241 0.48524 0.49386 0.50188 Alpha virt. eigenvalues -- 0.51360 0.52256 0.53469 0.54003 0.54579 Alpha virt. eigenvalues -- 0.55174 0.56369 0.58710 0.58876 0.61078 Alpha virt. eigenvalues -- 0.62929 0.63507 0.65085 0.66001 0.66792 Alpha virt. eigenvalues -- 0.67842 0.69728 0.70052 0.71057 0.73357 Alpha virt. eigenvalues -- 0.73390 0.74867 0.75531 0.76191 0.78155 Alpha virt. eigenvalues -- 0.78245 0.78691 0.79250 0.80989 0.81913 Alpha virt. eigenvalues -- 0.82003 0.84355 0.84711 0.85905 0.86564 Alpha virt. eigenvalues -- 0.87385 0.89021 0.90060 0.91408 0.92075 Alpha virt. eigenvalues -- 0.93295 0.93709 0.94807 0.96023 0.96795 Alpha virt. eigenvalues -- 0.97836 0.98736 0.99073 0.99999 1.00331 Alpha virt. eigenvalues -- 1.00887 1.02843 1.03118 1.03767 1.04879 Alpha virt. eigenvalues -- 1.06965 1.07670 1.08292 1.09459 1.10520 Alpha virt. eigenvalues -- 1.12095 1.12436 1.14150 1.14406 1.15659 Alpha virt. eigenvalues -- 1.16435 1.18069 1.18840 1.20379 1.21103 Alpha virt. eigenvalues -- 1.23189 1.25162 1.26429 1.28904 1.29649 Alpha virt. eigenvalues -- 1.30020 1.32588 1.33019 1.33870 1.35081 Alpha virt. eigenvalues -- 1.36538 1.37127 1.38607 1.40001 1.41257 Alpha virt. eigenvalues -- 1.41999 1.43302 1.43643 1.44588 1.46239 Alpha virt. eigenvalues -- 1.46756 1.49340 1.51213 1.51451 1.52846 Alpha virt. eigenvalues -- 1.54648 1.55725 1.56354 1.56713 1.57738 Alpha virt. eigenvalues -- 1.59944 1.61832 1.62479 1.63159 1.63461 Alpha virt. eigenvalues -- 1.66930 1.68839 1.69851 1.70849 1.73039 Alpha virt. eigenvalues -- 1.74076 1.76346 1.78013 1.79486 1.80067 Alpha virt. eigenvalues -- 1.81360 1.82438 1.84862 1.86817 1.88045 Alpha virt. eigenvalues -- 1.89879 1.91323 1.92709 1.95661 1.96962 Alpha virt. eigenvalues -- 1.98164 2.00330 2.01200 2.05752 2.06792 Alpha virt. eigenvalues -- 2.08254 2.09982 2.10411 2.13352 2.14121 Alpha virt. eigenvalues -- 2.16509 2.19219 2.20524 2.22959 2.25103 Alpha virt. eigenvalues -- 2.26996 2.27344 2.29615 2.30734 2.32750 Alpha virt. eigenvalues -- 2.34650 2.35495 2.36329 2.38166 2.39518 Alpha virt. eigenvalues -- 2.41955 2.42988 2.43637 2.45701 2.47420 Alpha virt. eigenvalues -- 2.51799 2.53934 2.56196 2.59891 2.61713 Alpha virt. eigenvalues -- 2.62871 2.65460 2.67362 2.68995 2.70346 Alpha virt. eigenvalues -- 2.71486 2.73279 2.74256 2.75744 2.77638 Alpha virt. eigenvalues -- 2.79422 2.81736 2.82468 2.84072 2.87623 Alpha virt. eigenvalues -- 2.89597 2.91900 2.93397 2.95126 2.95549 Alpha virt. eigenvalues -- 2.99197 3.02262 3.03261 3.05211 3.11007 Alpha virt. eigenvalues -- 3.12206 3.14568 3.18688 3.18934 3.23417 Alpha virt. eigenvalues -- 3.25312 3.30383 3.33611 3.35487 3.36216 Alpha virt. eigenvalues -- 3.40125 3.42982 3.43803 3.44971 3.47064 Alpha virt. eigenvalues -- 3.48846 3.51285 3.52320 3.55674 3.56231 Alpha virt. eigenvalues -- 3.59105 3.60692 3.65859 3.66690 3.68363 Alpha virt. eigenvalues -- 3.69687 3.72422 3.74677 3.76390 3.79469 Alpha virt. eigenvalues -- 3.80161 3.83257 3.86770 3.88732 3.90631 Alpha virt. eigenvalues -- 3.96521 3.98084 4.00592 4.02537 4.04251 Alpha virt. eigenvalues -- 4.07409 4.08604 4.10250 4.11754 4.17480 Alpha virt. eigenvalues -- 4.19632 4.21666 4.23236 4.24444 4.27984 Alpha virt. eigenvalues -- 4.29925 4.31544 4.33149 4.35267 4.37786 Alpha virt. eigenvalues -- 4.41495 4.43285 4.44326 4.46119 4.50387 Alpha virt. eigenvalues -- 4.53486 4.57809 4.61747 4.62837 4.66051 Alpha virt. eigenvalues -- 4.68272 4.71222 4.72408 4.72690 4.76974 Alpha virt. eigenvalues -- 4.82464 4.84627 4.86498 4.88197 4.97255 Alpha virt. eigenvalues -- 5.01014 5.02868 5.04645 5.07923 5.09274 Alpha virt. eigenvalues -- 5.12219 5.14407 5.18251 5.22808 5.24252 Alpha virt. eigenvalues -- 5.29199 5.30761 5.33277 5.34106 5.38358 Alpha virt. eigenvalues -- 5.50803 5.52247 5.59153 5.62094 5.73749 Alpha virt. eigenvalues -- 5.79639 5.83829 5.85791 5.92746 6.08151 Alpha virt. eigenvalues -- 6.11493 6.19801 6.20600 6.22826 6.24765 Alpha virt. eigenvalues -- 6.25926 6.33102 6.35041 6.43794 6.49151 Alpha virt. eigenvalues -- 6.52506 6.54249 6.55799 6.56985 6.57839 Alpha virt. eigenvalues -- 6.63015 6.63966 6.72642 6.79036 6.80557 Alpha virt. eigenvalues -- 6.81281 6.82318 6.84463 6.86789 6.86968 Alpha virt. eigenvalues -- 6.91595 6.92299 6.95920 6.97232 6.99734 Alpha virt. eigenvalues -- 7.03298 7.06506 7.06758 7.11242 7.13071 Alpha virt. eigenvalues -- 7.14806 7.18474 7.20109 7.24992 7.27562 Alpha virt. eigenvalues -- 7.31541 7.32490 7.36369 7.47201 7.52513 Alpha virt. eigenvalues -- 7.55004 7.69819 7.75880 7.86826 8.16135 Alpha virt. eigenvalues -- 8.17298 8.36205 14.65371 14.99335 15.13701 Alpha virt. eigenvalues -- 15.35265 16.16547 17.27877 18.23169 Beta occ. eigenvalues -- -19.33444 -19.33238 -19.29613 -19.28689 -10.41456 Beta occ. eigenvalues -- -10.38098 -10.32836 -1.26610 -1.19038 -1.16806 Beta occ. eigenvalues -- -1.03571 -0.88868 -0.76360 -0.66172 -0.64998 Beta occ. eigenvalues -- -0.62053 -0.60908 -0.56836 -0.54862 -0.54448 Beta occ. eigenvalues -- -0.50047 -0.48498 -0.48022 -0.45745 -0.43205 Beta occ. eigenvalues -- -0.40254 -0.38260 Beta virt. eigenvalues -- -0.00473 0.02484 0.04152 0.04569 0.05332 Beta virt. eigenvalues -- 0.05496 0.06458 0.07860 0.08397 0.10377 Beta virt. eigenvalues -- 0.10501 0.11132 0.11798 0.12267 0.12848 Beta virt. eigenvalues -- 0.13176 0.13816 0.15092 0.15656 0.15861 Beta virt. eigenvalues -- 0.16988 0.17281 0.19696 0.19910 0.20404 Beta virt. eigenvalues -- 0.22280 0.22416 0.23096 0.24006 0.24239 Beta virt. eigenvalues -- 0.24915 0.25681 0.25787 0.26096 0.27257 Beta virt. eigenvalues -- 0.28447 0.28760 0.29457 0.30158 0.30918 Beta virt. eigenvalues -- 0.32040 0.32383 0.33137 0.33771 0.34250 Beta virt. eigenvalues -- 0.35802 0.36076 0.37413 0.37848 0.38254 Beta virt. eigenvalues -- 0.39479 0.40251 0.40740 0.41235 0.42236 Beta virt. eigenvalues -- 0.42561 0.43636 0.44917 0.45106 0.46200 Beta virt. eigenvalues -- 0.46654 0.47551 0.48403 0.48662 0.49505 Beta virt. eigenvalues -- 0.50547 0.51524 0.52396 0.53619 0.54052 Beta virt. eigenvalues -- 0.54934 0.55500 0.56515 0.58853 0.58933 Beta virt. eigenvalues -- 0.61252 0.63249 0.63893 0.65251 0.66240 Beta virt. eigenvalues -- 0.67325 0.67972 0.69975 0.70208 0.71160 Beta virt. eigenvalues -- 0.73430 0.73615 0.75053 0.75648 0.76336 Beta virt. eigenvalues -- 0.78268 0.78371 0.78686 0.79434 0.81070 Beta virt. eigenvalues -- 0.81971 0.82219 0.84741 0.84963 0.85951 Beta virt. eigenvalues -- 0.86672 0.87454 0.89107 0.90200 0.91397 Beta virt. eigenvalues -- 0.92194 0.93556 0.94030 0.94909 0.96187 Beta virt. eigenvalues -- 0.96858 0.98116 0.98852 0.99294 1.00200 Beta virt. eigenvalues -- 1.00447 1.00984 1.02991 1.03380 1.03890 Beta virt. eigenvalues -- 1.04950 1.07164 1.08239 1.08441 1.09622 Beta virt. eigenvalues -- 1.10552 1.12332 1.12628 1.14222 1.14518 Beta virt. eigenvalues -- 1.15720 1.16443 1.18335 1.19006 1.20443 Beta virt. eigenvalues -- 1.21239 1.23345 1.25287 1.26537 1.29015 Beta virt. eigenvalues -- 1.29707 1.30164 1.32664 1.33400 1.33908 Beta virt. eigenvalues -- 1.35364 1.36773 1.37324 1.38710 1.40051 Beta virt. eigenvalues -- 1.41354 1.42200 1.43460 1.43697 1.44663 Beta virt. eigenvalues -- 1.46354 1.47043 1.49489 1.51286 1.51642 Beta virt. eigenvalues -- 1.52979 1.54841 1.55799 1.56524 1.57376 Beta virt. eigenvalues -- 1.57894 1.60096 1.62066 1.62758 1.63212 Beta virt. eigenvalues -- 1.63632 1.67060 1.69031 1.69952 1.70962 Beta virt. eigenvalues -- 1.73286 1.74173 1.76616 1.78095 1.79711 Beta virt. eigenvalues -- 1.80243 1.81571 1.82666 1.85003 1.86890 Beta virt. eigenvalues -- 1.88310 1.90274 1.91585 1.92808 1.95797 Beta virt. eigenvalues -- 1.97157 1.98395 2.00620 2.01355 2.05962 Beta virt. eigenvalues -- 2.06952 2.08468 2.10030 2.10573 2.13609 Beta virt. eigenvalues -- 2.14211 2.16778 2.19391 2.20610 2.23123 Beta virt. eigenvalues -- 2.25312 2.27170 2.27633 2.30160 2.30967 Beta virt. eigenvalues -- 2.32964 2.34717 2.35695 2.36685 2.38457 Beta virt. eigenvalues -- 2.39728 2.42223 2.43545 2.43845 2.45943 Beta virt. eigenvalues -- 2.47579 2.51940 2.54118 2.56335 2.60372 Beta virt. eigenvalues -- 2.62108 2.63127 2.65900 2.68152 2.69461 Beta virt. eigenvalues -- 2.70521 2.71855 2.73560 2.74723 2.75872 Beta virt. eigenvalues -- 2.77818 2.79600 2.81952 2.82611 2.84740 Beta virt. eigenvalues -- 2.87937 2.89737 2.92358 2.93748 2.95435 Beta virt. eigenvalues -- 2.95783 2.99455 3.02350 3.03600 3.05621 Beta virt. eigenvalues -- 3.11060 3.12280 3.15031 3.19070 3.19678 Beta virt. eigenvalues -- 3.23964 3.26041 3.31414 3.34251 3.35842 Beta virt. eigenvalues -- 3.36696 3.41084 3.43923 3.44859 3.46070 Beta virt. eigenvalues -- 3.49042 3.50052 3.52934 3.54275 3.56300 Beta virt. eigenvalues -- 3.57850 3.59730 3.61762 3.67213 3.67632 Beta virt. eigenvalues -- 3.69035 3.70229 3.72718 3.75092 3.77101 Beta virt. eigenvalues -- 3.79659 3.80755 3.83498 3.86960 3.89020 Beta virt. eigenvalues -- 3.91020 3.96879 3.98410 4.01247 4.02814 Beta virt. eigenvalues -- 4.04957 4.07649 4.09106 4.10500 4.11997 Beta virt. eigenvalues -- 4.17742 4.20045 4.22024 4.23641 4.24550 Beta virt. eigenvalues -- 4.28167 4.30558 4.31902 4.33540 4.35866 Beta virt. eigenvalues -- 4.38079 4.41668 4.43379 4.44740 4.46320 Beta virt. eigenvalues -- 4.50788 4.53607 4.57908 4.62041 4.63071 Beta virt. eigenvalues -- 4.66366 4.68547 4.71473 4.72669 4.73180 Beta virt. eigenvalues -- 4.77355 4.82691 4.84907 4.86804 4.88587 Beta virt. eigenvalues -- 4.97411 5.01304 5.03183 5.04910 5.08267 Beta virt. eigenvalues -- 5.09739 5.12511 5.14571 5.18404 5.22937 Beta virt. eigenvalues -- 5.24871 5.29355 5.31731 5.33695 5.34438 Beta virt. eigenvalues -- 5.38544 5.50989 5.52522 5.59542 5.62111 Beta virt. eigenvalues -- 5.74052 5.79816 5.84188 5.85877 5.93068 Beta virt. eigenvalues -- 6.08637 6.11587 6.20156 6.21595 6.23447 Beta virt. eigenvalues -- 6.25801 6.26034 6.33196 6.35071 6.43883 Beta virt. eigenvalues -- 6.49347 6.53316 6.54800 6.55927 6.57266 Beta virt. eigenvalues -- 6.58555 6.63051 6.64062 6.72669 6.79416 Beta virt. eigenvalues -- 6.80981 6.82576 6.83799 6.85108 6.86992 Beta virt. eigenvalues -- 6.87473 6.91709 6.92328 6.95972 6.98825 Beta virt. eigenvalues -- 6.99825 7.03531 7.06587 7.06925 7.11471 Beta virt. eigenvalues -- 7.13910 7.14862 7.18547 7.20728 7.25092 Beta virt. eigenvalues -- 7.27647 7.32807 7.34103 7.36761 7.47265 Beta virt. eigenvalues -- 7.52534 7.55022 7.69831 7.75888 7.86833 Beta virt. eigenvalues -- 8.16141 8.17311 8.36211 14.65444 15.00168 Beta virt. eigenvalues -- 15.14439 15.35876 16.16670 17.28124 18.23365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378770 0.248524 -0.079751 -0.122441 0.033134 -0.021153 2 H 0.248524 0.440168 -0.051333 0.005165 -0.023018 -0.024103 3 C -0.079751 -0.051333 5.676441 0.328055 0.394066 -0.164276 4 H -0.122441 0.005165 0.328055 0.550279 -0.049105 0.053021 5 H 0.033134 -0.023018 0.394066 -0.049105 0.435961 -0.049540 6 C -0.021153 -0.024103 -0.164276 0.053021 -0.049540 6.036116 7 O 0.018703 0.003548 -0.004608 0.018766 -0.011286 0.075891 8 O -0.038901 -0.008195 0.061001 0.009988 0.003651 -0.007546 9 O -0.009229 0.001028 -0.047983 -0.025369 0.002629 0.012697 10 H -0.019000 0.003054 0.018391 0.004282 -0.001287 -0.001479 11 O -0.154832 -0.017078 0.073222 0.003955 0.001869 0.014210 12 H 0.087180 -0.005123 -0.013253 -0.004226 0.002040 -0.002008 7 8 9 10 11 12 1 C 0.018703 -0.038901 -0.009229 -0.019000 -0.154832 0.087180 2 H 0.003548 -0.008195 0.001028 0.003054 -0.017078 -0.005123 3 C -0.004608 0.061001 -0.047983 0.018391 0.073222 -0.013253 4 H 0.018766 0.009988 -0.025369 0.004282 0.003955 -0.004226 5 H -0.011286 0.003651 0.002629 -0.001287 0.001869 0.002040 6 C 0.075891 -0.007546 0.012697 -0.001479 0.014210 -0.002008 7 O 8.413305 -0.000441 -0.002228 -0.000197 -0.001187 0.000751 8 O -0.000441 8.603808 -0.183046 0.006853 -0.048991 0.004561 9 O -0.002228 -0.183046 8.305825 0.191640 0.016887 -0.000136 10 H -0.000197 0.006853 0.191640 0.633310 0.003896 0.013087 11 O -0.001187 -0.048991 0.016887 0.003896 8.611994 0.106898 12 H 0.000751 0.004561 -0.000136 0.013087 0.106898 0.653428 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.061942 -0.000830 0.031662 -0.019142 0.011393 -0.097090 2 H -0.000830 -0.016210 0.000568 -0.005287 -0.000529 0.001378 3 C 0.031662 0.000568 0.270053 -0.058989 0.010705 -0.137210 4 H -0.019142 -0.005287 -0.058989 0.037290 -0.009338 0.088983 5 H 0.011393 -0.000529 0.010705 -0.009338 -0.009892 -0.019493 6 C -0.097090 0.001378 -0.137210 0.088983 -0.019493 1.021946 7 O 0.007043 0.000645 0.012264 -0.005006 0.001801 -0.203006 8 O -0.002223 -0.000358 -0.003467 -0.000539 -0.000880 0.008525 9 O -0.002208 -0.000585 0.002103 -0.000888 0.000117 -0.000765 10 H 0.001237 -0.000046 -0.000654 -0.000424 -0.000008 0.000003 11 O -0.013686 0.004143 0.002789 0.005069 -0.000782 0.000479 12 H 0.003933 0.000218 -0.000427 -0.001632 0.000088 -0.002775 7 8 9 10 11 12 1 C 0.007043 -0.002223 -0.002208 0.001237 -0.013686 0.003933 2 H 0.000645 -0.000358 -0.000585 -0.000046 0.004143 0.000218 3 C 0.012264 -0.003467 0.002103 -0.000654 0.002789 -0.000427 4 H -0.005006 -0.000539 -0.000888 -0.000424 0.005069 -0.001632 5 H 0.001801 -0.000880 0.000117 -0.000008 -0.000782 0.000088 6 C -0.203006 0.008525 -0.000765 0.000003 0.000479 -0.002775 7 O 0.412317 -0.000852 0.000039 -0.000035 0.000167 0.000092 8 O -0.000852 0.003786 0.000400 -0.000104 0.000351 -0.000382 9 O 0.000039 0.000400 0.000839 0.000635 0.000801 0.000084 10 H -0.000035 -0.000104 0.000635 -0.000883 -0.000247 0.000182 11 O 0.000167 0.000351 0.000801 -0.000247 0.005550 -0.001375 12 H 0.000092 -0.000382 0.000084 0.000182 -0.001375 -0.000012 Mulliken charges and spin densities: 1 2 1 C 0.678996 -0.017969 2 H 0.427361 -0.016893 3 C -0.189974 0.129398 4 H 0.227631 0.030098 5 H 0.260886 -0.016818 6 C 0.078169 0.660974 7 O -0.511017 0.225470 8 O -0.402743 0.004258 9 O -0.262716 0.000574 10 H 0.147450 -0.000344 11 O -0.610844 0.003257 12 H 0.156801 -0.002006 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 1.106357 -0.034862 3 C 0.298543 0.142679 6 C 0.078169 0.660974 7 O -0.511017 0.225470 8 O -0.402743 0.004258 9 O -0.115266 0.000230 11 O -0.454043 0.001251 APT charges: 1 1 C 0.859771 2 H -0.003032 3 C -0.030108 4 H 0.005316 5 H 0.035331 6 C 0.408607 7 O -0.500208 8 O -0.371711 9 O -0.301559 10 H 0.264578 11 O -0.639141 12 H 0.272155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.856739 3 C 0.010540 6 C 0.408607 7 O -0.500208 8 O -0.371711 9 O -0.036981 11 O -0.366986 Electronic spatial extent (au): = 812.5719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4291 Y= -1.1076 Z= -1.6042 Tot= 3.1146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9859 YY= -40.7482 ZZ= -38.6218 XY= -6.4550 XZ= 2.6402 YZ= -0.1215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5339 YY= 0.7037 ZZ= 2.8302 XY= -6.4550 XZ= 2.6402 YZ= -0.1215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5077 YYY= 7.6180 ZZZ= -5.1265 XYY= -2.6040 XXY= 10.7500 XXZ= -8.0030 XZZ= -7.8091 YZZ= -2.5818 YYZ= -1.8219 XYZ= 1.0984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.3956 YYYY= -234.9057 ZZZZ= -97.4653 XXXY= -48.0285 XXXZ= 18.8062 YYYX= -21.6221 YYYZ= -0.1986 ZZZX= 0.7153 ZZZY= -1.0593 XXYY= -131.7664 XXZZ= -118.2844 YYZZ= -53.6253 XXYZ= 0.8461 YYXZ= 3.2168 ZZXY= 5.5172 N-N= 3.077888874182D+02 E-N=-1.598229144707D+03 KE= 4.158119577127D+02 Exact polarizability: 62.524 1.440 52.822 1.456 -2.255 52.083 Approx polarizability: 60.966 2.941 56.174 0.381 -4.148 59.202 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00103 -1.16169 -0.41452 -0.38750 2 H(1) -0.00002 -0.09354 -0.03338 -0.03120 3 C(13) 0.12137 136.44303 48.68626 45.51250 4 H(1) 0.00559 24.98585 8.91557 8.33438 5 H(1) -0.00213 -9.50118 -3.39026 -3.16925 6 C(13) 0.29196 328.22444 117.11864 109.48389 7 O(17) 0.05161 -31.28724 -11.16407 -10.43630 8 O(17) 0.00129 -0.78441 -0.27990 -0.26165 9 O(17) 0.00071 -0.43223 -0.15423 -0.14418 10 H(1) 0.00000 -0.01522 -0.00543 -0.00508 11 O(17) 0.00015 -0.09011 -0.03215 -0.03006 12 H(1) 0.00001 0.05039 0.01798 0.01681 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014296 -0.006609 -0.007687 2 Atom 0.008765 -0.005593 -0.003172 3 Atom 0.097314 -0.066977 -0.030336 4 Atom -0.002834 -0.009150 0.011983 5 Atom -0.008900 0.018027 -0.009126 6 Atom -0.343416 -0.321684 0.665100 7 Atom -0.597203 -0.731154 1.328357 8 Atom 0.005340 -0.000735 -0.004605 9 Atom 0.000866 -0.000924 0.000057 10 Atom 0.002197 -0.000768 -0.001430 11 Atom 0.002674 -0.004880 0.002206 12 Atom 0.004002 -0.002867 -0.001136 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002692 0.005149 -0.001248 2 Atom 0.006091 -0.005338 -0.002034 3 Atom 0.097764 0.127368 0.064162 4 Atom 0.005312 0.013138 -0.007679 5 Atom 0.008194 0.008544 0.012367 6 Atom -0.009258 -0.037222 -0.052574 7 Atom 0.060872 0.359015 0.093227 8 Atom -0.001253 0.000802 0.003714 9 Atom -0.003514 0.002152 0.003297 10 Atom -0.001863 0.000667 -0.000221 11 Atom 0.004586 -0.008134 -0.002296 12 Atom 0.001296 0.002222 0.000073 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0099 -1.328 -0.474 -0.443 -0.2331 0.5064 0.8302 1 C(13) Bbb -0.0058 -0.778 -0.278 -0.260 0.0178 0.8558 -0.5170 Bcc 0.0157 2.106 0.751 0.702 0.9723 0.1057 0.2085 Baa -0.0078 -4.178 -1.491 -1.394 -0.3377 0.9409 0.0238 2 H(1) Bbb -0.0052 -2.767 -0.987 -0.923 0.3209 0.0913 0.9427 Bcc 0.0130 6.945 2.478 2.317 0.8849 0.3260 -0.3328 Baa -0.1155 -15.495 -5.529 -5.169 -0.0672 0.8426 -0.5344 3 C(13) Bbb -0.1076 -14.438 -5.152 -4.816 -0.6129 0.3877 0.6885 Bcc 0.2231 29.934 10.681 9.985 0.7873 0.3738 0.4904 Baa -0.0185 -9.874 -3.523 -3.294 -0.5901 0.6853 0.4269 4 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 0.6604 0.7138 -0.2330 Bcc 0.0202 10.796 3.852 3.601 0.4644 -0.1444 0.8738 Baa -0.0179 -9.575 -3.417 -3.194 -0.6186 -0.1257 0.7756 5 H(1) Bbb -0.0082 -4.381 -1.563 -1.461 0.7273 -0.4651 0.5048 Bcc 0.0262 13.956 4.980 4.655 0.2972 0.8763 0.3791 Baa -0.3497 -46.930 -16.746 -15.654 0.9133 0.4036 0.0544 6 C(13) Bbb -0.3195 -42.874 -15.298 -14.301 -0.4056 0.9134 0.0334 Bcc 0.6692 89.803 32.044 29.955 -0.0362 -0.0526 0.9980 Baa -0.7560 54.706 19.520 18.248 -0.4192 0.9073 0.0316 7 O(17) Bbb -0.6420 46.457 16.577 15.496 0.8902 0.4177 -0.1820 Bcc 1.3981 -101.163 -36.097 -33.744 0.1783 0.0481 0.9828 Baa -0.0070 0.507 0.181 0.169 -0.1080 -0.5227 0.8457 8 O(17) Bbb 0.0014 -0.102 -0.037 -0.034 0.1563 0.8311 0.5336 Bcc 0.0056 -0.404 -0.144 -0.135 0.9818 -0.1899 0.0081 Baa -0.0061 0.444 0.159 0.148 0.5041 0.6777 -0.5354 9 O(17) Bbb 0.0025 -0.179 -0.064 -0.060 0.5079 0.2688 0.8184 Bcc 0.0037 -0.265 -0.095 -0.089 0.6985 -0.6845 -0.2087 Baa -0.0017 -0.913 -0.326 -0.305 0.4458 0.7749 -0.4480 10 H(1) Bbb -0.0015 -0.794 -0.283 -0.265 0.0760 0.4660 0.8815 Bcc 0.0032 1.708 0.609 0.570 0.8919 -0.4270 0.1489 Baa -0.0075 0.544 0.194 0.181 -0.5868 0.7461 -0.3147 11 O(17) Bbb -0.0045 0.325 0.116 0.108 0.3977 0.6041 0.6906 Bcc 0.0120 -0.869 -0.310 -0.290 0.7054 0.2801 -0.6512 Baa -0.0032 -1.697 -0.605 -0.566 -0.2407 0.9434 0.2281 12 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 -0.2822 -0.2929 0.9135 Bcc 0.0050 2.681 0.957 0.894 0.9287 0.1556 0.3367 --------------------------------------------------------------------------------- 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 --- -0.0016 -0.0011 -0.0008 1.2009 3.2236 12.5277 Low frequencies --- 54.2504 111.1291 172.7268 Diagonal vibrational polarizability: 19.2558935 102.7454804 26.0498248 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 -- 54.2336 111.1275 172.7257 Red. masses -- 7.3395 6.9324 3.6758 Frc consts -- 0.0127 0.0504 0.0646 IR Inten -- 0.6344 0.6419 12.4205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.01 -0.10 -0.04 0.05 0.00 0.01 -0.02 2 1 -0.12 -0.11 0.02 -0.22 -0.08 0.05 0.17 0.06 -0.02 3 6 -0.03 -0.24 0.05 -0.01 0.01 0.19 -0.08 0.17 -0.15 4 1 -0.02 -0.42 -0.05 -0.05 -0.25 0.05 -0.13 0.43 -0.01 5 1 -0.03 -0.28 0.26 0.20 0.01 0.43 -0.11 0.21 -0.44 6 6 -0.07 -0.08 -0.01 -0.10 0.43 0.01 -0.03 -0.06 -0.05 7 8 -0.29 0.35 -0.04 0.08 -0.17 -0.21 -0.01 0.01 0.08 8 8 0.13 -0.05 0.01 -0.20 -0.08 0.08 -0.12 -0.03 -0.01 9 8 0.34 0.00 0.00 0.24 0.06 0.06 0.20 0.07 -0.04 10 1 0.38 0.21 -0.05 0.24 0.14 -0.21 0.25 0.34 -0.13 11 8 -0.10 0.04 -0.02 0.01 -0.08 -0.13 0.01 -0.18 0.16 12 1 -0.05 0.07 -0.02 0.18 -0.13 -0.15 -0.15 -0.28 0.14 4 5 6 A A A Frequencies -- 207.5956 231.0350 297.7765 Red. masses -- 1.6871 2.4970 3.2512 Frc consts -- 0.0428 0.0785 0.1699 IR Inten -- 99.2903 94.5276 0.8408 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.03 -0.04 -0.06 0.02 0.02 -0.08 2 1 0.05 -0.06 -0.04 0.10 -0.03 -0.06 0.04 0.14 -0.03 3 6 0.00 0.00 -0.05 -0.02 -0.03 -0.11 0.05 -0.16 -0.01 4 1 -0.02 -0.04 -0.07 -0.05 -0.05 -0.12 0.13 -0.45 -0.17 5 1 0.09 0.02 -0.02 0.11 -0.01 -0.07 0.04 -0.22 0.33 6 6 -0.08 0.14 -0.01 -0.15 0.17 -0.03 -0.03 0.00 -0.01 7 8 0.03 -0.03 0.06 0.00 -0.04 0.10 -0.01 -0.01 0.03 8 8 0.08 -0.02 0.00 0.15 -0.01 -0.02 0.00 0.02 -0.08 9 8 -0.02 -0.09 -0.04 0.02 0.03 0.04 -0.10 0.27 0.06 10 1 0.17 0.59 0.39 -0.16 -0.69 -0.24 -0.02 0.50 0.32 11 8 -0.03 0.01 0.02 -0.08 0.02 0.07 0.07 -0.16 0.04 12 1 -0.39 0.46 0.18 0.19 -0.47 -0.09 -0.07 -0.22 0.03 7 8 9 A A A Frequencies -- 393.5048 434.3364 451.9582 Red. masses -- 2.9307 1.4929 3.6135 Frc consts -- 0.2674 0.1659 0.4349 IR Inten -- 6.7642 26.1146 1.8826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.05 -0.02 -0.01 -0.06 -0.11 -0.07 2 1 0.02 -0.03 -0.06 -0.06 -0.02 -0.01 -0.14 -0.08 -0.05 3 6 0.06 -0.08 -0.05 0.01 0.00 0.01 0.07 0.07 0.11 4 1 0.08 -0.34 -0.19 0.01 0.02 0.02 0.19 0.45 0.29 5 1 0.04 -0.13 0.22 0.04 0.01 -0.02 0.21 0.16 -0.30 6 6 0.13 0.00 -0.11 0.08 0.01 -0.01 0.13 0.03 0.23 7 8 0.18 0.08 0.06 0.08 0.04 0.01 -0.02 0.01 -0.12 8 8 -0.15 -0.06 0.01 0.00 -0.02 0.00 0.11 -0.05 -0.11 9 8 0.02 0.02 0.02 -0.02 -0.04 -0.01 -0.02 0.11 0.00 10 1 -0.08 -0.35 -0.31 0.11 0.46 0.28 -0.08 -0.20 -0.02 11 8 -0.14 0.05 0.07 -0.11 0.05 0.02 -0.17 -0.09 0.03 12 1 -0.48 0.37 0.19 0.40 -0.67 -0.23 -0.46 0.12 0.11 10 11 12 A A A Frequencies -- 557.3128 671.8808 819.7747 Red. masses -- 4.7075 3.0711 3.3320 Frc consts -- 0.8615 0.8168 1.3193 IR Inten -- 27.2196 9.3613 6.3569 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.07 -0.16 -0.09 0.17 -0.14 0.02 0.01 0.00 2 1 0.42 0.02 -0.21 0.03 0.03 -0.22 0.07 0.02 0.00 3 6 0.19 0.00 -0.11 -0.01 0.12 -0.03 -0.08 0.26 0.14 4 1 0.59 -0.08 -0.18 0.33 -0.34 -0.30 -0.18 -0.36 -0.17 5 1 0.19 -0.03 0.11 -0.09 0.01 0.54 0.07 0.19 0.74 6 6 -0.04 0.00 0.21 0.04 -0.03 0.06 -0.02 -0.09 -0.09 7 8 -0.17 -0.08 -0.08 -0.01 0.00 -0.02 -0.02 -0.01 0.02 8 8 -0.17 -0.12 0.01 0.08 0.12 0.11 0.06 -0.20 -0.15 9 8 0.01 -0.04 0.02 0.03 -0.12 0.05 0.00 0.03 0.02 10 1 0.05 0.16 -0.02 0.03 -0.11 -0.01 -0.01 -0.07 0.15 11 8 0.01 0.18 0.12 -0.06 -0.15 -0.05 0.02 0.06 0.03 12 1 0.04 -0.18 0.01 -0.32 -0.25 -0.06 0.03 0.03 0.02 13 14 15 A A A Frequencies -- 900.3714 942.5485 1016.1088 Red. masses -- 3.6326 3.8468 3.7254 Frc consts -- 1.7350 2.0135 2.2662 IR Inten -- 21.2762 25.9528 9.8628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.19 0.07 -0.04 0.15 -0.03 0.03 0.14 -0.12 2 1 -0.01 -0.31 0.02 -0.30 0.32 0.07 0.04 -0.13 -0.23 3 6 0.22 0.13 0.03 0.23 -0.03 0.16 0.00 -0.05 0.18 4 1 0.16 -0.13 -0.10 0.31 0.37 0.35 0.17 0.28 0.32 5 1 0.73 0.18 0.21 0.18 0.05 -0.33 -0.52 -0.09 -0.15 6 6 -0.09 -0.09 -0.14 -0.13 -0.04 -0.22 -0.05 0.01 -0.10 7 8 -0.06 -0.03 0.02 -0.03 -0.01 0.04 0.01 0.01 0.02 8 8 -0.01 0.10 0.15 -0.02 0.03 -0.14 0.05 -0.16 0.21 9 8 -0.03 0.08 -0.13 0.03 -0.10 0.17 -0.03 0.09 -0.19 10 1 -0.04 0.05 -0.10 0.05 0.01 0.03 -0.05 -0.10 0.07 11 8 -0.08 -0.03 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 12 1 0.10 0.02 -0.01 -0.24 -0.11 -0.01 -0.35 -0.27 -0.04 16 17 18 A A A Frequencies -- 1081.7569 1135.4016 1177.4198 Red. masses -- 3.2263 3.0110 1.3110 Frc consts -- 2.2244 2.2870 1.0708 IR Inten -- 143.8153 91.3493 29.1011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.20 0.24 0.31 -0.03 0.00 -0.09 -0.10 -0.01 2 1 0.13 0.35 0.30 0.64 -0.09 -0.08 0.17 -0.18 -0.08 3 6 0.10 0.01 -0.12 -0.02 0.01 0.11 -0.01 0.03 0.02 4 1 0.37 0.02 -0.15 -0.20 0.04 0.15 0.72 0.09 -0.03 5 1 -0.15 -0.05 -0.02 -0.56 -0.09 0.10 -0.50 -0.08 0.06 6 6 -0.01 0.02 0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.04 7 8 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.00 8 8 0.04 -0.14 0.00 -0.04 0.09 -0.04 0.01 0.03 -0.03 9 8 0.00 0.04 -0.05 0.00 -0.02 0.04 0.00 0.00 0.01 10 1 -0.02 -0.10 0.18 0.02 0.09 -0.05 0.00 0.02 -0.05 11 8 -0.13 -0.10 -0.07 -0.16 -0.07 -0.08 0.03 0.01 0.03 12 1 0.48 0.37 0.01 0.07 0.05 -0.07 0.28 0.17 0.06 19 20 21 A A A Frequencies -- 1254.9457 1343.7553 1392.7697 Red. masses -- 1.3659 1.4908 1.2519 Frc consts -- 1.2674 1.5861 1.4308 IR Inten -- 19.1560 4.3243 10.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.07 0.08 0.03 0.13 0.09 -0.06 -0.02 2 1 0.52 0.22 -0.07 -0.11 -0.42 -0.03 -0.42 0.57 0.33 3 6 -0.13 -0.05 0.06 -0.11 -0.03 -0.03 -0.06 0.01 -0.02 4 1 0.23 0.12 0.11 0.53 0.16 0.01 0.30 0.10 0.00 5 1 0.64 0.12 -0.05 0.28 0.03 0.11 -0.03 0.00 0.14 6 6 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 7 8 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.02 0.04 9 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 10 1 0.00 0.02 -0.06 0.01 -0.10 0.22 -0.02 0.24 -0.43 11 8 -0.01 -0.02 0.00 0.01 0.02 -0.04 -0.01 0.00 -0.01 12 1 0.29 0.23 0.04 -0.45 -0.31 -0.09 -0.09 -0.04 -0.02 22 23 24 A A A Frequencies -- 1411.7936 1423.0019 1435.9060 Red. masses -- 1.1989 1.2578 1.1120 Frc consts -- 1.4079 1.5006 1.3509 IR Inten -- 63.2709 68.8272 18.6652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.05 -0.08 -0.06 0.07 -0.04 -0.03 -0.01 2 1 0.14 -0.40 -0.17 0.64 0.39 0.18 0.14 0.13 0.03 3 6 0.02 -0.02 -0.02 0.03 0.01 0.01 0.03 -0.03 -0.07 4 1 -0.12 0.12 0.07 0.00 -0.15 -0.07 -0.18 0.59 0.29 5 1 0.05 -0.03 0.12 -0.08 0.01 -0.15 -0.01 -0.15 0.66 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.05 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 9 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.03 0.41 -0.74 0.00 0.03 -0.07 0.01 -0.09 0.16 11 8 0.01 0.00 0.00 0.03 0.04 -0.05 0.01 0.01 0.00 12 1 -0.03 -0.03 -0.01 -0.47 -0.31 -0.10 -0.04 -0.01 0.00 25 26 27 A A A Frequencies -- 1971.1648 3056.9559 3111.9646 Red. masses -- 13.1705 1.0581 1.0931 Frc consts -- 30.1509 5.8259 6.2369 IR Inten -- 163.1406 2.5027 1.4507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 -0.06 2 1 0.01 0.00 0.00 -0.01 0.02 -0.04 0.10 -0.32 0.72 3 6 -0.03 -0.01 0.01 0.01 -0.02 -0.06 0.01 -0.05 0.02 4 1 0.11 0.04 0.01 0.07 -0.37 0.69 -0.03 0.15 -0.31 5 1 -0.03 0.01 -0.01 -0.12 0.60 0.09 -0.09 0.48 0.08 6 6 0.67 0.31 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.48 -0.22 0.24 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 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 3123.2124 3839.3869 3872.6370 Red. masses -- 1.0982 1.0683 1.0655 Frc consts -- 6.3117 9.2783 9.4153 IR Inten -- 8.2611 57.2351 36.7644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.07 0.24 -0.55 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.23 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.59 0.10 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 0.06 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.97 0.20 0.10 0.02 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.06 12 1 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.08 -0.27 0.96 ------------------- - 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 -- 397.517901049.837491274.55304 X 0.99988 -0.01535 0.00368 Y 0.01534 0.99988 0.00295 Z -0.00373 -0.00289 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21789 0.08250 0.06796 Rotational constants (GHZ): 4.54003 1.71907 1.41598 Zero-point vibrational energy 226658.6 (Joules/Mol) 54.17271 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.03 159.89 248.51 298.68 332.41 (Kelvin) 428.43 566.16 624.91 650.27 801.85 966.69 1179.47 1295.43 1356.12 1461.95 1556.40 1633.59 1694.04 1805.58 1933.36 2003.88 2031.25 2047.38 2065.95 2836.06 4398.27 4477.42 4493.60 5524.01 5571.85 Zero-point correction= 0.086330 (Hartree/Particle) Thermal correction to Energy= 0.094282 Thermal correction to Enthalpy= 0.095227 Thermal correction to Gibbs Free Energy= 0.052938 Sum of electronic and zero-point Energies= -418.009056 Sum of electronic and thermal Energies= -418.001103 Sum of electronic and thermal Enthalpies= -418.000159 Sum of electronic and thermal Free Energies= -418.042447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.163 26.703 89.004 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.766 Vibrational 57.386 20.741 19.996 Vibration 1 0.596 1.976 4.657 Vibration 2 0.607 1.940 3.249 Vibration 3 0.626 1.876 2.406 Vibration 4 0.641 1.829 2.065 Vibration 5 0.653 1.794 1.871 Vibration 6 0.691 1.678 1.429 Vibration 7 0.761 1.484 0.987 Vibration 8 0.795 1.395 0.845 Vibration 9 0.811 1.357 0.790 Vibration 10 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.446913D-24 -24.349777 -56.067435 Total V=0 0.228585D+16 15.359048 35.365515 Vib (Bot) 0.202336D-37 -37.693928 -86.793477 Vib (Bot) 1 0.381008D+01 0.580934 1.337651 Vib (Bot) 2 0.184259D+01 0.265429 0.611172 Vib (Bot) 3 0.116569D+01 0.066585 0.153317 Vib (Bot) 4 0.957663D+00 -0.018787 -0.043259 Vib (Bot) 5 0.852118D+00 -0.069500 -0.160030 Vib (Bot) 6 0.639453D+00 -0.194191 -0.447142 Vib (Bot) 7 0.455089D+00 -0.341904 -0.787263 Vib (Bot) 8 0.399800D+00 -0.398157 -0.916791 Vib (Bot) 9 0.378828D+00 -0.421558 -0.970673 Vib (Bot) 10 0.279608D+00 -0.553451 -1.274368 Vib (V=0) 0.103490D+03 2.014897 4.639473 Vib (V=0) 1 0.434275D+01 0.637765 1.468508 Vib (V=0) 2 0.240922D+01 0.381877 0.879305 Vib (V=0) 3 0.176840D+01 0.247581 0.570077 Vib (V=0) 4 0.158033D+01 0.198749 0.457635 Vib (V=0) 5 0.148798D+01 0.172597 0.397420 Vib (V=0) 6 0.131173D+01 0.117843 0.271344 Vib (V=0) 7 0.117610D+01 0.070443 0.162200 Vib (V=0) 8 0.114019D+01 0.056976 0.131193 Vib (V=0) 9 0.112730D+01 0.052041 0.119829 Vib (V=0) 10 0.107287D+01 0.030547 0.070338 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.261075D+06 5.416765 12.472562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000359 -0.000000081 0.000000305 2 1 -0.000000454 -0.000000975 0.000000488 3 6 -0.000000033 -0.000000052 -0.000000719 4 1 0.000000309 0.000000395 -0.000000875 5 1 -0.000000051 -0.000000567 -0.000001130 6 6 -0.000000380 -0.000001153 -0.000000522 7 8 -0.000000056 -0.000000478 -0.000001230 8 8 -0.000000099 0.000000005 0.000001144 9 8 0.000000318 0.000000928 0.000000900 10 1 0.000000324 0.000001250 0.000001368 11 8 0.000000158 0.000000019 0.000000221 12 1 0.000000324 0.000000710 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001368 RMS 0.000000658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000202 RMS 0.000000069 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 --- 0.00156 0.00277 0.00326 0.00944 0.01965 Eigenvalues --- 0.03644 0.04276 0.05466 0.06947 0.08682 Eigenvalues --- 0.09330 0.11530 0.14840 0.16457 0.17508 Eigenvalues --- 0.18708 0.19798 0.22198 0.26000 0.28873 Eigenvalues --- 0.30244 0.32839 0.33911 0.34162 0.34594 Eigenvalues --- 0.41593 0.45900 0.52862 0.54108 1.01010 Angle between quadratic step and forces= 60.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001962 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 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R2 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 R3 2.66962 0.00000 0.00000 0.00000 0.00000 2.66962 R4 2.62210 0.00000 0.00000 0.00000 0.00000 2.62210 R5 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R6 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R7 2.86225 0.00000 0.00000 0.00000 0.00000 2.86225 R8 2.21714 0.00000 0.00000 0.00000 0.00000 2.21714 R9 2.69760 0.00000 0.00000 0.00000 0.00000 2.69760 R10 1.81835 0.00000 0.00000 0.00000 0.00000 1.81835 R11 1.81365 0.00000 0.00000 0.00000 0.00000 1.81365 A1 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A2 1.77989 0.00000 0.00000 0.00000 0.00000 1.77989 A3 1.87313 0.00000 0.00000 0.00000 0.00000 1.87313 A4 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A5 1.95629 0.00000 0.00000 0.00000 0.00000 1.95629 A6 1.96577 0.00000 0.00000 0.00000 0.00000 1.96577 A7 1.94324 0.00000 0.00000 0.00000 0.00000 1.94324 A8 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A9 1.96178 0.00000 0.00000 0.00000 0.00000 1.96179 A10 1.89848 0.00000 0.00000 0.00000 0.00000 1.89847 A11 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A12 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A13 2.23436 0.00000 0.00000 0.00000 0.00000 2.23436 A14 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A15 1.75780 0.00000 0.00000 0.00000 0.00000 1.75780 A16 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -3.06272 0.00000 0.00000 0.00001 0.00001 -3.06271 D2 1.12939 0.00000 0.00000 0.00001 0.00001 1.12940 D3 -0.91227 0.00000 0.00000 0.00001 0.00001 -0.91227 D4 -1.09342 0.00000 0.00000 0.00001 0.00001 -1.09341 D5 3.09869 0.00000 0.00000 0.00001 0.00001 3.09870 D6 1.05702 0.00000 0.00000 0.00001 0.00001 1.05703 D7 1.12986 0.00000 0.00000 0.00001 0.00001 1.12987 D8 -0.96121 0.00000 0.00000 0.00001 0.00001 -0.96120 D9 -3.00288 0.00000 0.00000 0.00001 0.00001 -3.00287 D10 -3.11619 0.00000 0.00000 0.00000 0.00000 -3.11618 D11 1.10425 0.00000 0.00000 0.00000 0.00000 1.10426 D12 -1.11390 0.00000 0.00000 0.00000 0.00000 -1.11389 D13 -3.00834 0.00000 0.00000 0.00001 0.00001 -3.00833 D14 -0.88374 0.00000 0.00000 0.00001 0.00001 -0.88373 D15 1.32978 0.00000 0.00000 0.00001 0.00001 1.32978 D16 -2.66270 0.00000 0.00000 -0.00007 -0.00007 -2.66278 D17 -0.49390 0.00000 0.00000 -0.00007 -0.00007 -0.49398 D18 1.55043 0.00000 0.00000 -0.00008 -0.00008 1.55035 D19 1.97044 0.00000 0.00000 -0.00001 -0.00001 1.97043 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.579254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE141\Freq\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\13-Jan-2016\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titlecard required\\0,2\C,0.1812427708,1.0712143476,0.800962942\ H,0.0337520187,0.8329125852,-0.2523150798\C,1.3469616558,2.035183857,0 .9763032234\H,1.5550261419,2.2193455333,2.0327285039\H,1.092619024,2.9 830150964,0.4978227047\C,2.6070125302,1.5478160208,0.2915662342\O,3.72 08828163,1.7822089932,0.5759846021\O,0.4688131507,-0.1977364498,1.3512 340285\O,0.6530874458,-0.0310870131,2.7569548674\H,-0.1109109979,-0.50 82540831,3.0953387638\O,-1.0100675473,1.6013542772,1.2753561913\H,-0.8 679178822,1.9287078765,2.1662754145\\Version=EM64L-G09RevD.01\State=2- 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File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 22:57:08 2016.