Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496637/Gau-114189.inp" -scrdir="/scratch/2496637/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 114199. 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 0.04511 1.26496 0.77816 H 0 -0.12667 1.17723 -0.30368 C 0 1.37657 1.93335 1.08932 H 0 2.20165 1.29164 0.75441 H 0 1.4751 2.10209 2.16885 C 0 1.5339 3.25225 0.34341 O 0 2.22027 4.17226 0.64455 O 0 0.15142 -0.04988 1.32088 O 0 -1.09569 -0.72442 0.97452 H 0 -0.75195 -1.46245 0.43857 O 0 -0.9671 2.0113 1.38643 H 0 -1.82391 1.61225 1.1616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 estimate D2E/DX2 ! ! R2 R(1,3) 1.522 estimate D2E/DX2 ! ! R3 R(1,8) 1.4264 estimate D2E/DX2 ! ! R4 R(1,11) 1.397 estimate D2E/DX2 ! ! R5 R(3,4) 1.0976 estimate D2E/DX2 ! ! R6 R(3,5) 1.0971 estimate D2E/DX2 ! ! R7 R(3,6) 1.5234 estimate D2E/DX2 ! ! R8 R(6,7) 1.1867 estimate D2E/DX2 ! ! R9 R(8,9) 1.4595 estimate D2E/DX2 ! ! R10 R(9,10) 0.9747 estimate D2E/DX2 ! ! R11 R(11,12) 0.9715 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.9059 estimate D2E/DX2 ! ! A2 A(2,1,8) 108.2177 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.98 estimate D2E/DX2 ! ! A4 A(3,1,8) 105.1786 estimate D2E/DX2 ! ! A5 A(3,1,11) 108.0734 estimate D2E/DX2 ! ! A6 A(8,1,11) 112.3831 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.7847 estimate D2E/DX2 ! ! A8 A(1,3,5) 110.3219 estimate D2E/DX2 ! ! A9 A(1,3,6) 111.7444 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.824 estimate D2E/DX2 ! ! A11 A(4,3,6) 106.209 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.8389 estimate D2E/DX2 ! ! A13 A(3,6,7) 127.3516 estimate D2E/DX2 ! ! A14 A(1,8,9) 105.7857 estimate D2E/DX2 ! ! A15 A(8,9,10) 100.3167 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.5903 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -65.9459 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 174.1278 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 51.6253 estimate D2E/DX2 ! ! D4 D(8,1,3,4) 51.327 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -68.5993 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 168.8982 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 171.5637 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 51.6374 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -70.8651 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -57.6474 estimate D2E/DX2 ! ! D11 D(3,1,8,9) -177.4001 estimate D2E/DX2 ! ! D12 D(11,1,8,9) 65.2537 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 54.604 estimate D2E/DX2 ! ! D14 D(3,1,11,12) 177.6593 estimate D2E/DX2 ! ! D15 D(8,1,11,12) -66.7301 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 155.8223 estimate D2E/DX2 ! ! D17 D(4,3,6,7) -84.4786 estimate D2E/DX2 ! ! D18 D(5,3,6,7) 33.0441 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 119.508 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 0.045110 1.264960 0.778163 2 1 0 -0.126665 1.177227 -0.303682 3 6 0 1.376571 1.933351 1.089320 4 1 0 2.201650 1.291640 0.754414 5 1 0 1.475099 2.102092 2.168852 6 6 0 1.533901 3.252249 0.343411 7 8 0 2.220272 4.172260 0.644549 8 8 0 0.151416 -0.049878 1.320879 9 8 0 -1.095692 -0.724419 0.974517 10 1 0 -0.751949 -1.462453 0.438570 11 8 0 -0.967105 2.011303 1.386427 12 1 0 -1.823911 1.612251 1.161601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098905 0.000000 3 C 1.521957 2.184467 0.000000 4 H 2.156835 2.560021 1.097593 0.000000 5 H 2.163256 3.087790 1.097073 1.784753 0.000000 6 C 2.520878 2.735311 1.523360 2.111588 2.158369 7 O 3.633397 3.921413 2.433592 2.882775 2.676636 8 O 1.426408 2.054827 2.342610 2.514758 2.664990 9 O 2.301654 2.487782 3.631667 3.871098 4.003070 10 H 2.861714 2.812441 4.060241 4.050744 4.545284 11 O 1.396994 2.063611 2.363718 3.310341 2.566085 12 H 1.939298 2.284063 3.217361 4.058784 3.483959 6 7 8 9 10 6 C 0.000000 7 O 1.186680 0.000000 8 O 3.710897 4.750162 0.000000 9 O 4.809048 5.923003 1.459538 0.000000 10 H 5.240476 6.373894 1.894705 0.974728 0.000000 11 O 2.980413 3.921669 2.346030 2.769545 3.607175 12 H 3.825432 4.814188 2.586495 2.454654 3.335518 11 12 11 O 0.000000 12 H 0.971548 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 0.433084 0.080889 0.216781 2 1 0 0.508226 0.061342 1.312940 3 6 0 -0.842151 -0.587207 -0.276954 4 1 0 -0.813287 -1.659721 -0.045461 5 1 0 -0.942336 -0.461890 -1.362233 6 6 0 -2.076673 -0.034070 0.423490 7 8 0 -3.193237 -0.034381 0.021625 8 8 0 1.497161 -0.704744 -0.317224 9 8 0 2.726557 -0.112307 0.200324 10 1 0 3.089691 -0.868907 0.696091 11 8 0 0.448362 1.393078 -0.262301 12 1 0 1.241400 1.838336 0.079372 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2001184 1.2399224 1.1302825 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 299.2692595412 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 = 299.2650043991 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.75D-06 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) = -418.094864096 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -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 -- -19.33845 -19.33660 -19.30491 -19.28127 -10.41631 Alpha occ. eigenvalues -- -10.39455 -10.33607 -1.25232 -1.20087 -1.15707 Alpha occ. eigenvalues -- -1.03676 -0.89824 -0.75073 -0.66892 -0.65861 Alpha occ. eigenvalues -- -0.62799 -0.61122 -0.56840 -0.55158 -0.54729 Alpha occ. eigenvalues -- -0.51724 -0.50426 -0.48274 -0.46710 -0.43138 Alpha occ. eigenvalues -- -0.40347 -0.38531 -0.29134 Alpha virt. eigenvalues -- 0.02126 0.03377 0.03752 0.04323 0.04350 Alpha virt. eigenvalues -- 0.06096 0.06664 0.07691 0.09671 0.10323 Alpha virt. eigenvalues -- 0.10428 0.10741 0.11957 0.12736 0.12799 Alpha virt. eigenvalues -- 0.13683 0.14488 0.14992 0.15989 0.16615 Alpha virt. eigenvalues -- 0.17858 0.18698 0.18969 0.19755 0.21570 Alpha virt. eigenvalues -- 0.22158 0.22502 0.23033 0.23469 0.24542 Alpha virt. eigenvalues -- 0.25175 0.25783 0.26313 0.27177 0.27393 Alpha virt. eigenvalues -- 0.28583 0.29378 0.30126 0.30786 0.32273 Alpha virt. eigenvalues -- 0.32810 0.33646 0.33768 0.34191 0.35024 Alpha virt. eigenvalues -- 0.35858 0.36731 0.37062 0.37429 0.38348 Alpha virt. eigenvalues -- 0.39389 0.40048 0.40920 0.41833 0.42238 Alpha virt. eigenvalues -- 0.43224 0.43866 0.44281 0.45442 0.45621 Alpha virt. eigenvalues -- 0.46323 0.47300 0.48038 0.49530 0.49859 Alpha virt. eigenvalues -- 0.51541 0.51851 0.52671 0.53052 0.54081 Alpha virt. eigenvalues -- 0.54731 0.56675 0.57481 0.60771 0.61632 Alpha virt. eigenvalues -- 0.62944 0.63498 0.65987 0.66795 0.67328 Alpha virt. eigenvalues -- 0.68162 0.69364 0.70586 0.71296 0.72367 Alpha virt. eigenvalues -- 0.73925 0.75020 0.75650 0.76429 0.77015 Alpha virt. eigenvalues -- 0.77658 0.78578 0.79089 0.80367 0.81199 Alpha virt. eigenvalues -- 0.82124 0.83014 0.83408 0.85656 0.86226 Alpha virt. eigenvalues -- 0.87426 0.89531 0.89666 0.90908 0.91239 Alpha virt. eigenvalues -- 0.91917 0.92610 0.94448 0.94683 0.95170 Alpha virt. eigenvalues -- 0.95873 0.96793 0.97862 0.99447 1.00076 Alpha virt. eigenvalues -- 1.00733 1.01327 1.01728 1.03173 1.04193 Alpha virt. eigenvalues -- 1.05139 1.06523 1.07060 1.08503 1.10002 Alpha virt. eigenvalues -- 1.10741 1.11632 1.12501 1.14018 1.14515 Alpha virt. eigenvalues -- 1.16296 1.16638 1.17347 1.19398 1.22452 Alpha virt. eigenvalues -- 1.23210 1.25104 1.25856 1.27137 1.28074 Alpha virt. eigenvalues -- 1.28563 1.31607 1.32102 1.33429 1.33641 Alpha virt. eigenvalues -- 1.34644 1.36658 1.38371 1.39019 1.39761 Alpha virt. eigenvalues -- 1.41808 1.42293 1.43520 1.44562 1.45331 Alpha virt. eigenvalues -- 1.47410 1.47888 1.49310 1.50868 1.51296 Alpha virt. eigenvalues -- 1.51496 1.52522 1.54978 1.56783 1.58777 Alpha virt. eigenvalues -- 1.59211 1.60046 1.61541 1.63075 1.63410 Alpha virt. eigenvalues -- 1.65140 1.65750 1.68481 1.69964 1.70806 Alpha virt. eigenvalues -- 1.71751 1.75106 1.78012 1.78523 1.81427 Alpha virt. eigenvalues -- 1.81751 1.83988 1.84372 1.85289 1.87137 Alpha virt. eigenvalues -- 1.87611 1.88186 1.91301 1.94003 1.94979 Alpha virt. eigenvalues -- 1.98149 2.00958 2.01832 2.02424 2.05561 Alpha virt. eigenvalues -- 2.08173 2.09234 2.09532 2.10938 2.14184 Alpha virt. eigenvalues -- 2.16672 2.19274 2.20240 2.21065 2.24855 Alpha virt. eigenvalues -- 2.26346 2.28420 2.29614 2.30496 2.31425 Alpha virt. eigenvalues -- 2.33216 2.34688 2.35325 2.36622 2.39168 Alpha virt. eigenvalues -- 2.40604 2.41748 2.43047 2.45067 2.48303 Alpha virt. eigenvalues -- 2.49068 2.50968 2.54865 2.56105 2.58437 Alpha virt. eigenvalues -- 2.60778 2.61353 2.62182 2.62903 2.66812 Alpha virt. eigenvalues -- 2.68227 2.69927 2.71766 2.73528 2.76159 Alpha virt. eigenvalues -- 2.77262 2.79995 2.81362 2.82490 2.83288 Alpha virt. eigenvalues -- 2.87011 2.87549 2.89675 2.91282 2.92739 Alpha virt. eigenvalues -- 2.95149 2.97984 3.00187 3.03800 3.08894 Alpha virt. eigenvalues -- 3.13586 3.15029 3.16571 3.19396 3.21748 Alpha virt. eigenvalues -- 3.23561 3.27923 3.29150 3.32930 3.34618 Alpha virt. eigenvalues -- 3.38690 3.41364 3.43157 3.45627 3.46504 Alpha virt. eigenvalues -- 3.46903 3.49127 3.50429 3.52709 3.54429 Alpha virt. eigenvalues -- 3.59338 3.60173 3.63034 3.65529 3.66913 Alpha virt. eigenvalues -- 3.69615 3.71170 3.73992 3.75908 3.79342 Alpha virt. eigenvalues -- 3.82972 3.85885 3.87226 3.88152 3.89482 Alpha virt. eigenvalues -- 3.93166 3.95017 3.98944 4.01445 4.04217 Alpha virt. eigenvalues -- 4.06737 4.07651 4.10007 4.11998 4.14293 Alpha virt. eigenvalues -- 4.14627 4.16619 4.20225 4.22858 4.23493 Alpha virt. eigenvalues -- 4.28144 4.28324 4.31021 4.32330 4.35451 Alpha virt. eigenvalues -- 4.38027 4.40200 4.43884 4.46260 4.47940 Alpha virt. eigenvalues -- 4.49885 4.51378 4.53973 4.60002 4.62118 Alpha virt. eigenvalues -- 4.64928 4.68609 4.72207 4.78227 4.79497 Alpha virt. eigenvalues -- 4.82887 4.84203 4.87769 4.89422 4.90654 Alpha virt. eigenvalues -- 4.94788 4.96957 5.01495 5.04188 5.05543 Alpha virt. eigenvalues -- 5.08022 5.11042 5.14682 5.16960 5.21681 Alpha virt. eigenvalues -- 5.22391 5.25007 5.26217 5.30073 5.37188 Alpha virt. eigenvalues -- 5.41605 5.48330 5.54290 5.60008 5.68153 Alpha virt. eigenvalues -- 5.73468 5.80910 5.82400 5.90361 6.05015 Alpha virt. eigenvalues -- 6.06405 6.17152 6.20095 6.21049 6.24631 Alpha virt. eigenvalues -- 6.26895 6.33414 6.35374 6.43613 6.47765 Alpha virt. eigenvalues -- 6.51190 6.51408 6.55849 6.56991 6.58018 Alpha virt. eigenvalues -- 6.58774 6.61405 6.71423 6.76231 6.77352 Alpha virt. eigenvalues -- 6.80038 6.80162 6.80988 6.82107 6.86302 Alpha virt. eigenvalues -- 6.86956 6.92157 6.92999 6.94175 6.95424 Alpha virt. eigenvalues -- 6.99074 7.00452 7.05125 7.08753 7.10676 Alpha virt. eigenvalues -- 7.14150 7.16614 7.18018 7.20417 7.22112 Alpha virt. eigenvalues -- 7.28685 7.30170 7.35285 7.43773 7.52251 Alpha virt. eigenvalues -- 7.54668 7.61534 7.75890 7.84002 8.07730 Alpha virt. eigenvalues -- 8.11878 8.28713 13.79768 14.79940 14.90880 Alpha virt. eigenvalues -- 15.02718 15.27759 17.20355 17.96583 Beta occ. eigenvalues -- -19.33842 -19.33656 -19.29770 -19.28124 -10.41635 Beta occ. eigenvalues -- -10.38618 -10.33303 -1.25226 -1.18386 -1.15692 Beta occ. eigenvalues -- -1.03659 -0.88869 -0.74521 -0.65917 -0.65689 Beta occ. eigenvalues -- -0.61986 -0.60618 -0.55225 -0.54305 -0.53465 Beta occ. eigenvalues -- -0.51156 -0.48177 -0.47582 -0.45292 -0.42867 Beta occ. eigenvalues -- -0.40327 -0.38502 Beta virt. eigenvalues -- -0.00925 0.02281 0.04198 0.04683 0.05078 Beta virt. eigenvalues -- 0.05138 0.06662 0.06956 0.08078 0.10200 Beta virt. eigenvalues -- 0.10740 0.11242 0.11419 0.12245 0.12972 Beta virt. eigenvalues -- 0.13464 0.14034 0.14748 0.15459 0.16386 Beta virt. eigenvalues -- 0.16970 0.18139 0.18928 0.19495 0.19935 Beta virt. eigenvalues -- 0.21826 0.22473 0.22823 0.23337 0.23676 Beta virt. eigenvalues -- 0.24890 0.25514 0.26157 0.26648 0.27486 Beta virt. eigenvalues -- 0.27645 0.28891 0.29657 0.30283 0.31014 Beta virt. eigenvalues -- 0.32481 0.33267 0.33827 0.33962 0.34249 Beta virt. eigenvalues -- 0.35070 0.36047 0.37080 0.37143 0.37636 Beta virt. eigenvalues -- 0.38568 0.39591 0.40239 0.41195 0.41966 Beta virt. eigenvalues -- 0.42501 0.43306 0.44296 0.44647 0.45692 Beta virt. eigenvalues -- 0.45752 0.46604 0.47235 0.48324 0.49620 Beta virt. eigenvalues -- 0.50055 0.51703 0.52156 0.52790 0.53488 Beta virt. eigenvalues -- 0.54184 0.54918 0.56818 0.57662 0.60944 Beta virt. eigenvalues -- 0.61902 0.63099 0.63621 0.66191 0.66887 Beta virt. eigenvalues -- 0.67700 0.68252 0.69674 0.70895 0.71318 Beta virt. eigenvalues -- 0.72394 0.74076 0.75270 0.75793 0.76559 Beta virt. eigenvalues -- 0.77079 0.77704 0.78654 0.79272 0.80349 Beta virt. eigenvalues -- 0.81395 0.82511 0.83216 0.83530 0.85772 Beta virt. eigenvalues -- 0.86366 0.87665 0.89541 0.89756 0.91012 Beta virt. eigenvalues -- 0.91390 0.92004 0.92818 0.94566 0.94796 Beta virt. eigenvalues -- 0.95310 0.96265 0.96972 0.98114 0.99555 Beta virt. eigenvalues -- 1.00358 1.00817 1.01466 1.01830 1.03277 Beta virt. eigenvalues -- 1.04329 1.05447 1.06690 1.07167 1.08720 Beta virt. eigenvalues -- 1.10001 1.11057 1.11769 1.12750 1.14241 Beta virt. eigenvalues -- 1.14672 1.16381 1.16808 1.17470 1.19620 Beta virt. eigenvalues -- 1.22605 1.23271 1.25326 1.25999 1.27184 Beta virt. eigenvalues -- 1.28146 1.28670 1.31680 1.32109 1.33467 Beta virt. eigenvalues -- 1.33978 1.34964 1.36846 1.38471 1.39150 Beta virt. eigenvalues -- 1.39951 1.41841 1.42379 1.43615 1.44724 Beta virt. eigenvalues -- 1.45486 1.47543 1.48086 1.49473 1.51023 Beta virt. eigenvalues -- 1.51470 1.51715 1.52619 1.55049 1.57212 Beta virt. eigenvalues -- 1.58972 1.59671 1.60143 1.61681 1.63231 Beta virt. eigenvalues -- 1.63538 1.65327 1.65887 1.68624 1.70100 Beta virt. eigenvalues -- 1.70955 1.71892 1.75407 1.78256 1.78800 Beta virt. eigenvalues -- 1.81626 1.82150 1.84194 1.84647 1.85459 Beta virt. eigenvalues -- 1.87378 1.87708 1.88327 1.91422 1.94126 Beta virt. eigenvalues -- 1.95105 1.98469 2.01187 2.01870 2.02564 Beta virt. eigenvalues -- 2.05816 2.08287 2.09435 2.09768 2.11204 Beta virt. eigenvalues -- 2.14413 2.16893 2.19523 2.20406 2.21156 Beta virt. eigenvalues -- 2.25091 2.26690 2.28527 2.30205 2.30638 Beta virt. eigenvalues -- 2.31731 2.33353 2.34836 2.35541 2.37004 Beta virt. eigenvalues -- 2.39396 2.41186 2.41911 2.43303 2.45273 Beta virt. eigenvalues -- 2.48572 2.49377 2.51076 2.54999 2.56279 Beta virt. eigenvalues -- 2.58500 2.61200 2.61504 2.63071 2.63267 Beta virt. eigenvalues -- 2.67181 2.68476 2.70424 2.72086 2.73805 Beta virt. eigenvalues -- 2.76601 2.77580 2.80157 2.81495 2.82588 Beta virt. eigenvalues -- 2.83491 2.87585 2.87852 2.90048 2.91417 Beta virt. eigenvalues -- 2.92997 2.95392 2.98292 3.00360 3.04005 Beta virt. eigenvalues -- 3.09452 3.14213 3.15343 3.17058 3.19665 Beta virt. eigenvalues -- 3.22195 3.24197 3.28367 3.29805 3.33840 Beta virt. eigenvalues -- 3.35757 3.39674 3.41946 3.43529 3.47071 Beta virt. eigenvalues -- 3.47875 3.48942 3.51442 3.51478 3.54538 Beta virt. eigenvalues -- 3.55175 3.60588 3.60978 3.64017 3.65877 Beta virt. eigenvalues -- 3.68401 3.70507 3.71533 3.74199 3.76549 Beta virt. eigenvalues -- 3.79692 3.83314 3.86130 3.87779 3.88319 Beta virt. eigenvalues -- 3.89841 3.93306 3.95380 3.99159 4.02092 Beta virt. eigenvalues -- 4.04432 4.06894 4.08123 4.10492 4.12339 Beta virt. eigenvalues -- 4.14486 4.15396 4.17025 4.20524 4.23227 Beta virt. eigenvalues -- 4.23695 4.28400 4.28661 4.31463 4.32686 Beta virt. eigenvalues -- 4.35756 4.38324 4.40487 4.44067 4.46786 Beta virt. eigenvalues -- 4.48012 4.50197 4.51957 4.54181 4.60267 Beta virt. eigenvalues -- 4.62467 4.65217 4.68880 4.72581 4.78482 Beta virt. eigenvalues -- 4.79906 4.83158 4.84410 4.87923 4.89733 Beta virt. eigenvalues -- 4.90813 4.94978 4.97119 5.01669 5.04669 Beta virt. eigenvalues -- 5.05791 5.08264 5.11380 5.14797 5.17178 Beta virt. eigenvalues -- 5.22273 5.22636 5.25250 5.27098 5.30848 Beta virt. eigenvalues -- 5.37328 5.41722 5.48639 5.54344 5.60287 Beta virt. eigenvalues -- 5.68415 5.73905 5.81171 5.82570 5.90598 Beta virt. eigenvalues -- 6.05212 6.06750 6.17233 6.20931 6.22135 Beta virt. eigenvalues -- 6.25766 6.26982 6.33505 6.35394 6.43632 Beta virt. eigenvalues -- 6.48078 6.51335 6.52460 6.56327 6.57588 Beta virt. eigenvalues -- 6.58108 6.58862 6.61456 6.71445 6.76551 Beta virt. eigenvalues -- 6.77677 6.80429 6.81029 6.82195 6.83934 Beta virt. eigenvalues -- 6.86361 6.87008 6.92288 6.93153 6.95474 Beta virt. eigenvalues -- 6.95730 6.99183 7.00564 7.05179 7.09749 Beta virt. eigenvalues -- 7.10826 7.14193 7.16817 7.18621 7.20449 Beta virt. eigenvalues -- 7.22151 7.29807 7.32318 7.35438 7.43790 Beta virt. eigenvalues -- 7.52284 7.54698 7.61547 7.75898 7.84013 Beta virt. eigenvalues -- 8.07738 8.11886 8.28724 13.79862 14.81256 Beta virt. eigenvalues -- 14.91467 15.03086 15.27796 17.20672 17.96725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052172 0.307747 0.095336 -0.046556 -0.040383 -0.047491 2 H 0.307747 0.431561 -0.045330 -0.017893 0.012811 -0.039114 3 C 0.095336 -0.045330 5.473389 0.450453 0.322255 -0.107677 4 H -0.046556 -0.017893 0.450453 0.383460 -0.014552 -0.034522 5 H -0.040383 0.012811 0.322255 -0.014552 0.471723 0.016332 6 C -0.047491 -0.039114 -0.107677 -0.034522 0.016332 5.994193 7 O 0.023167 0.001919 -0.009412 -0.006502 0.018666 0.111855 8 O 0.096201 -0.005746 0.009138 0.001166 -0.000019 0.017150 9 O -0.090552 0.004725 -0.002281 0.000279 -0.001772 0.000450 10 H -0.003579 0.011376 0.002360 -0.000195 0.000117 0.000422 11 O 0.098933 0.005183 -0.036324 0.002045 -0.008610 0.008676 12 H 0.026862 0.000628 0.006099 0.000264 -0.003483 -0.003215 7 8 9 10 11 12 1 C 0.023167 0.096201 -0.090552 -0.003579 0.098933 0.026862 2 H 0.001919 -0.005746 0.004725 0.011376 0.005183 0.000628 3 C -0.009412 0.009138 -0.002281 0.002360 -0.036324 0.006099 4 H -0.006502 0.001166 0.000279 -0.000195 0.002045 0.000264 5 H 0.018666 -0.000019 -0.001772 0.000117 -0.008610 -0.003483 6 C 0.111855 0.017150 0.000450 0.000422 0.008676 -0.003215 7 O 8.345695 -0.001545 0.000071 0.000012 -0.002146 0.000236 8 O -0.001545 8.424015 -0.136647 0.018868 -0.047050 0.000032 9 O 0.000071 -0.136647 8.305133 0.188771 0.018675 -0.008724 10 H 0.000012 0.018868 0.188771 0.591674 -0.002105 0.000206 11 O -0.002146 -0.047050 0.018675 -0.002105 8.264076 0.209183 12 H 0.000236 0.000032 -0.008724 0.000206 0.209183 0.612420 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.038231 -0.001456 0.015863 0.003922 -0.007343 -0.037706 2 H -0.001456 -0.012831 -0.000081 -0.000740 -0.004356 0.000604 3 C 0.015863 -0.000081 0.293704 0.008025 -0.037785 -0.174579 4 H 0.003922 -0.000740 0.008025 -0.012514 -0.003380 -0.005915 5 H -0.007343 -0.004356 -0.037785 -0.003380 0.010000 0.065097 6 C -0.037706 0.000604 -0.174579 -0.005915 0.065097 0.980110 7 O 0.001958 0.000539 0.011973 0.000582 -0.004537 -0.177421 8 O -0.002401 0.003120 -0.003359 -0.000274 0.003269 0.000470 9 O -0.003638 0.000232 0.001322 -0.000056 0.000517 0.000927 10 H -0.000708 -0.000087 0.000151 -0.000019 0.000071 0.000397 11 O -0.004549 -0.000158 0.003895 -0.000476 0.000237 -0.002582 12 H -0.001205 0.000868 -0.000770 0.000054 0.000061 0.000386 7 8 9 10 11 12 1 C 0.001958 -0.002401 -0.003638 -0.000708 -0.004549 -0.001205 2 H 0.000539 0.003120 0.000232 -0.000087 -0.000158 0.000868 3 C 0.011973 -0.003359 0.001322 0.000151 0.003895 -0.000770 4 H 0.000582 -0.000274 -0.000056 -0.000019 -0.000476 0.000054 5 H -0.004537 0.003269 0.000517 0.000071 0.000237 0.000061 6 C -0.177421 0.000470 0.000927 0.000397 -0.002582 0.000386 7 O 0.398675 0.000143 0.000007 -0.000007 0.000185 0.000007 8 O 0.000143 0.001539 -0.000652 0.000031 -0.000877 -0.000373 9 O 0.000007 -0.000652 0.002755 0.000380 0.000419 0.000022 10 H -0.000007 0.000031 0.000380 -0.000077 0.000076 -0.000046 11 O 0.000185 -0.000877 0.000419 0.000076 0.001460 0.001853 12 H 0.000007 -0.000373 0.000022 -0.000046 0.001853 -0.001307 Mulliken charges and spin densities: 1 2 1 C 0.528143 0.000969 2 H 0.332133 -0.014345 3 C -0.158006 0.118359 4 H 0.282552 -0.010791 5 H 0.226917 0.021851 6 C 0.082939 0.649787 7 O -0.482015 0.232104 8 O -0.375563 0.000634 9 O -0.278129 0.002235 10 H 0.192073 0.000162 11 O -0.510535 -0.000517 12 H 0.159491 -0.000448 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.860276 -0.013376 3 C 0.351462 0.129418 6 C 0.082939 0.649787 7 O -0.482015 0.232104 8 O -0.375563 0.000634 9 O -0.086056 0.002397 11 O -0.351044 -0.000965 Electronic spatial extent (au): = 953.3335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8573 Y= -1.5126 Z= 1.6461 Tot= 3.6279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0974 YY= -37.7033 ZZ= -40.2232 XY= 0.6513 XZ= 5.4050 YZ= -0.5199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7561 YY= 3.6380 ZZ= 1.1181 XY= 0.6513 XZ= 5.4050 YZ= -0.5199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.2148 YYY= 2.4218 ZZZ= -2.6128 XYY= 10.8557 XXY= -8.1620 XXZ= 10.0645 XZZ= 5.5244 YZZ= -1.4150 YYZ= 2.8538 XYZ= -2.6910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -964.6370 YYYY= -138.3120 ZZZZ= -72.8629 XXXY= -38.0313 XXXZ= 41.9866 YYYX= 10.6471 YYYZ= -0.4741 ZZZX= 10.9751 ZZZY= -1.2801 XXYY= -151.4675 XXZZ= -158.6597 YYZZ= -39.1277 XXYZ= -14.1694 YYXZ= 6.5678 ZZXY= -2.7661 N-N= 2.992650043991D+02 E-N=-1.581081018187D+03 KE= 4.155540187436D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00086 -0.97162 -0.34670 -0.32410 2 H(1) -0.00004 -0.17714 -0.06321 -0.05909 3 C(13) 0.12180 136.92603 48.85861 45.67361 4 H(1) -0.00197 -8.82775 -3.14996 -2.94462 5 H(1) 0.00526 23.50963 8.38882 7.84197 6 C(13) 0.30230 339.84389 121.26475 113.35972 7 O(17) 0.05057 -30.65748 -10.93935 -10.22623 8 O(17) 0.00796 -4.82600 -1.72204 -1.60978 9 O(17) 0.00049 -0.29467 -0.10514 -0.09829 10 H(1) -0.00001 -0.06202 -0.02213 -0.02069 11 O(17) -0.00016 0.09628 0.03435 0.03212 12 H(1) -0.00008 -0.36927 -0.13176 -0.12318 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014756 -0.009864 -0.004892 2 Atom 0.011651 -0.007335 -0.004316 3 Atom 0.098046 -0.062431 -0.035616 4 Atom -0.005668 0.017529 -0.011861 5 Atom -0.003256 -0.014317 0.017572 6 Atom -0.326882 -0.174874 0.501756 7 Atom -0.637595 -0.380466 1.018061 8 Atom 0.003902 -0.000717 -0.003186 9 Atom 0.001282 -0.001636 0.000353 10 Atom 0.001771 -0.000782 -0.000988 11 Atom 0.003978 0.000578 -0.004556 12 Atom 0.002919 -0.000638 -0.002282 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000988 -0.007550 -0.001062 2 Atom -0.000135 0.004883 0.000836 3 Atom -0.098836 -0.126831 0.065353 4 Atom -0.015045 -0.006269 0.001387 5 Atom -0.007022 -0.006921 0.000555 6 Atom 0.063267 0.138848 0.342839 7 Atom -0.083929 -0.140147 0.822316 8 Atom -0.000321 -0.004510 -0.003846 9 Atom 0.003456 0.006247 0.004042 10 Atom -0.000499 0.000341 -0.000118 11 Atom 0.003595 -0.003546 -0.002300 12 Atom 0.003134 -0.000778 -0.000301 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0105 -1.404 -0.501 -0.468 0.1483 0.9148 0.3757 1 C(13) Bbb -0.0069 -0.923 -0.329 -0.308 0.2851 -0.4033 0.8695 Bcc 0.0173 2.326 0.830 0.776 0.9470 -0.0219 -0.3206 Baa -0.0077 -4.103 -1.464 -1.369 0.1010 0.9216 -0.3747 2 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 -0.2518 0.3881 0.8866 Bcc 0.0130 6.950 2.480 2.318 0.9625 0.0048 0.2712 Baa -0.1163 -15.610 -5.570 -5.207 0.1606 -0.6283 0.7612 3 C(13) Bbb -0.1073 -14.393 -5.136 -4.801 0.5941 0.6774 0.4338 Bcc 0.2236 30.004 10.706 10.008 0.7882 -0.3825 -0.4821 Baa -0.0177 -9.435 -3.367 -3.147 0.6869 0.2669 0.6760 4 H(1) Bbb -0.0077 -4.100 -1.463 -1.368 -0.5696 -0.3800 0.7288 Bcc 0.0254 13.535 4.829 4.515 -0.4514 0.8857 0.1090 Baa -0.0179 -9.559 -3.411 -3.189 0.4596 0.8849 0.0758 5 H(1) Bbb -0.0019 -1.039 -0.371 -0.347 0.8331 -0.4591 0.3084 Bcc 0.0199 10.599 3.782 3.535 -0.3077 0.0786 0.9482 Baa -0.3509 -47.093 -16.804 -15.708 0.9782 -0.1904 -0.0827 6 C(13) Bbb -0.3175 -42.609 -15.204 -14.213 0.1420 0.9043 -0.4025 Bcc 0.6685 89.702 32.008 29.921 0.1515 0.3820 0.9117 Baa -0.7633 55.231 19.708 18.423 0.1513 0.9020 -0.4045 7 O(17) Bbb -0.6478 46.875 16.726 15.636 0.9853 -0.1049 0.1347 Bcc 1.4111 -102.107 -36.434 -34.059 -0.0790 0.4189 0.9046 Baa -0.0074 0.533 0.190 0.178 0.3370 0.4834 0.8079 8 O(17) Bbb 0.0010 -0.069 -0.025 -0.023 -0.4164 0.8462 -0.3326 Bcc 0.0064 -0.464 -0.166 -0.155 0.8444 0.2244 -0.4865 Baa -0.0057 0.409 0.146 0.136 -0.5439 -0.3149 0.7778 9 O(17) Bbb -0.0039 0.284 0.101 0.095 -0.5298 0.8477 -0.0273 Bcc 0.0096 -0.693 -0.247 -0.231 0.6508 0.4269 0.6279 Baa -0.0010 -0.559 -0.200 -0.187 -0.0604 0.3081 0.9494 10 H(1) Bbb -0.0009 -0.459 -0.164 -0.153 0.2144 0.9330 -0.2891 Bcc 0.0019 1.018 0.363 0.340 0.9749 -0.1861 0.1224 Baa -0.0060 0.435 0.155 0.145 0.2698 0.1828 0.9454 11 O(17) Bbb -0.0017 0.123 0.044 0.041 -0.5391 0.8422 -0.0090 Bcc 0.0077 -0.558 -0.199 -0.186 0.7979 0.5072 -0.3258 Baa -0.0026 -1.364 -0.487 -0.455 -0.4646 0.6673 -0.5821 12 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 -0.2133 0.5537 0.8050 Bcc 0.0048 2.582 0.921 0.861 0.8595 0.4981 -0.1149 --------------------------------------------------------------------------------- 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 -0.002471182 -0.002105534 0.004450283 2 1 0.000516092 0.000404045 0.002698077 3 6 -0.000698833 -0.000933881 -0.000221565 4 1 -0.002961802 0.002531692 0.000715497 5 1 -0.000589048 -0.000169543 -0.003912568 6 6 0.013876872 0.015220207 0.008881952 7 8 -0.014574249 -0.019612112 -0.006431308 8 8 -0.015071035 0.000570422 -0.006637553 9 8 0.018780918 -0.000630428 -0.002283887 10 1 -0.003854657 0.009353249 0.006221912 11 8 -0.003873466 -0.009195866 -0.005646589 12 1 0.010920390 0.004567749 0.002165748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019612112 RMS 0.007922416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025266617 RMS 0.005742759 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 --- 0.00457 0.00476 0.00507 0.01342 0.01732 Eigenvalues --- 0.04842 0.05762 0.05790 0.06891 0.09073 Eigenvalues --- 0.11370 0.13804 0.16000 0.16000 0.17661 Eigenvalues --- 0.20521 0.22070 0.25000 0.25000 0.30045 Eigenvalues --- 0.30179 0.33804 0.33950 0.34008 0.37022 Eigenvalues --- 0.41510 0.46122 0.52423 0.53062 1.11811 RFO step: Lambda=-2.77964310D-03 EMin= 4.56932880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03345254 RMS(Int)= 0.00105732 Iteration 2 RMS(Cart)= 0.00093114 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07663 -0.00277 0.00000 -0.00812 -0.00812 2.06850 R2 2.87608 -0.00583 0.00000 -0.01913 -0.01913 2.85695 R3 2.69552 -0.00960 0.00000 -0.02298 -0.02298 2.67254 R4 2.63994 -0.00909 0.00000 -0.01960 -0.01960 2.62034 R5 2.07415 -0.00392 0.00000 -0.01147 -0.01147 2.06268 R6 2.07317 -0.00393 0.00000 -0.01146 -0.01146 2.06171 R7 2.87873 -0.00508 0.00000 -0.01674 -0.01674 2.86200 R8 2.24250 -0.02527 0.00000 -0.02254 -0.02254 2.21996 R9 2.75813 -0.01772 0.00000 -0.04750 -0.04750 2.71062 R10 1.84197 -0.01186 0.00000 -0.02251 -0.02251 1.81946 R11 1.83596 -0.01201 0.00000 -0.02251 -0.02251 1.81345 A1 1.95313 -0.00012 0.00000 -0.00094 -0.00094 1.95219 A2 1.88875 0.00035 0.00000 0.00370 0.00370 1.89245 A3 1.93697 0.00007 0.00000 0.00149 0.00149 1.93845 A4 1.83571 -0.00035 0.00000 -0.00251 -0.00251 1.83320 A5 1.88624 0.00010 0.00000 -0.00057 -0.00057 1.88566 A6 1.96146 -0.00009 0.00000 -0.00144 -0.00145 1.96001 A7 1.91610 0.00015 0.00000 0.00131 0.00130 1.91741 A8 1.92548 0.00016 0.00000 0.00119 0.00118 1.92666 A9 1.95031 -0.00043 0.00000 -0.00310 -0.00310 1.94720 A10 1.89934 0.00023 0.00000 0.00489 0.00488 1.90422 A11 1.85370 -0.00005 0.00000 -0.00202 -0.00202 1.85168 A12 1.91705 -0.00005 0.00000 -0.00215 -0.00215 1.91490 A13 2.22271 -0.00002 0.00000 -0.00008 -0.00008 2.22263 A14 1.84631 -0.00152 0.00000 -0.00601 -0.00601 1.84029 A15 1.75086 -0.00071 0.00000 -0.00438 -0.00438 1.74648 A16 1.89526 -0.00136 0.00000 -0.00834 -0.00834 1.88691 D1 -1.15097 0.00024 0.00000 0.00599 0.00599 -1.14498 D2 3.03910 -0.00024 0.00000 -0.00164 -0.00164 3.03747 D3 0.90103 0.00000 0.00000 0.00242 0.00242 0.90345 D4 0.89582 0.00039 0.00000 0.00844 0.00844 0.90426 D5 -1.19728 -0.00009 0.00000 0.00081 0.00081 -1.19648 D6 2.94783 0.00015 0.00000 0.00486 0.00486 2.95269 D7 2.99435 0.00015 0.00000 0.00512 0.00513 2.99948 D8 0.90124 -0.00033 0.00000 -0.00251 -0.00251 0.89874 D9 -1.23683 -0.00008 0.00000 0.00155 0.00155 -1.23528 D10 -1.00614 -0.00002 0.00000 0.00622 0.00622 -0.99992 D11 -3.09622 0.00013 0.00000 0.00681 0.00681 -3.08940 D12 1.13889 0.00026 0.00000 0.00975 0.00975 1.14864 D13 0.95302 0.00000 0.00000 -0.00590 -0.00590 0.94712 D14 3.10074 -0.00003 0.00000 -0.00651 -0.00651 3.09423 D15 -1.16466 -0.00044 0.00000 -0.01071 -0.01071 -1.17537 D16 2.71961 0.00002 0.00000 0.00383 0.00383 2.72344 D17 -1.47443 -0.00007 0.00000 0.00241 0.00242 -1.47201 D18 0.57673 0.00014 0.00000 0.00596 0.00595 0.58268 D19 2.08581 -0.00078 0.00000 -0.09953 -0.09953 1.98627 Item Value Threshold Converged? Maximum Force 0.025267 0.000002 NO RMS Force 0.005743 0.000001 NO Maximum Displacement 0.153240 0.000006 NO RMS Displacement 0.033473 0.000004 NO Predicted change in Energy=-1.412577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044352 1.256935 0.787112 2 1 0 -0.124630 1.161527 -0.290155 3 6 0 1.366846 1.922823 1.092466 4 1 0 2.188350 1.285430 0.760370 5 1 0 1.464093 2.101125 2.164405 6 6 0 1.518940 3.229129 0.341365 7 8 0 2.199270 4.142236 0.630207 8 8 0 0.150692 -0.040563 1.339635 9 8 0 -1.072421 -0.704781 0.992776 10 1 0 -0.733523 -1.381362 0.397460 11 8 0 -0.960129 2.002739 1.385038 12 1 0 -1.803145 1.605345 1.156342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094605 0.000000 3 C 1.511833 2.171570 0.000000 4 H 2.144354 2.543390 1.091525 0.000000 5 H 2.150642 3.071116 1.091010 1.777983 0.000000 6 C 2.502529 2.715717 1.514504 2.098009 2.144499 7 O 3.604615 3.890013 2.415037 2.859790 2.657137 8 O 1.414246 2.043780 2.322715 2.499171 2.644257 9 O 2.266674 2.455061 3.586679 3.827216 3.959764 10 H 2.778044 2.703673 3.976459 3.972509 4.480997 11 O 1.386623 2.052307 2.346657 3.289022 2.548322 12 H 1.915976 2.259809 3.186490 4.023825 3.454972 6 7 8 9 10 6 C 0.000000 7 O 1.174752 0.000000 8 O 3.682327 4.711238 0.000000 9 O 4.755538 5.859094 1.434400 0.000000 10 H 5.131605 6.258241 1.862062 0.962816 0.000000 11 O 2.956192 3.889603 2.326170 2.738092 3.532535 12 H 3.786438 4.767804 2.561267 2.428455 3.261964 11 12 11 O 0.000000 12 H 0.959635 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 0.434553 0.079973 0.213679 2 1 0 0.508513 0.058359 1.305568 3 6 0 -0.831480 -0.584265 -0.277836 4 1 0 -0.805595 -1.650240 -0.044483 5 1 0 -0.933186 -0.457272 -1.356645 6 6 0 -2.057007 -0.031491 0.419478 7 8 0 -3.163306 -0.033186 0.024331 8 8 0 1.488081 -0.697198 -0.321274 9 8 0 2.692611 -0.116862 0.198168 10 1 0 2.999525 -0.838248 0.757113 11 8 0 0.448173 1.382714 -0.261087 12 1 0 1.229872 1.818358 0.085411 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3082670 1.2653110 1.1535573 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 302.1912210748 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 = 302.1869486981 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.02D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000333 0.000304 Ang= 0.05 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) = -418.096316249 A.U. after 14 cycles NFock= 14 Conv=0.74D-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 0.002334176 0.000135837 0.003811649 2 1 0.000093831 0.000049307 -0.000613918 3 6 0.000067759 0.000402148 -0.001505051 4 1 0.000097062 0.000122906 0.000001176 5 1 -0.000014353 -0.000003206 0.000024079 6 6 0.002674622 0.002432255 0.001715402 7 8 -0.001846832 -0.001727665 -0.001298290 8 8 -0.006305088 0.000550433 -0.002145312 9 8 0.005923481 -0.000859022 0.000959109 10 1 -0.002229594 -0.000599617 -0.000107687 11 8 -0.000469815 -0.001306806 -0.001221099 12 1 -0.000325250 0.000803430 0.000379941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006305088 RMS 0.001957862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005808437 RMS 0.001309016 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.41D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8385D-01 Trust test= 1.03D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00475 0.00518 0.01345 0.01729 Eigenvalues --- 0.04870 0.05762 0.05788 0.06961 0.09057 Eigenvalues --- 0.11358 0.13787 0.15801 0.16149 0.17589 Eigenvalues --- 0.20509 0.22057 0.23762 0.25006 0.30081 Eigenvalues --- 0.30927 0.33782 0.33977 0.34287 0.36205 Eigenvalues --- 0.42143 0.46530 0.52591 0.53786 1.08063 RFO step: Lambda=-3.72953343D-04 EMin= 4.57009291D-03 Quartic linear search produced a step of 0.02717. Iteration 1 RMS(Cart)= 0.01220594 RMS(Int)= 0.00010773 Iteration 2 RMS(Cart)= 0.00013277 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06850 0.00059 -0.00022 0.00090 0.00068 2.06918 R2 2.85695 0.00118 -0.00052 0.00195 0.00143 2.85838 R3 2.67254 0.00013 -0.00062 -0.00216 -0.00279 2.66975 R4 2.62034 -0.00006 -0.00053 -0.00225 -0.00278 2.61755 R5 2.06268 0.00000 -0.00031 -0.00124 -0.00155 2.06114 R6 2.06171 0.00002 -0.00031 -0.00117 -0.00148 2.06023 R7 2.86200 0.00048 -0.00045 -0.00016 -0.00061 2.86139 R8 2.21996 -0.00273 -0.00061 -0.00496 -0.00557 2.21439 R9 2.71062 -0.00268 -0.00129 -0.01256 -0.01385 2.69677 R10 1.81946 -0.00030 -0.00061 -0.00302 -0.00363 1.81582 R11 1.81345 -0.00014 -0.00061 -0.00271 -0.00332 1.81013 A1 1.95219 -0.00070 -0.00003 -0.00657 -0.00659 1.94560 A2 1.89245 -0.00030 0.00010 -0.00268 -0.00256 1.88989 A3 1.93845 -0.00011 0.00004 -0.00436 -0.00432 1.93413 A4 1.83320 0.00116 -0.00007 0.00864 0.00856 1.84176 A5 1.88566 0.00033 -0.00002 0.00394 0.00389 1.88956 A6 1.96001 -0.00034 -0.00004 0.00163 0.00154 1.96155 A7 1.91741 0.00000 0.00004 0.00115 0.00118 1.91859 A8 1.92666 -0.00028 0.00003 -0.00162 -0.00159 1.92507 A9 1.94720 0.00088 -0.00008 0.00402 0.00393 1.95114 A10 1.90422 0.00005 0.00013 -0.00036 -0.00023 1.90399 A11 1.85168 -0.00034 -0.00005 -0.00123 -0.00129 1.85039 A12 1.91490 -0.00031 -0.00006 -0.00200 -0.00205 1.91285 A13 2.22263 0.00174 0.00000 0.00715 0.00715 2.22978 A14 1.84029 0.00581 -0.00016 0.02318 0.02302 1.86331 A15 1.74648 0.00417 -0.00012 0.02624 0.02613 1.77260 A16 1.88691 0.00167 -0.00023 0.00979 0.00957 1.89648 D1 -1.14498 -0.00015 0.00016 0.00378 0.00394 -1.14103 D2 3.03747 -0.00004 -0.00004 0.00452 0.00448 3.04195 D3 0.90345 -0.00004 0.00007 0.00544 0.00552 0.90897 D4 0.90426 -0.00018 0.00023 0.00233 0.00254 0.90681 D5 -1.19648 -0.00007 0.00002 0.00308 0.00308 -1.19340 D6 2.95269 -0.00008 0.00013 0.00400 0.00411 2.95681 D7 2.99948 0.00021 0.00014 0.01078 0.01093 3.01041 D8 0.89874 0.00032 -0.00007 0.01153 0.01147 0.91020 D9 -1.23528 0.00032 0.00004 0.01245 0.01250 -1.22278 D10 -0.99992 -0.00001 0.00017 -0.00556 -0.00539 -1.00531 D11 -3.08940 0.00033 0.00019 -0.00120 -0.00100 -3.09041 D12 1.14864 -0.00059 0.00026 -0.01192 -0.01166 1.13698 D13 0.94712 -0.00010 -0.00016 -0.00556 -0.00572 0.94140 D14 3.09423 -0.00082 -0.00018 -0.01391 -0.01409 3.08014 D15 -1.17537 0.00061 -0.00029 -0.00011 -0.00040 -1.17578 D16 2.72344 -0.00010 0.00010 -0.00373 -0.00362 2.71982 D17 -1.47201 0.00018 0.00007 -0.00086 -0.00080 -1.47281 D18 0.58268 -0.00012 0.00016 -0.00300 -0.00283 0.57985 D19 1.98627 0.00005 -0.00270 0.00439 0.00168 1.98796 Item Value Threshold Converged? Maximum Force 0.005808 0.000002 NO RMS Force 0.001309 0.000001 NO Maximum Displacement 0.039703 0.000006 NO RMS Displacement 0.012151 0.000004 NO Predicted change in Energy=-1.882317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046222 1.258052 0.788458 2 1 0 -0.119884 1.167057 -0.290002 3 6 0 1.369988 1.924628 1.090541 4 1 0 2.190916 1.291274 0.752045 5 1 0 1.470919 2.096681 2.162362 6 6 0 1.521025 3.236228 0.349165 7 8 0 2.196762 4.149333 0.636811 8 8 0 0.144440 -0.041857 1.332983 9 8 0 -1.067176 -0.719307 1.001966 10 1 0 -0.749182 -1.402372 0.405630 11 8 0 -0.960158 2.003348 1.380381 12 1 0 -1.805175 1.617520 1.146681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094964 0.000000 3 C 1.512592 2.167840 0.000000 4 H 2.145260 2.537929 1.090706 0.000000 5 H 2.149575 3.067400 1.090225 1.776534 0.000000 6 C 2.506232 2.717091 1.514181 2.096166 2.142140 7 O 3.606567 3.888418 2.416348 2.860387 2.658484 8 O 1.412770 2.040936 2.329766 2.510536 2.649672 9 O 2.279296 2.474856 3.596944 3.836673 3.964623 10 H 2.803049 2.735304 4.003613 4.002488 4.500926 11 O 1.385150 2.048321 2.349422 3.291067 2.555454 12 H 1.919691 2.259907 3.190474 4.028761 3.463235 6 7 8 9 10 6 C 0.000000 7 O 1.171803 0.000000 8 O 3.689000 4.718342 0.000000 9 O 4.771917 5.872843 1.427069 0.000000 10 H 5.164653 6.289154 1.873378 0.960893 0.000000 11 O 2.956292 3.888996 2.324919 2.750909 3.548744 12 H 3.784158 4.762934 2.566952 2.454861 3.283904 11 12 11 O 0.000000 12 H 0.957879 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 0.432550 0.080663 0.212916 2 1 0 0.502013 0.060384 1.305486 3 6 0 -0.833700 -0.588297 -0.273948 4 1 0 -0.808456 -1.651808 -0.033227 5 1 0 -0.933489 -0.469220 -1.353047 6 6 0 -2.062998 -0.033190 0.414112 7 8 0 -3.167095 -0.034515 0.021571 8 8 0 1.493525 -0.689831 -0.313001 9 8 0 2.702747 -0.121268 0.188041 10 1 0 3.028963 -0.828071 0.751361 11 8 0 0.443382 1.383645 -0.256935 12 1 0 1.215384 1.829415 0.093542 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3478673 1.2601816 1.1485591 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 302.0739397891 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 = 302.0696672119 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000049 -0.000569 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) = -418.096454587 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.000867769 -0.000691951 -0.000771551 2 1 0.000032510 0.000021571 -0.000853918 3 6 -0.000356693 -0.000277635 0.000036934 4 1 0.000353724 -0.000365583 -0.000085155 5 1 0.000197994 -0.000014860 0.000725520 6 6 -0.001589471 -0.001747598 -0.000884595 7 8 0.001469407 0.002029613 0.000600345 8 8 0.000129905 -0.001115040 0.000482577 9 8 -0.000099236 0.002402659 0.001352789 10 1 0.001132498 -0.000807978 -0.001145571 11 8 0.000828475 0.000976008 0.000917677 12 1 -0.001231344 -0.000409206 -0.000375052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402659 RMS 0.000961135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576458 RMS 0.000713807 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-04 DEPred=-1.88D-04 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 6.4556D-01 1.5699D-01 Trust test= 7.35D-01 RLast= 5.23D-02 DXMaxT set to 3.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00472 0.00509 0.01351 0.01716 Eigenvalues --- 0.04855 0.05779 0.05799 0.06950 0.09051 Eigenvalues --- 0.11388 0.13807 0.15766 0.16542 0.18075 Eigenvalues --- 0.20678 0.22187 0.23665 0.25892 0.30099 Eigenvalues --- 0.30530 0.33846 0.33975 0.34585 0.37445 Eigenvalues --- 0.42332 0.46608 0.52769 0.55925 1.13836 RFO step: Lambda=-5.06685537D-05 EMin= 4.56859382D-03 Quartic linear search produced a step of -0.20774. Iteration 1 RMS(Cart)= 0.01515082 RMS(Int)= 0.00045897 Iteration 2 RMS(Cart)= 0.00041396 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06918 0.00083 -0.00014 0.00230 0.00216 2.07134 R2 2.85838 -0.00002 -0.00030 0.00070 0.00041 2.85879 R3 2.66975 -0.00010 0.00058 -0.00076 -0.00018 2.66957 R4 2.61755 0.00083 0.00058 0.00080 0.00138 2.61893 R5 2.06114 0.00051 0.00032 0.00084 0.00116 2.06230 R6 2.06023 0.00073 0.00031 0.00138 0.00169 2.06192 R7 2.86139 0.00037 0.00013 0.00103 0.00115 2.86254 R8 2.21439 0.00258 0.00116 0.00033 0.00149 2.21587 R9 2.69677 -0.00168 0.00288 -0.00746 -0.00458 2.69219 R10 1.81582 0.00166 0.00075 0.00165 0.00240 1.81823 R11 1.81013 0.00134 0.00069 0.00125 0.00194 1.81207 A1 1.94560 0.00006 0.00137 -0.00243 -0.00107 1.94453 A2 1.88989 0.00030 0.00053 0.00131 0.00184 1.89172 A3 1.93413 0.00008 0.00090 0.00067 0.00157 1.93569 A4 1.84176 -0.00077 -0.00178 -0.00121 -0.00299 1.83878 A5 1.88956 -0.00007 -0.00081 0.00012 -0.00069 1.88887 A6 1.96155 0.00035 -0.00032 0.00140 0.00109 1.96263 A7 1.91859 0.00000 -0.00024 -0.00018 -0.00042 1.91816 A8 1.92507 0.00017 0.00033 0.00038 0.00071 1.92578 A9 1.95114 -0.00042 -0.00082 -0.00005 -0.00086 1.95028 A10 1.90399 -0.00011 0.00005 -0.00087 -0.00082 1.90317 A11 1.85039 0.00018 0.00027 0.00010 0.00036 1.85075 A12 1.91285 0.00018 0.00043 0.00058 0.00100 1.91385 A13 2.22978 0.00009 -0.00148 0.00265 0.00116 2.23094 A14 1.86331 -0.00194 -0.00478 0.00154 -0.00324 1.86007 A15 1.77260 -0.00119 -0.00543 0.00277 -0.00265 1.76995 A16 1.89648 0.00016 -0.00199 0.00408 0.00210 1.89857 D1 -1.14103 0.00006 -0.00082 0.00233 0.00150 -1.13953 D2 3.04195 0.00009 -0.00093 0.00328 0.00235 3.04429 D3 0.90897 0.00002 -0.00115 0.00230 0.00116 0.91012 D4 0.90681 0.00000 -0.00053 0.00192 0.00140 0.90820 D5 -1.19340 0.00003 -0.00064 0.00288 0.00224 -1.19116 D6 2.95681 -0.00004 -0.00085 0.00190 0.00105 2.95786 D7 3.01041 -0.00004 -0.00227 0.00296 0.00069 3.01110 D8 0.91020 -0.00001 -0.00238 0.00392 0.00153 0.91174 D9 -1.22278 -0.00008 -0.00260 0.00294 0.00034 -1.22244 D10 -1.00531 -0.00016 0.00112 0.00131 0.00242 -1.00289 D11 -3.09041 0.00003 0.00021 0.00413 0.00434 -3.08607 D12 1.13698 0.00039 0.00242 0.00399 0.00642 1.14340 D13 0.94140 0.00014 0.00119 -0.00334 -0.00215 0.93924 D14 3.08014 0.00022 0.00293 -0.00587 -0.00294 3.07720 D15 -1.17578 -0.00056 0.00008 -0.00648 -0.00640 -1.18217 D16 2.71982 0.00006 0.00075 -0.00078 -0.00003 2.71979 D17 -1.47281 -0.00006 0.00017 -0.00096 -0.00079 -1.47361 D18 0.57985 0.00000 0.00059 -0.00164 -0.00105 0.57880 D19 1.98796 -0.00043 -0.00035 -0.06577 -0.06612 1.92184 Item Value Threshold Converged? Maximum Force 0.002576 0.000002 NO RMS Force 0.000714 0.000001 NO Maximum Displacement 0.063478 0.000006 NO RMS Displacement 0.015190 0.000004 NO Predicted change in Energy=-3.566347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045060 1.253294 0.793251 2 1 0 -0.118893 1.156144 -0.286163 3 6 0 1.368627 1.921848 1.092902 4 1 0 2.190111 1.286496 0.757531 5 1 0 1.470074 2.098734 2.164799 6 6 0 1.518706 3.230068 0.344149 7 8 0 2.193510 4.146641 0.626105 8 8 0 0.146629 -0.042372 1.346952 9 8 0 -1.060134 -0.722387 1.013907 10 1 0 -0.744288 -1.368781 0.375018 11 8 0 -0.961848 2.002559 1.380959 12 1 0 -1.808856 1.618339 1.147611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096108 0.000000 3 C 1.512807 2.168142 0.000000 4 H 2.145605 2.537279 1.091321 0.000000 5 H 2.150948 3.069283 1.091120 1.777241 0.000000 6 C 2.506184 2.716649 1.514791 2.097413 2.144072 7 O 3.607662 3.888767 2.418271 2.863165 2.661740 8 O 1.412676 2.043038 2.327226 2.507812 2.646642 9 O 2.274524 2.470829 3.591254 3.829547 3.960458 10 H 2.770067 2.683939 3.975929 3.975866 4.486688 11 O 1.385880 2.050924 2.349597 3.291847 2.556932 12 H 1.922456 2.263914 3.192415 4.031628 3.466530 6 7 8 9 10 6 C 0.000000 7 O 1.172589 0.000000 8 O 3.687420 4.717750 0.000000 9 O 4.766643 5.868903 1.424646 0.000000 10 H 5.125574 6.254085 1.870227 0.962166 0.000000 11 O 2.955486 3.888853 2.326290 2.751313 3.524938 12 H 3.783634 4.762690 2.573252 2.461191 3.263908 11 12 11 O 0.000000 12 H 0.958905 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 0.434851 0.081153 0.211940 2 1 0 0.504091 0.058413 1.305622 3 6 0 -0.831145 -0.588446 -0.275377 4 1 0 -0.804808 -1.652613 -0.034884 5 1 0 -0.931295 -0.469897 -1.355403 6 6 0 -2.060507 -0.033778 0.414265 7 8 0 -3.166031 -0.034297 0.023390 8 8 0 1.493486 -0.689822 -0.317722 9 8 0 2.699869 -0.125150 0.187652 10 1 0 2.991329 -0.811644 0.795550 11 8 0 0.443609 1.385200 -0.257154 12 1 0 1.214023 1.834724 0.094826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3190707 1.2621093 1.1502788 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 302.1378693688 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 = 302.1335790469 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.04D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000140 0.000080 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096485637 A.U. after 13 cycles NFock= 13 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 -0.000027855 0.000191628 -0.000075904 2 1 -0.000048198 -0.000001034 -0.000120957 3 6 0.000019956 0.000260336 0.000049117 4 1 0.000055740 -0.000100917 -0.000011367 5 1 0.000052492 -0.000046310 0.000136728 6 6 -0.000671566 -0.000819256 -0.000361002 7 8 0.000578806 0.000765632 0.000289868 8 8 -0.000090207 -0.000000136 0.000055163 9 8 -0.000149859 0.000243010 0.000342156 10 1 0.000090782 -0.000520232 -0.000362986 11 8 0.000330436 0.000242481 0.000232423 12 1 -0.000140529 -0.000215200 -0.000173241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819256 RMS 0.000305688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001330 RMS 0.000213521 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.10D-05 DEPred=-3.57D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 6.4556D-01 2.0354D-01 Trust test= 8.71D-01 RLast= 6.78D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00456 0.00474 0.00651 0.01342 0.01701 Eigenvalues --- 0.04845 0.05773 0.05809 0.06971 0.08967 Eigenvalues --- 0.11385 0.13799 0.16226 0.16607 0.18028 Eigenvalues --- 0.20708 0.21965 0.23708 0.25820 0.30095 Eigenvalues --- 0.30593 0.33824 0.33970 0.34066 0.38515 Eigenvalues --- 0.43234 0.46848 0.52163 0.53444 1.10337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.96121500D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88358 0.11642 Iteration 1 RMS(Cart)= 0.00455695 RMS(Int)= 0.00004131 Iteration 2 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07134 0.00013 -0.00025 0.00067 0.00042 2.07176 R2 2.85879 0.00008 -0.00005 0.00018 0.00013 2.85892 R3 2.66957 0.00026 0.00002 0.00046 0.00048 2.67005 R4 2.61893 -0.00010 -0.00016 0.00008 -0.00008 2.61885 R5 2.06230 0.00010 -0.00014 0.00047 0.00033 2.06263 R6 2.06192 0.00013 -0.00020 0.00063 0.00044 2.06235 R7 2.86254 -0.00002 -0.00013 0.00011 -0.00003 2.86251 R8 2.21587 0.00100 -0.00017 0.00108 0.00091 2.21678 R9 2.69219 0.00019 0.00053 -0.00027 0.00026 2.69245 R10 1.81823 0.00062 -0.00028 0.00144 0.00116 1.81939 R11 1.81207 0.00025 -0.00023 0.00076 0.00053 1.81260 A1 1.94453 0.00003 0.00012 0.00025 0.00037 1.94490 A2 1.89172 0.00001 -0.00021 0.00075 0.00053 1.89226 A3 1.93569 0.00002 -0.00018 0.00046 0.00027 1.93597 A4 1.83878 0.00005 0.00035 -0.00066 -0.00031 1.83846 A5 1.88887 -0.00008 0.00008 -0.00070 -0.00062 1.88826 A6 1.96263 -0.00003 -0.00013 -0.00014 -0.00027 1.96236 A7 1.91816 -0.00001 0.00005 -0.00044 -0.00039 1.91777 A8 1.92578 0.00004 -0.00008 0.00042 0.00033 1.92611 A9 1.95028 -0.00015 0.00010 -0.00080 -0.00070 1.94957 A10 1.90317 -0.00003 0.00010 -0.00039 -0.00029 1.90288 A11 1.85075 0.00007 -0.00004 0.00035 0.00031 1.85106 A12 1.91385 0.00008 -0.00012 0.00086 0.00074 1.91460 A13 2.23094 -0.00011 -0.00014 -0.00033 -0.00047 2.23047 A14 1.86007 0.00047 0.00038 0.00033 0.00071 1.86078 A15 1.76995 0.00025 0.00031 0.00010 0.00041 1.77035 A16 1.89857 -0.00032 -0.00024 -0.00157 -0.00182 1.89676 D1 -1.13953 -0.00002 -0.00018 0.00025 0.00008 -1.13945 D2 3.04429 0.00000 -0.00027 0.00075 0.00048 3.04477 D3 0.91012 -0.00003 -0.00013 -0.00009 -0.00022 0.90990 D4 0.90820 0.00003 -0.00016 0.00088 0.00071 0.90892 D5 -1.19116 0.00005 -0.00026 0.00138 0.00112 -1.19004 D6 2.95786 0.00002 -0.00012 0.00054 0.00042 2.95827 D7 3.01110 -0.00001 -0.00008 -0.00001 -0.00009 3.01101 D8 0.91174 0.00001 -0.00018 0.00049 0.00032 0.91205 D9 -1.22244 -0.00002 -0.00004 -0.00034 -0.00038 -1.22282 D10 -1.00289 0.00002 -0.00028 0.00131 0.00103 -1.00186 D11 -3.08607 -0.00004 -0.00051 0.00100 0.00050 -3.08557 D12 1.14340 0.00004 -0.00075 0.00232 0.00157 1.14497 D13 0.93924 -0.00001 0.00025 -0.00087 -0.00062 0.93862 D14 3.07720 -0.00001 0.00034 -0.00074 -0.00040 3.07681 D15 -1.18217 -0.00002 0.00074 -0.00206 -0.00131 -1.18349 D16 2.71979 0.00001 0.00000 -0.00129 -0.00129 2.71850 D17 -1.47361 -0.00004 0.00009 -0.00205 -0.00196 -1.47557 D18 0.57880 0.00000 0.00012 -0.00188 -0.00176 0.57704 D19 1.92184 0.00015 0.00770 0.01086 0.01856 1.94040 Item Value Threshold Converged? Maximum Force 0.001001 0.000002 NO RMS Force 0.000214 0.000001 NO Maximum Displacement 0.019940 0.000006 NO RMS Displacement 0.004556 0.000004 NO Predicted change in Energy=-3.273280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044570 1.254949 0.791782 2 1 0 -0.120060 1.159639 -0.287916 3 6 0 1.368762 1.922001 1.092367 4 1 0 2.189549 1.286267 0.755445 5 1 0 1.471114 2.096657 2.164778 6 6 0 1.518846 3.231129 0.345236 7 8 0 2.193570 4.147736 0.629266 8 8 0 0.145379 -0.041621 1.344156 9 8 0 -1.061309 -0.721648 1.010274 10 1 0 -0.742605 -1.379333 0.383518 11 8 0 -0.961022 2.004339 1.381476 12 1 0 -1.808095 1.620469 1.146639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096328 0.000000 3 C 1.512876 2.168633 0.000000 4 H 2.145515 2.537505 1.091497 0.000000 5 H 2.151423 3.070105 1.091350 1.777386 0.000000 6 C 2.505630 2.716242 1.514776 2.097761 2.144770 7 O 3.607330 3.888808 2.418402 2.864252 2.662079 8 O 1.412930 2.043807 2.327203 2.507688 2.646361 9 O 2.275443 2.471940 3.591777 3.829457 3.960920 10 H 2.779526 2.699031 3.982354 3.980110 4.489537 11 O 1.385835 2.051245 2.349096 3.291449 2.556827 12 H 1.921431 2.262692 3.191597 4.030618 3.466493 6 7 8 9 10 6 C 0.000000 7 O 1.173070 0.000000 8 O 3.687160 4.717718 0.000000 9 O 4.766962 5.869438 1.424785 0.000000 10 H 5.135367 6.263386 1.871047 0.962780 0.000000 11 O 2.954413 3.887341 2.326256 2.752972 3.534524 12 H 3.782197 4.761101 2.572473 2.462072 3.273597 11 12 11 O 0.000000 12 H 0.959186 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 0.434408 0.081643 0.212641 2 1 0 0.503549 0.059448 1.306562 3 6 0 -0.830952 -0.589025 -0.275069 4 1 0 -0.803609 -1.653213 -0.033984 5 1 0 -0.930799 -0.471426 -1.355461 6 6 0 -2.060359 -0.034602 0.414656 7 8 0 -3.166045 -0.034691 0.022799 8 8 0 1.493734 -0.688628 -0.317342 9 8 0 2.700377 -0.124343 0.188232 10 1 0 3.001360 -0.818990 0.783059 11 8 0 0.441792 1.385326 -0.257356 12 1 0 1.212062 1.834782 0.095788 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3201206 1.2619319 1.1500987 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 302.1002731893 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 = 302.0959866030 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.05D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000046 -0.000161 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) = -418.096488660 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 0.000103345 0.000000914 -0.000028591 2 1 -0.000025338 -0.000041696 0.000071321 3 6 0.000102049 0.000100514 -0.000000475 4 1 0.000000733 0.000004748 -0.000001444 5 1 0.000000379 -0.000025486 -0.000031021 6 6 -0.000064468 -0.000138515 -0.000016685 7 8 0.000051720 0.000092064 0.000032506 8 8 0.000030149 0.000044460 -0.000017804 9 8 -0.000047122 -0.000084295 -0.000049808 10 1 -0.000024019 0.000051536 0.000037028 11 8 -0.000103187 -0.000040164 0.000020704 12 1 -0.000024241 0.000035921 -0.000015732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138515 RMS 0.000055622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109681 RMS 0.000039424 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.02D-06 DEPred=-3.27D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 6.4556D-01 5.7822D-02 Trust test= 9.24D-01 RLast= 1.93D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00448 0.00472 0.00680 0.01358 0.01655 Eigenvalues --- 0.04840 0.05768 0.05821 0.07136 0.09205 Eigenvalues --- 0.11365 0.13816 0.16203 0.16988 0.18266 Eigenvalues --- 0.20707 0.21775 0.23791 0.26248 0.30024 Eigenvalues --- 0.30638 0.33859 0.33964 0.34568 0.38889 Eigenvalues --- 0.43559 0.47140 0.53303 0.53423 1.05429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.44149773D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92478 0.06816 0.00706 Iteration 1 RMS(Cart)= 0.00092439 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07176 -0.00006 -0.00005 -0.00009 -0.00014 2.07162 R2 2.85892 0.00009 -0.00001 0.00029 0.00028 2.85920 R3 2.67005 -0.00003 -0.00003 0.00001 -0.00003 2.67002 R4 2.61885 0.00009 0.00000 0.00017 0.00017 2.61902 R5 2.06263 0.00000 -0.00003 0.00005 0.00002 2.06265 R6 2.06235 -0.00003 -0.00004 -0.00002 -0.00006 2.06229 R7 2.86251 -0.00005 -0.00001 -0.00016 -0.00017 2.86235 R8 2.21678 0.00011 -0.00008 0.00024 0.00016 2.21694 R9 2.69245 0.00008 0.00001 0.00020 0.00021 2.69266 R10 1.81939 -0.00007 -0.00010 0.00007 -0.00003 1.81936 R11 1.81260 0.00001 -0.00005 0.00011 0.00006 1.81266 A1 1.94490 0.00000 -0.00002 0.00022 0.00020 1.94510 A2 1.89226 -0.00003 -0.00005 -0.00035 -0.00040 1.89186 A3 1.93597 -0.00003 -0.00003 -0.00024 -0.00027 1.93570 A4 1.83846 0.00004 0.00004 0.00025 0.00029 1.83875 A5 1.88826 0.00005 0.00005 0.00031 0.00036 1.88862 A6 1.96236 -0.00004 0.00001 -0.00016 -0.00015 1.96221 A7 1.91777 0.00001 0.00003 0.00000 0.00003 1.91781 A8 1.92611 -0.00001 -0.00003 0.00000 -0.00003 1.92608 A9 1.94957 -0.00002 0.00006 -0.00021 -0.00016 1.94942 A10 1.90288 -0.00001 0.00003 -0.00010 -0.00007 1.90281 A11 1.85106 0.00000 -0.00003 0.00007 0.00005 1.85111 A12 1.91460 0.00002 -0.00006 0.00025 0.00018 1.91478 A13 2.23047 0.00000 0.00003 -0.00007 -0.00004 2.23043 A14 1.86078 -0.00001 -0.00003 0.00000 -0.00003 1.86075 A15 1.77035 0.00000 -0.00001 0.00001 0.00000 1.77035 A16 1.89676 0.00005 0.00012 0.00001 0.00013 1.89689 D1 -1.13945 0.00001 -0.00002 0.00079 0.00077 -1.13868 D2 3.04477 0.00001 -0.00005 0.00091 0.00086 3.04563 D3 0.90990 0.00001 0.00001 0.00075 0.00075 0.91066 D4 0.90892 0.00000 -0.00006 0.00063 0.00057 0.90949 D5 -1.19004 0.00000 -0.00010 0.00075 0.00065 -1.18939 D6 2.95827 0.00000 -0.00004 0.00059 0.00055 2.95883 D7 3.01101 0.00000 0.00000 0.00074 0.00074 3.01175 D8 0.91205 0.00001 -0.00003 0.00086 0.00082 0.91288 D9 -1.22282 0.00000 0.00003 0.00070 0.00072 -1.22210 D10 -1.00186 0.00002 -0.00009 -0.00014 -0.00023 -1.00209 D11 -3.08557 0.00001 -0.00007 -0.00036 -0.00042 -3.08599 D12 1.14497 -0.00006 -0.00016 -0.00080 -0.00096 1.14401 D13 0.93862 -0.00006 0.00006 -0.00160 -0.00154 0.93709 D14 3.07681 -0.00003 0.00005 -0.00127 -0.00122 3.07559 D15 -1.18349 0.00003 0.00014 -0.00087 -0.00072 -1.18421 D16 2.71850 -0.00001 0.00010 -0.00180 -0.00171 2.71680 D17 -1.47557 -0.00001 0.00015 -0.00188 -0.00172 -1.47729 D18 0.57704 0.00000 0.00014 -0.00182 -0.00168 0.57536 D19 1.94040 -0.00002 -0.00093 -0.00070 -0.00163 1.93876 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.002540 0.000006 NO RMS Displacement 0.000925 0.000004 NO Predicted change in Energy=-2.136434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044997 1.254672 0.791921 2 1 0 -0.119806 1.158772 -0.287622 3 6 0 1.369320 1.921918 1.092237 4 1 0 2.190117 1.286390 0.754919 5 1 0 1.472002 2.096264 2.164634 6 6 0 1.518755 3.231107 0.345260 7 8 0 2.192226 4.148512 0.630037 8 8 0 0.145509 -0.041806 1.344526 9 8 0 -1.061674 -0.721451 1.011184 10 1 0 -0.743708 -1.378391 0.383297 11 8 0 -0.961000 2.004047 1.381157 12 1 0 -1.808041 1.620550 1.145472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096253 0.000000 3 C 1.513023 2.168847 0.000000 4 H 2.145674 2.537503 1.091507 0.000000 5 H 2.151503 3.070229 1.091318 1.777325 0.000000 6 C 2.505547 2.716614 1.514689 2.097730 2.144802 7 O 3.607092 3.889233 2.418373 2.864846 2.661848 8 O 1.412915 2.043449 2.327568 2.508419 2.646414 9 O 2.275491 2.471690 3.592172 3.830306 3.960995 10 H 2.778858 2.697515 3.982401 3.980765 4.489517 11 O 1.385926 2.051078 2.349598 3.291921 2.557702 12 H 1.921618 2.262108 3.192065 4.031062 3.467518 6 7 8 9 10 6 C 0.000000 7 O 1.173155 0.000000 8 O 3.687315 4.717871 0.000000 9 O 4.767052 5.869385 1.424894 0.000000 10 H 5.134945 6.263166 1.871130 0.962764 0.000000 11 O 2.954310 3.886612 2.326202 2.752336 3.533246 12 H 3.781773 4.760084 2.572820 2.461720 3.272210 11 12 11 O 0.000000 12 H 0.959216 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 0.434327 0.081194 0.212626 2 1 0 0.504044 0.059418 1.306443 3 6 0 -0.831185 -0.589940 -0.274505 4 1 0 -0.803908 -1.653921 -0.032458 5 1 0 -0.930957 -0.473385 -1.354985 6 6 0 -2.060355 -0.034739 0.414824 7 8 0 -3.165911 -0.033650 0.022347 8 8 0 1.493888 -0.688897 -0.317108 9 8 0 2.700456 -0.123495 0.187707 10 1 0 3.001223 -0.816856 0.784116 11 8 0 0.441735 1.384902 -0.257567 12 1 0 1.211529 1.834765 0.096178 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3216205 1.2619430 1.1501033 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 302.0951560069 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 = 302.0908690996 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000220 -0.000004 -0.000005 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 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) = -418.096488890 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000011270 -0.000011774 -0.000032363 2 1 0.000008233 0.000000463 0.000009884 3 6 -0.000005452 0.000025705 0.000004230 4 1 -0.000016896 -0.000000074 -0.000006660 5 1 -0.000000986 -0.000010636 -0.000009718 6 6 0.000034743 0.000012033 0.000024752 7 8 -0.000038407 -0.000030055 -0.000015788 8 8 0.000014606 -0.000007360 0.000016779 9 8 0.000018426 -0.000022962 -0.000031445 10 1 -0.000011087 0.000029177 0.000028181 11 8 -0.000019640 -0.000011114 0.000019172 12 1 0.000027730 0.000026598 -0.000007023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038407 RMS 0.000019645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049263 RMS 0.000014811 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= -2.30D-07 DEPred=-2.14D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.74D-03 DXMaxT set to 3.84D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00354 0.00469 0.00685 0.01377 0.01404 Eigenvalues --- 0.04825 0.05773 0.05840 0.07145 0.10130 Eigenvalues --- 0.11387 0.13851 0.16253 0.16936 0.19306 Eigenvalues --- 0.20683 0.21566 0.24322 0.25965 0.29893 Eigenvalues --- 0.31460 0.33929 0.34037 0.34279 0.40264 Eigenvalues --- 0.43380 0.47065 0.53036 0.54663 1.11346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.02676202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08392 -0.07857 -0.00301 -0.00234 Iteration 1 RMS(Cart)= 0.00069471 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07162 -0.00001 0.00000 -0.00004 -0.00005 2.07157 R2 2.85920 -0.00002 0.00002 -0.00004 -0.00001 2.85919 R3 2.67002 0.00001 0.00000 0.00002 0.00002 2.67004 R4 2.61902 0.00001 0.00002 0.00004 0.00006 2.61908 R5 2.06265 -0.00001 0.00001 -0.00002 -0.00002 2.06263 R6 2.06229 -0.00001 0.00000 -0.00003 -0.00003 2.06226 R7 2.86235 -0.00002 -0.00001 -0.00010 -0.00012 2.86223 R8 2.21694 -0.00005 0.00002 -0.00001 0.00001 2.21695 R9 2.69266 -0.00001 0.00001 -0.00003 -0.00002 2.69264 R10 1.81936 -0.00004 0.00001 -0.00007 -0.00006 1.81930 R11 1.81266 -0.00003 0.00001 -0.00005 -0.00004 1.81262 A1 1.94510 0.00000 0.00002 -0.00006 -0.00004 1.94506 A2 1.89186 0.00000 -0.00003 0.00005 0.00002 1.89188 A3 1.93570 0.00001 -0.00002 0.00004 0.00002 1.93572 A4 1.83875 -0.00001 0.00002 -0.00001 0.00000 1.83876 A5 1.88862 -0.00002 0.00003 -0.00009 -0.00006 1.88856 A6 1.96221 0.00002 -0.00001 0.00007 0.00006 1.96227 A7 1.91781 -0.00001 0.00000 -0.00012 -0.00012 1.91769 A8 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A9 1.94942 -0.00001 -0.00002 -0.00010 -0.00012 1.94930 A10 1.90281 0.00000 -0.00001 0.00003 0.00002 1.90282 A11 1.85111 0.00001 0.00001 0.00005 0.00005 1.85117 A12 1.91478 0.00001 0.00002 0.00015 0.00017 1.91495 A13 2.23043 0.00002 0.00000 0.00010 0.00010 2.23053 A14 1.86075 -0.00001 -0.00001 0.00001 0.00000 1.86075 A15 1.77035 0.00000 0.00000 0.00004 0.00004 1.77039 A16 1.89689 0.00000 0.00001 0.00004 0.00004 1.89693 D1 -1.13868 0.00000 0.00007 0.00059 0.00066 -1.13803 D2 3.04563 0.00000 0.00008 0.00064 0.00072 3.04634 D3 0.91066 0.00000 0.00006 0.00051 0.00058 0.91123 D4 0.90949 0.00000 0.00005 0.00061 0.00066 0.91015 D5 -1.18939 0.00000 0.00007 0.00065 0.00072 -1.18867 D6 2.95883 0.00000 0.00005 0.00053 0.00058 2.95941 D7 3.01175 0.00000 0.00006 0.00063 0.00070 3.01245 D8 0.91288 0.00001 0.00007 0.00068 0.00076 0.91363 D9 -1.22210 0.00000 0.00006 0.00056 0.00062 -1.22148 D10 -1.00209 -0.00001 -0.00001 0.00019 0.00018 -1.00191 D11 -3.08599 0.00000 -0.00002 0.00024 0.00022 -3.08577 D12 1.14401 0.00002 -0.00006 0.00032 0.00026 1.14427 D13 0.93709 0.00000 -0.00014 -0.00093 -0.00107 0.93602 D14 3.07559 -0.00001 -0.00011 -0.00103 -0.00115 3.07444 D15 -1.18421 -0.00002 -0.00008 -0.00107 -0.00115 -1.18536 D16 2.71680 0.00000 -0.00015 -0.00139 -0.00154 2.71526 D17 -1.47729 -0.00001 -0.00016 -0.00155 -0.00171 -1.47900 D18 0.57536 0.00000 -0.00015 -0.00142 -0.00157 0.57379 D19 1.93876 0.00000 -0.00019 0.00029 0.00009 1.93886 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.002255 0.000006 NO RMS Displacement 0.000695 0.000004 NO Predicted change in Energy=-4.983466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045109 1.254569 0.791925 2 1 0 -0.119685 1.158485 -0.287579 3 6 0 1.369527 1.921688 1.092073 4 1 0 2.190121 1.286191 0.754231 5 1 0 1.472564 2.095587 2.164490 6 6 0 1.518630 3.231016 0.345396 7 8 0 2.191033 4.149005 0.630839 8 8 0 0.145443 -0.041811 1.344812 9 8 0 -1.061706 -0.721451 1.011391 10 1 0 -0.743694 -1.378585 0.383779 11 8 0 -0.960738 2.004314 1.381019 12 1 0 -1.807906 1.621574 1.144645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096229 0.000000 3 C 1.513017 2.168795 0.000000 4 H 2.145576 2.537100 1.091498 0.000000 5 H 2.151482 3.070189 1.091301 1.777313 0.000000 6 C 2.505393 2.716637 1.514628 2.097711 2.144861 7 O 3.606757 3.889231 2.418377 2.865472 2.661730 8 O 1.412923 2.043454 2.327572 2.508602 2.646052 9 O 2.275491 2.471616 3.592157 3.830291 3.960791 10 H 2.778902 2.697561 3.982360 3.980645 4.489165 11 O 1.385957 2.051101 2.349564 3.291880 2.557951 12 H 1.921657 2.261814 3.192008 4.031019 3.467889 6 7 8 9 10 6 C 0.000000 7 O 1.173161 0.000000 8 O 3.687258 4.717747 0.000000 9 O 4.766936 5.869111 1.424882 0.000000 10 H 5.134979 6.263219 1.871126 0.962732 0.000000 11 O 2.953740 3.885374 2.326279 2.752565 3.533497 12 H 3.780865 4.758509 2.573419 2.462588 3.272983 11 12 11 O 0.000000 12 H 0.959195 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 0.434312 0.081048 0.212700 2 1 0 0.504238 0.059422 1.306483 3 6 0 -0.831044 -0.590637 -0.274060 4 1 0 -0.803481 -1.654424 -0.031232 5 1 0 -0.930726 -0.474889 -1.354617 6 6 0 -2.060199 -0.035173 0.414950 7 8 0 -3.165589 -0.033146 0.021994 8 8 0 1.494061 -0.688702 -0.317175 9 8 0 2.700500 -0.122955 0.187528 10 1 0 3.001608 -0.816240 0.783802 11 8 0 0.441008 1.384728 -0.257672 12 1 0 1.210107 1.835309 0.096616 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3220444 1.2620882 1.1502190 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 302.0998552890 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 = 302.0955680371 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000007 -0.000058 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 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) = -418.096488962 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000015732 -0.000003311 -0.000012912 2 1 0.000000472 -0.000001702 0.000000438 3 6 -0.000007373 -0.000003753 0.000006611 4 1 -0.000007145 0.000002018 -0.000007516 5 1 0.000000496 -0.000000945 0.000001512 6 6 0.000043634 0.000040998 0.000020934 7 8 -0.000041948 -0.000041060 -0.000019476 8 8 0.000011719 0.000008415 0.000007683 9 8 -0.000004034 -0.000003544 -0.000010256 10 1 0.000004701 0.000008870 0.000008853 11 8 0.000001775 -0.000021537 0.000006616 12 1 0.000013433 0.000015550 -0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043634 RMS 0.000016686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060788 RMS 0.000011320 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= -7.17D-08 DEPred=-4.98D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.98D-03 DXMaxT set to 3.84D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00208 0.00470 0.00694 0.01150 0.01436 Eigenvalues --- 0.04810 0.05802 0.05856 0.07305 0.10164 Eigenvalues --- 0.11329 0.13848 0.16290 0.17021 0.19275 Eigenvalues --- 0.20776 0.21581 0.24330 0.25736 0.30502 Eigenvalues --- 0.31352 0.33931 0.33998 0.34870 0.39964 Eigenvalues --- 0.44184 0.47964 0.53197 0.53713 1.14044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.03645777D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01576 -1.04542 0.03067 -0.00213 0.00112 Iteration 1 RMS(Cart)= 0.00091066 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 0.00000 -0.00004 0.00001 -0.00003 2.07154 R2 2.85919 -0.00001 -0.00002 0.00004 0.00002 2.85921 R3 2.67004 -0.00001 0.00002 -0.00006 -0.00004 2.66999 R4 2.61908 -0.00001 0.00005 -0.00004 0.00001 2.61909 R5 2.06263 0.00000 -0.00002 0.00001 -0.00001 2.06262 R6 2.06226 0.00000 -0.00003 0.00003 0.00000 2.06226 R7 2.86223 0.00000 -0.00011 0.00003 -0.00008 2.86215 R8 2.21695 -0.00006 0.00001 -0.00005 -0.00004 2.21691 R9 2.69264 0.00000 -0.00003 0.00003 0.00000 2.69264 R10 1.81930 -0.00001 -0.00006 0.00003 -0.00004 1.81926 R11 1.81262 -0.00002 -0.00004 0.00000 -0.00005 1.81257 A1 1.94506 0.00000 -0.00005 0.00008 0.00004 1.94510 A2 1.89188 0.00000 0.00003 -0.00001 0.00003 1.89190 A3 1.93572 0.00000 0.00003 0.00002 0.00005 1.93577 A4 1.83876 -0.00001 0.00000 -0.00003 -0.00004 1.83872 A5 1.88856 -0.00001 -0.00007 0.00002 -0.00005 1.88850 A6 1.96227 0.00000 0.00006 -0.00009 -0.00002 1.96225 A7 1.91769 0.00000 -0.00012 0.00000 -0.00012 1.91757 A8 1.92608 0.00000 0.00000 0.00003 0.00003 1.92611 A9 1.94930 -0.00001 -0.00011 -0.00003 -0.00014 1.94916 A10 1.90282 0.00000 0.00002 0.00004 0.00006 1.90289 A11 1.85117 0.00000 0.00005 -0.00005 0.00000 1.85117 A12 1.91495 0.00000 0.00017 0.00001 0.00018 1.91513 A13 2.23053 0.00002 0.00010 0.00008 0.00018 2.23071 A14 1.86075 -0.00001 0.00001 -0.00003 -0.00002 1.86073 A15 1.77039 -0.00001 0.00004 -0.00014 -0.00010 1.77029 A16 1.89693 0.00001 0.00003 0.00009 0.00012 1.89705 D1 -1.13803 0.00000 0.00064 0.00024 0.00088 -1.13714 D2 3.04634 0.00000 0.00070 0.00016 0.00086 3.04721 D3 0.91123 0.00000 0.00056 0.00015 0.00072 0.91195 D4 0.91015 0.00000 0.00066 0.00026 0.00091 0.91106 D5 -1.18867 0.00000 0.00071 0.00018 0.00089 -1.18777 D6 2.95941 0.00000 0.00057 0.00017 0.00075 2.96015 D7 3.01245 0.00000 0.00069 0.00015 0.00084 3.01328 D8 0.91363 0.00000 0.00074 0.00007 0.00082 0.91445 D9 -1.22148 0.00000 0.00061 0.00006 0.00067 -1.22081 D10 -1.00191 0.00000 0.00019 0.00026 0.00045 -1.00146 D11 -3.08577 0.00000 0.00023 0.00018 0.00041 -3.08536 D12 1.14427 0.00001 0.00029 0.00022 0.00051 1.14479 D13 0.93602 0.00000 -0.00104 -0.00043 -0.00147 0.93455 D14 3.07444 0.00000 -0.00112 -0.00030 -0.00142 3.07302 D15 -1.18536 -0.00001 -0.00114 -0.00038 -0.00152 -1.18688 D16 2.71526 0.00000 -0.00151 -0.00052 -0.00203 2.71323 D17 -1.47900 -0.00001 -0.00169 -0.00058 -0.00226 -1.48127 D18 0.57379 0.00000 -0.00155 -0.00055 -0.00210 0.57169 D19 1.93886 0.00000 0.00024 0.00064 0.00087 1.93973 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002752 0.000006 NO RMS Displacement 0.000911 0.000004 NO Predicted change in Energy=-3.819738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045197 1.254500 0.791880 2 1 0 -0.119668 1.158193 -0.287575 3 6 0 1.369788 1.921372 1.091862 4 1 0 2.190110 1.285919 0.753302 5 1 0 1.473289 2.094711 2.164325 6 6 0 1.518574 3.230916 0.345591 7 8 0 2.189577 4.149630 0.631899 8 8 0 0.145255 -0.041732 1.345103 9 8 0 -1.061820 -0.721361 1.011386 10 1 0 -0.743414 -1.379145 0.384685 11 8 0 -0.960410 2.004640 1.380896 12 1 0 -1.807780 1.622940 1.143667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096211 0.000000 3 C 1.513027 2.168817 0.000000 4 H 2.145491 2.536693 1.091491 0.000000 5 H 2.151512 3.070242 1.091300 1.777347 0.000000 6 C 2.505241 2.716784 1.514584 2.097666 2.144949 7 O 3.606346 3.889311 2.418419 2.866283 2.661595 8 O 1.412900 2.043438 2.327529 2.508848 2.645597 9 O 2.275455 2.471370 3.592107 3.830252 3.960593 10 H 2.779173 2.697976 3.982353 3.980454 4.488715 11 O 1.385963 2.051125 2.349531 3.291840 2.558273 12 H 1.921725 2.261453 3.191972 4.031017 3.468389 6 7 8 9 10 6 C 0.000000 7 O 1.173138 0.000000 8 O 3.687174 4.717566 0.000000 9 O 4.766782 5.868742 1.424883 0.000000 10 H 5.135249 6.263458 1.871044 0.962713 0.000000 11 O 2.953128 3.883863 2.326245 2.752799 3.534052 12 H 3.779834 4.756567 2.574113 2.463677 3.274362 11 12 11 O 0.000000 12 H 0.959172 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 0.434295 0.080889 0.212805 2 1 0 0.504567 0.059444 1.306551 3 6 0 -0.830852 -0.591512 -0.273538 4 1 0 -0.802950 -1.655062 -0.029744 5 1 0 -0.930470 -0.476708 -1.354201 6 6 0 -2.060036 -0.035791 0.415115 7 8 0 -3.165193 -0.032485 0.021579 8 8 0 1.494249 -0.688367 -0.317317 9 8 0 2.700518 -0.122295 0.187427 10 1 0 3.002258 -0.815987 0.782877 11 8 0 0.440151 1.384494 -0.257805 12 1 0 1.208354 1.836020 0.097159 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3226341 1.2622683 1.1503694 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 302.1068033531 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 = 302.1025158247 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000009 -0.000070 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096488999 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 -0.000013792 -0.000001522 0.000009079 2 1 0.000000087 0.000001487 -0.000003349 3 6 -0.000005637 -0.000018102 0.000005930 4 1 0.000000037 0.000002377 -0.000003854 5 1 -0.000000791 0.000003314 0.000002476 6 6 0.000014726 0.000028441 0.000000610 7 8 -0.000013969 -0.000016502 -0.000006675 8 8 0.000014396 0.000007669 0.000001668 9 8 -0.000009550 -0.000001017 -0.000000196 10 1 0.000003085 -0.000003596 -0.000002909 11 8 0.000009959 -0.000003138 -0.000003102 12 1 0.000001449 0.000000590 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028441 RMS 0.000008776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022414 RMS 0.000004894 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= -3.73D-08 DEPred=-3.82D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.27D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00208 0.00470 0.00679 0.01112 0.01425 Eigenvalues --- 0.04814 0.05793 0.05856 0.07236 0.10123 Eigenvalues --- 0.11368 0.13847 0.16282 0.16875 0.19355 Eigenvalues --- 0.20801 0.21610 0.24392 0.25533 0.30720 Eigenvalues --- 0.31519 0.33937 0.33992 0.35080 0.40023 Eigenvalues --- 0.44270 0.47682 0.53511 0.54323 1.08725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.60529286D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12205 -0.18976 0.02265 0.04261 0.00244 Iteration 1 RMS(Cart)= 0.00006971 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 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 R2 2.85921 0.00000 -0.00001 0.00000 -0.00001 2.85920 R3 2.66999 0.00000 -0.00001 -0.00001 -0.00001 2.66998 R4 2.61909 -0.00001 -0.00001 -0.00001 -0.00002 2.61907 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00001 2.06226 R7 2.86215 0.00001 0.00001 0.00003 0.00004 2.86219 R8 2.21691 -0.00002 -0.00002 -0.00001 -0.00002 2.21689 R9 2.69264 0.00001 -0.00001 0.00005 0.00004 2.69268 R10 1.81926 0.00000 0.00000 0.00001 0.00001 1.81927 R11 1.81257 0.00000 -0.00001 0.00000 0.00000 1.81257 A1 1.94510 0.00000 0.00000 -0.00001 -0.00001 1.94509 A2 1.89190 0.00000 0.00002 -0.00001 0.00001 1.89191 A3 1.93577 0.00000 0.00002 -0.00001 0.00000 1.93577 A4 1.83872 0.00000 -0.00002 0.00000 -0.00002 1.83870 A5 1.88850 0.00000 -0.00002 0.00000 -0.00002 1.88848 A6 1.96225 0.00001 0.00000 0.00004 0.00004 1.96228 A7 1.91757 0.00000 -0.00001 0.00001 0.00000 1.91757 A8 1.92611 0.00000 0.00000 0.00000 0.00001 1.92611 A9 1.94916 0.00000 0.00000 -0.00001 -0.00001 1.94915 A10 1.90289 0.00000 0.00001 0.00002 0.00003 1.90292 A11 1.85117 0.00000 -0.00001 -0.00002 -0.00003 1.85114 A12 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A13 2.23071 0.00000 0.00002 0.00000 0.00002 2.23072 A14 1.86073 0.00000 0.00000 -0.00001 -0.00001 1.86072 A15 1.77029 0.00000 -0.00002 0.00000 -0.00002 1.77028 A16 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 D1 -1.13714 0.00000 0.00003 0.00001 0.00004 -1.13710 D2 3.04721 0.00000 0.00002 -0.00002 -0.00001 3.04720 D3 0.91195 0.00000 0.00001 -0.00001 0.00001 0.91196 D4 0.91106 0.00000 0.00004 0.00000 0.00004 0.91110 D5 -1.18777 0.00000 0.00003 -0.00004 -0.00001 -1.18779 D6 2.96015 0.00000 0.00003 -0.00003 0.00000 2.96015 D7 3.01328 0.00000 0.00002 0.00004 0.00006 3.01334 D8 0.91445 0.00000 0.00001 0.00000 0.00001 0.91446 D9 -1.22081 0.00000 0.00001 0.00001 0.00002 -1.22079 D10 -1.00146 0.00000 0.00005 0.00002 0.00007 -1.00139 D11 -3.08536 0.00000 0.00005 0.00003 0.00009 -3.08528 D12 1.14479 0.00000 0.00008 0.00002 0.00011 1.14489 D13 0.93455 0.00000 -0.00004 -0.00006 -0.00010 0.93446 D14 3.07302 0.00000 -0.00004 -0.00008 -0.00012 3.07290 D15 -1.18688 0.00000 -0.00007 -0.00007 -0.00014 -1.18701 D16 2.71323 0.00000 -0.00006 0.00000 -0.00007 2.71316 D17 -1.48127 0.00000 -0.00008 0.00000 -0.00008 -1.48135 D18 0.57169 0.00000 -0.00007 0.00001 -0.00006 0.57163 D19 1.93973 0.00000 0.00013 0.00001 0.00014 1.93988 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.577608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045175 1.254501 0.791903 2 1 0 -0.119697 1.158206 -0.287554 3 6 0 1.369780 1.921341 1.091869 4 1 0 2.190086 1.285895 0.753259 5 1 0 1.473302 2.094682 2.164333 6 6 0 1.518569 3.230906 0.345592 7 8 0 2.189531 4.149633 0.631906 8 8 0 0.145243 -0.041727 1.345118 9 8 0 -1.061814 -0.721388 1.011314 10 1 0 -0.743319 -1.379240 0.384726 11 8 0 -0.960381 2.004684 1.380924 12 1 0 -1.807779 1.623089 1.143631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096213 0.000000 3 C 1.513022 2.168807 0.000000 4 H 2.145490 2.536670 1.091490 0.000000 5 H 2.151515 3.070242 1.091304 1.777371 0.000000 6 C 2.505246 2.716776 1.514605 2.097664 2.144965 7 O 3.606335 3.889289 2.418437 2.866308 2.661605 8 O 1.412893 2.043441 2.327501 2.508837 2.645581 9 O 2.275456 2.471339 3.592096 3.830226 3.960620 10 H 2.779228 2.698055 3.982346 3.980406 4.488713 11 O 1.385952 2.051120 2.349500 3.291818 2.558250 12 H 1.921719 2.261422 3.191945 4.031007 3.468389 6 7 8 9 10 6 C 0.000000 7 O 1.173126 0.000000 8 O 3.687167 4.717550 0.000000 9 O 4.766779 5.868733 1.424903 0.000000 10 H 5.135281 6.263477 1.871052 0.962716 0.000000 11 O 2.953087 3.883784 2.326260 2.752883 3.534186 12 H 3.779753 4.756445 2.574199 2.463847 3.274597 11 12 11 O 0.000000 12 H 0.959169 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 0.434305 0.080907 0.212783 2 1 0 0.504577 0.059457 1.306531 3 6 0 -0.830819 -0.591534 -0.273549 4 1 0 -0.802901 -1.655076 -0.029723 5 1 0 -0.930459 -0.476729 -1.354214 6 6 0 -2.060026 -0.035835 0.415127 7 8 0 -3.165172 -0.032497 0.021596 8 8 0 1.494256 -0.688330 -0.317353 9 8 0 2.700529 -0.122291 0.187478 10 1 0 3.002299 -0.816090 0.782793 11 8 0 0.440076 1.384505 -0.257816 12 1 0 1.208197 1.836111 0.097215 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3224502 1.2622761 1.1503760 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 302.1066877079 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 = 302.1024001539 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -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) = -418.096489000 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 -0.000002068 0.000000053 0.000002162 2 1 -0.000000415 0.000000056 -0.000001210 3 6 0.000001030 -0.000007033 0.000002402 4 1 0.000000378 0.000001466 -0.000001155 5 1 0.000000145 0.000001545 -0.000000382 6 6 -0.000000265 0.000008197 -0.000001763 7 8 -0.000001759 -0.000002353 -0.000000924 8 8 0.000000267 0.000002287 -0.000001201 9 8 -0.000000739 0.000000466 0.000001490 10 1 0.000001888 -0.000001077 -0.000000897 11 8 0.000002412 -0.000003622 0.000000765 12 1 -0.000000875 0.000000016 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008197 RMS 0.000002291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005187 RMS 0.000001219 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= -1.48D-09 DEPred=-1.58D-09 R= 9.37D-01 Trust test= 9.37D-01 RLast= 3.43D-04 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.00472 0.00645 0.01006 0.01441 Eigenvalues --- 0.04800 0.05511 0.05865 0.07290 0.09907 Eigenvalues --- 0.11385 0.13870 0.16224 0.16496 0.20122 Eigenvalues --- 0.20899 0.21592 0.24180 0.26348 0.27781 Eigenvalues --- 0.32539 0.33902 0.34009 0.34562 0.39915 Eigenvalues --- 0.44374 0.46889 0.53347 0.54245 1.06082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.56574819D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.13119 -0.09732 -0.11528 0.07695 0.00446 Iteration 1 RMS(Cart)= 0.00003834 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 2.07154 0.00000 0.00000 0.00000 0.00001 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66998 0.00000 0.00000 0.00000 -0.00001 2.66997 R4 2.61907 0.00000 -0.00001 0.00000 -0.00001 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 R7 2.86219 0.00001 0.00001 0.00001 0.00003 2.86221 R8 2.21689 0.00000 -0.00001 0.00000 -0.00001 2.21688 R9 2.69268 0.00000 0.00001 0.00000 0.00001 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94509 0.00000 0.00000 -0.00001 -0.00001 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00001 1.89192 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 -0.00001 0.00000 0.00000 1.83869 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91757 0.00000 0.00001 0.00001 0.00001 1.91758 A8 1.92611 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94915 0.00000 0.00000 -0.00001 0.00000 1.94914 A10 1.90292 0.00000 0.00001 0.00001 0.00001 1.90293 A11 1.85114 0.00000 -0.00001 0.00000 -0.00001 1.85113 A12 1.91512 0.00000 -0.00001 -0.00001 -0.00002 1.91510 A13 2.23072 0.00000 0.00000 -0.00001 -0.00001 2.23071 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77028 0.00000 -0.00001 0.00000 -0.00001 1.77027 A16 1.89706 0.00000 0.00000 0.00001 0.00001 1.89707 D1 -1.13710 0.00000 -0.00002 0.00002 0.00000 -1.13710 D2 3.04720 0.00000 -0.00003 0.00000 -0.00003 3.04717 D3 0.91196 0.00000 -0.00003 0.00002 -0.00001 0.91195 D4 0.91110 0.00000 -0.00002 0.00002 0.00000 0.91109 D5 -1.18779 0.00000 -0.00003 0.00000 -0.00003 -1.18781 D6 2.96015 0.00000 -0.00002 0.00002 -0.00001 2.96015 D7 3.01334 0.00000 -0.00002 0.00002 -0.00001 3.01334 D8 0.91446 0.00000 -0.00004 0.00001 -0.00003 0.91443 D9 -1.22079 0.00000 -0.00003 0.00002 -0.00001 -1.22080 D10 -1.00139 0.00000 0.00001 -0.00001 0.00000 -1.00139 D11 -3.08528 0.00000 0.00001 0.00000 0.00001 -3.08527 D12 1.14489 0.00000 0.00001 0.00000 0.00001 1.14490 D13 0.93446 0.00000 0.00003 -0.00005 -0.00002 0.93444 D14 3.07290 0.00000 0.00003 -0.00006 -0.00002 3.07287 D15 -1.18701 0.00000 0.00003 -0.00006 -0.00003 -1.18704 D16 2.71316 0.00000 0.00006 0.00010 0.00015 2.71332 D17 -1.48135 0.00000 0.00006 0.00010 0.00016 -1.48118 D18 0.57163 0.00000 0.00006 0.00011 0.00016 0.57179 D19 1.93988 0.00000 0.00005 0.00001 0.00006 1.93994 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.301793D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045160 1.254504 0.791909 2 1 0 -0.119710 1.158230 -0.287554 3 6 0 1.369764 1.921345 1.091881 4 1 0 2.190081 1.285916 0.753265 5 1 0 1.473282 2.094697 2.164344 6 6 0 1.518547 3.230930 0.345608 7 8 0 2.189614 4.149595 0.631860 8 8 0 0.145242 -0.041727 1.345102 9 8 0 -1.061809 -0.721400 1.011288 10 1 0 -0.743287 -1.379272 0.384732 11 8 0 -0.960392 2.004670 1.380947 12 1 0 -1.807794 1.623094 1.143640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096216 0.000000 3 C 1.513022 2.168805 0.000000 4 H 2.145499 2.536679 1.091490 0.000000 5 H 2.151519 3.070243 1.091304 1.777378 0.000000 6 C 2.505256 2.716774 1.514619 2.097670 2.144964 7 O 3.606362 3.889288 2.418443 2.866251 2.661624 8 O 1.412889 2.043443 2.327494 2.508839 2.645592 9 O 2.275457 2.471345 3.592095 3.830232 3.960634 10 H 2.779248 2.698099 3.982351 3.980414 4.488726 11 O 1.385947 2.051121 2.349496 3.291818 2.558238 12 H 1.921721 2.261425 3.191945 4.031016 3.468387 6 7 8 9 10 6 C 0.000000 7 O 1.173123 0.000000 8 O 3.687172 4.717558 0.000000 9 O 4.766788 5.868757 1.424906 0.000000 10 H 5.135308 6.263494 1.871048 0.962717 0.000000 11 O 2.953096 3.883860 2.326253 2.752887 3.534210 12 H 3.779753 4.756511 2.574212 2.463872 3.274648 11 12 11 O 0.000000 12 H 0.959169 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 0.434311 0.080922 0.212776 2 1 0 0.504564 0.059464 1.306528 3 6 0 -0.830819 -0.591498 -0.273573 4 1 0 -0.802932 -1.655042 -0.029758 5 1 0 -0.930464 -0.476665 -1.354234 6 6 0 -2.060033 -0.035779 0.415106 7 8 0 -3.165194 -0.032552 0.021625 8 8 0 1.494248 -0.688333 -0.317352 9 8 0 2.700532 -0.122326 0.187499 10 1 0 3.002299 -0.816168 0.782767 11 8 0 0.440109 1.384514 -0.257821 12 1 0 1.208219 1.836122 0.097232 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3224156 1.2622663 1.1503678 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 302.1063259279 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 = 302.1020383855 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 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) = -418.096489001 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000001092 0.000000079 -0.000000114 2 1 -0.000000749 -0.000000228 0.000000424 3 6 0.000000528 -0.000000561 -0.000000186 4 1 0.000000267 0.000001065 -0.000000395 5 1 0.000000420 0.000000274 -0.000000880 6 6 -0.000002564 -0.000000932 -0.000002281 7 8 0.000000632 0.000002426 0.000001217 8 8 -0.000000623 -0.000000094 -0.000000436 9 8 0.000001598 -0.000000531 0.000000067 10 1 0.000000392 0.000000054 0.000000109 11 8 -0.000000940 -0.000001453 0.000001871 12 1 -0.000000055 -0.000000100 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002687 RMS 0.000000619 Search for a local minimum. Step number 10 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.64D-10 DEPred=-3.30D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.97D-04 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00535 0.00621 0.00850 0.01443 Eigenvalues --- 0.04660 0.05589 0.05869 0.07315 0.09932 Eigenvalues --- 0.11265 0.13920 0.16308 0.16552 0.20494 Eigenvalues --- 0.20852 0.21632 0.23362 0.26152 0.27995 Eigenvalues --- 0.32212 0.33936 0.34003 0.35079 0.39664 Eigenvalues --- 0.44403 0.47793 0.53574 0.53888 1.11550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.20171977D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.98650 0.02010 0.01325 -0.02531 0.00546 Iteration 1 RMS(Cart)= 0.00001564 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R7 2.86221 0.00000 0.00000 0.00001 0.00001 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93578 A4 1.83869 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91758 0.00000 0.00000 0.00001 0.00001 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94914 0.00000 0.00000 0.00000 0.00000 1.94914 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91510 0.00000 0.00000 -0.00001 0.00000 1.91510 A13 2.23071 0.00000 0.00000 -0.00001 0.00000 2.23071 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13710 0.00000 0.00001 -0.00002 0.00000 -1.13711 D2 3.04717 0.00000 0.00001 -0.00002 -0.00001 3.04716 D3 0.91195 0.00000 0.00001 -0.00002 0.00000 0.91194 D4 0.91109 0.00000 0.00001 -0.00002 0.00000 0.91109 D5 -1.18781 0.00000 0.00001 -0.00002 -0.00001 -1.18782 D6 2.96015 0.00000 0.00001 -0.00002 -0.00001 2.96014 D7 3.01334 0.00000 0.00001 -0.00002 -0.00001 3.01333 D8 0.91443 0.00000 0.00001 -0.00002 -0.00001 0.91442 D9 -1.22080 0.00000 0.00001 -0.00002 -0.00001 -1.22080 D10 -1.00139 0.00000 0.00001 0.00001 0.00001 -1.00138 D11 -3.08527 0.00000 0.00001 0.00001 0.00002 -3.08525 D12 1.14490 0.00000 0.00001 0.00001 0.00001 1.14492 D13 0.93444 0.00000 -0.00002 -0.00003 -0.00005 0.93438 D14 3.07287 0.00000 -0.00002 -0.00003 -0.00005 3.07282 D15 -1.18704 0.00000 -0.00002 -0.00003 -0.00005 -1.18710 D16 2.71332 0.00000 -0.00003 -0.00001 -0.00005 2.71327 D17 -1.48118 0.00000 -0.00004 0.00000 -0.00004 -1.48123 D18 0.57179 0.00000 -0.00004 -0.00001 -0.00004 0.57175 D19 1.93994 0.00000 0.00002 -0.00001 0.00001 1.93994 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.387798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045159 1.254502 0.791915 2 1 0 -0.119717 1.158229 -0.287546 3 6 0 1.369769 1.921339 1.091879 4 1 0 2.190086 1.285910 0.753264 5 1 0 1.473289 2.094699 2.164340 6 6 0 1.518550 3.230922 0.345598 7 8 0 2.189591 4.149601 0.631870 8 8 0 0.145239 -0.041730 1.345105 9 8 0 -1.061808 -0.721404 1.011281 10 1 0 -0.743278 -1.379280 0.384732 11 8 0 -0.960386 2.004669 1.380962 12 1 0 -1.807795 1.623128 1.143622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096216 0.000000 3 C 1.513023 2.168806 0.000000 4 H 2.145504 2.536687 1.091489 0.000000 5 H 2.151520 3.070244 1.091304 1.777378 0.000000 6 C 2.505258 2.716772 1.514622 2.097670 2.144965 7 O 3.606355 3.889285 2.418443 2.866263 2.661611 8 O 1.412888 2.043442 2.327496 2.508845 2.645599 9 O 2.275456 2.471337 3.592096 3.830234 3.960644 10 H 2.779251 2.698098 3.982349 3.980411 4.488731 11 O 1.385947 2.051122 2.349497 3.291822 2.558234 12 H 1.921724 2.261411 3.191946 4.031023 3.468394 6 7 8 9 10 6 C 0.000000 7 O 1.173123 0.000000 8 O 3.687173 4.717556 0.000000 9 O 4.766787 5.868751 1.424906 0.000000 10 H 5.135305 6.263491 1.871047 0.962717 0.000000 11 O 2.953100 3.883842 2.326250 2.752894 3.534221 12 H 3.779738 4.756474 2.574235 2.463908 3.274685 11 12 11 O 0.000000 12 H 0.959169 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 0.434311 0.080921 0.212772 2 1 0 0.504568 0.059462 1.306524 3 6 0 -0.830817 -0.591507 -0.273573 4 1 0 -0.802927 -1.655053 -0.029767 5 1 0 -0.930472 -0.476666 -1.354232 6 6 0 -2.060032 -0.035799 0.415119 7 8 0 -3.165187 -0.032540 0.021622 8 8 0 1.494252 -0.688325 -0.317358 9 8 0 2.700532 -0.122322 0.187505 10 1 0 3.002300 -0.816174 0.782761 11 8 0 0.440100 1.384513 -0.257825 12 1 0 1.208181 1.836143 0.097262 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223818 1.2622679 1.1503697 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 302.1062846912 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 = 302.1019971422 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = -418.096489001 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 0.000001213 0.000000140 -0.000000566 2 1 -0.000000724 -0.000000010 0.000000564 3 6 0.000000557 0.000000439 -0.000001051 4 1 -0.000000027 0.000000342 -0.000000434 5 1 0.000000471 0.000000261 -0.000000737 6 6 -0.000003552 -0.000000105 0.000000280 7 8 0.000000937 0.000001367 -0.000000142 8 8 -0.000000107 -0.000000957 -0.000000567 9 8 0.000001321 -0.000000613 0.000000245 10 1 0.000000474 0.000000156 0.000000170 11 8 -0.000000780 -0.000000408 0.000001438 12 1 0.000000216 -0.000000612 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001706 RMS 0.000000427 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= 1.29D-10 DEPred=-6.39D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.27D-04 DXMaxT set to 1.92D-01 ITU= -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00203 0.00346 0.00709 0.01105 0.01492 Eigenvalues --- 0.04543 0.05831 0.05878 0.07430 0.10300 Eigenvalues --- 0.10871 0.14670 0.16423 0.17033 0.19997 Eigenvalues --- 0.20834 0.21645 0.22582 0.25537 0.29481 Eigenvalues --- 0.32038 0.33952 0.34052 0.35256 0.40263 Eigenvalues --- 0.45020 0.48273 0.53640 0.55702 1.12036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.64207116D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.87779 0.63304 -0.60896 0.09892 -0.00079 Iteration 1 RMS(Cart)= 0.00003143 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00001 0.00000 0.00001 2.86223 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89191 A3 1.93578 0.00000 0.00000 0.00000 0.00000 1.93578 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00001 1.91760 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94914 0.00000 0.00000 0.00000 0.00000 1.94914 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91510 0.00000 -0.00001 0.00000 -0.00001 1.91509 A13 2.23071 0.00000 0.00000 -0.00001 -0.00001 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -1.13711 0.00000 -0.00001 -0.00002 -0.00002 -1.13713 D2 3.04716 0.00000 -0.00001 -0.00002 -0.00003 3.04713 D3 0.91194 0.00000 0.00000 -0.00001 -0.00002 0.91193 D4 0.91109 0.00000 0.00000 -0.00002 -0.00002 0.91106 D5 -1.18782 0.00000 -0.00001 -0.00002 -0.00003 -1.18786 D6 2.96014 0.00000 0.00000 -0.00002 -0.00002 2.96012 D7 3.01333 0.00000 -0.00001 -0.00002 -0.00002 3.01331 D8 0.91442 0.00000 -0.00001 -0.00002 -0.00003 0.91439 D9 -1.22080 0.00000 -0.00001 -0.00001 -0.00002 -1.22082 D10 -1.00138 0.00000 -0.00001 0.00001 0.00001 -1.00137 D11 -3.08525 0.00000 -0.00001 0.00001 0.00001 -3.08525 D12 1.14492 0.00000 -0.00001 0.00001 0.00000 1.14492 D13 0.93438 0.00000 0.00001 -0.00004 -0.00003 0.93435 D14 3.07282 0.00000 0.00001 -0.00004 -0.00003 3.07279 D15 -1.18710 0.00000 0.00000 -0.00004 -0.00003 -1.18713 D16 2.71327 0.00000 0.00009 0.00002 0.00011 2.71338 D17 -1.48123 0.00000 0.00009 0.00003 0.00012 -1.48110 D18 0.57175 0.00000 0.00009 0.00002 0.00012 0.57186 D19 1.93994 0.00000 0.00002 -0.00002 0.00000 1.93994 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.113258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045150 1.254502 0.791927 2 1 0 -0.119733 1.158241 -0.287535 3 6 0 1.369757 1.921346 1.091888 4 1 0 2.190082 1.285924 0.753284 5 1 0 1.473272 2.094724 2.164347 6 6 0 1.518535 3.230932 0.345600 7 8 0 2.189654 4.149569 0.631825 8 8 0 0.145242 -0.041735 1.345098 9 8 0 -1.061798 -0.721418 1.011267 10 1 0 -0.743261 -1.379280 0.384707 11 8 0 -0.960398 2.004653 1.380988 12 1 0 -1.807807 1.623127 1.143625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096217 0.000000 3 C 1.513024 2.168806 0.000000 4 H 2.145510 2.536701 1.091489 0.000000 5 H 2.151521 3.070243 1.091303 1.777378 0.000000 6 C 2.505263 2.716768 1.514627 2.097674 2.144961 7 O 3.606375 3.889284 2.418443 2.866220 2.661619 8 O 1.412887 2.043440 2.327497 2.508843 2.645617 9 O 2.275457 2.471335 3.592097 3.830235 3.960660 10 H 2.779250 2.698095 3.982347 3.980410 4.488746 11 O 1.385946 2.051122 2.349498 3.291825 2.558225 12 H 1.921725 2.261401 3.191946 4.031028 3.468394 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687178 4.717564 0.000000 9 O 4.766792 5.868767 1.424906 0.000000 10 H 5.135300 6.263484 1.871047 0.962718 0.000000 11 O 2.953116 3.883907 2.326249 2.752897 3.534223 12 H 3.779740 4.756526 2.574249 2.463928 3.274700 11 12 11 O 0.000000 12 H 0.959169 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 0.434314 0.080931 0.212762 2 1 0 0.504561 0.059468 1.306515 3 6 0 -0.830822 -0.591474 -0.273595 4 1 0 -0.802950 -1.655026 -0.029817 5 1 0 -0.930484 -0.476602 -1.354250 6 6 0 -2.060036 -0.035762 0.415109 7 8 0 -3.165203 -0.032582 0.021646 8 8 0 1.494247 -0.688330 -0.317360 9 8 0 2.700532 -0.122356 0.187522 10 1 0 3.002278 -0.816218 0.782779 11 8 0 0.440131 1.384525 -0.257830 12 1 0 1.208200 1.836150 0.097289 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223141 1.2622604 1.1503633 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 302.1059183454 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 = 302.1016308000 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 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) = -418.096489001 A.U. after 5 cycles NFock= 5 Conv=0.76D-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 0.000001627 -0.000000297 -0.000001253 2 1 -0.000000687 0.000000157 0.000000813 3 6 -0.000001264 0.000002962 -0.000001228 4 1 -0.000000220 0.000000480 -0.000000602 5 1 0.000000454 -0.000000341 -0.000000478 6 6 -0.000000156 -0.000002881 -0.000000388 7 8 -0.000001087 0.000002094 0.000000547 8 8 0.000000270 -0.000001303 0.000000035 9 8 0.000001541 -0.000000435 -0.000000137 10 1 0.000000272 0.000000098 0.000000299 11 8 -0.000000938 0.000000118 0.000001442 12 1 0.000000187 -0.000000652 0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002962 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001845 RMS 0.000000515 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= -1.92D-11 DEPred=-8.11D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 2.23D-04 DXMaxT set to 1.92D-01 ITU= 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00266 0.00346 0.00709 0.01212 0.01478 Eigenvalues --- 0.04632 0.05601 0.05896 0.07491 0.10130 Eigenvalues --- 0.11132 0.14349 0.15976 0.16528 0.18655 Eigenvalues --- 0.21025 0.22183 0.23150 0.24959 0.29935 Eigenvalues --- 0.32209 0.33971 0.34117 0.34901 0.40326 Eigenvalues --- 0.45236 0.48123 0.53529 0.55385 1.02709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.69202 0.44385 -0.31364 0.15011 0.02766 Iteration 1 RMS(Cart)= 0.00001430 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86223 0.00000 -0.00001 0.00000 -0.00001 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A3 1.93578 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91760 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94914 0.00000 0.00000 0.00000 0.00000 1.94914 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00001 0.00000 0.00001 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89708 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13713 0.00000 0.00001 -0.00001 -0.00001 -1.13714 D2 3.04713 0.00000 0.00001 -0.00001 0.00000 3.04713 D3 0.91193 0.00000 0.00001 -0.00001 -0.00001 0.91192 D4 0.91106 0.00000 0.00001 -0.00001 -0.00001 0.91106 D5 -1.18786 0.00000 0.00001 -0.00001 0.00000 -1.18785 D6 2.96012 0.00000 0.00001 -0.00001 0.00000 2.96012 D7 3.01331 0.00000 0.00001 -0.00001 -0.00001 3.01330 D8 0.91439 0.00000 0.00001 -0.00001 0.00000 0.91439 D9 -1.22082 0.00000 0.00001 -0.00001 -0.00001 -1.22083 D10 -1.00137 0.00000 0.00000 -0.00001 -0.00001 -1.00138 D11 -3.08525 0.00000 0.00000 -0.00001 -0.00001 -3.08526 D12 1.14492 0.00000 0.00000 -0.00001 -0.00001 1.14491 D13 0.93435 0.00000 0.00001 -0.00001 0.00000 0.93435 D14 3.07279 0.00000 0.00001 -0.00001 0.00000 3.07279 D15 -1.18713 0.00000 0.00001 -0.00001 0.00000 -1.18712 D16 2.71338 0.00000 -0.00007 0.00000 -0.00006 2.71332 D17 -1.48110 0.00000 -0.00007 0.00000 -0.00007 -1.48117 D18 0.57186 0.00000 -0.00007 0.00000 -0.00007 0.57180 D19 1.93994 0.00000 -0.00001 0.00001 0.00000 1.93994 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.474540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045156 1.254501 0.791922 2 1 0 -0.119729 1.158239 -0.287539 3 6 0 1.369762 1.921345 1.091884 4 1 0 2.190085 1.285915 0.753286 5 1 0 1.473276 2.094721 2.164343 6 6 0 1.518547 3.230922 0.345592 7 8 0 2.189623 4.149584 0.631843 8 8 0 0.145245 -0.041737 1.345095 9 8 0 -1.061801 -0.721412 1.011275 10 1 0 -0.743276 -1.379277 0.384713 11 8 0 -0.960392 2.004655 1.380984 12 1 0 -1.807800 1.623126 1.143623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096216 0.000000 3 C 1.513023 2.168807 0.000000 4 H 2.145506 2.536702 1.091489 0.000000 5 H 2.151520 3.070243 1.091303 1.777376 0.000000 6 C 2.505260 2.716766 1.514623 2.097672 2.144961 7 O 3.606364 3.889282 2.418441 2.866243 2.661610 8 O 1.412888 2.043440 2.327498 2.508838 2.645617 9 O 2.275457 2.471337 3.592097 3.830232 3.960655 10 H 2.779250 2.698096 3.982351 3.980414 4.488746 11 O 1.385948 2.051122 2.349497 3.291822 2.558223 12 H 1.921725 2.261399 3.191945 4.031024 3.468391 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687175 4.717561 0.000000 9 O 4.766789 5.868758 1.424905 0.000000 10 H 5.135300 6.263486 1.871046 0.962717 0.000000 11 O 2.953118 3.883880 2.326250 2.752890 3.534216 12 H 3.779742 4.756500 2.574247 2.463917 3.274687 11 12 11 O 0.000000 12 H 0.959169 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 0.434312 0.080925 0.212766 2 1 0 0.504562 0.059466 1.306518 3 6 0 -0.830822 -0.591485 -0.273589 4 1 0 -0.802937 -1.655038 -0.029813 5 1 0 -0.930483 -0.476615 -1.354244 6 6 0 -2.060034 -0.035787 0.415118 7 8 0 -3.165196 -0.032559 0.021635 8 8 0 1.494249 -0.688331 -0.317356 9 8 0 2.700531 -0.122340 0.187513 10 1 0 3.002287 -0.816193 0.782774 11 8 0 0.440121 1.384520 -0.257829 12 1 0 1.208191 1.836147 0.097287 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223395 1.2622639 1.1503664 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 302.1060887301 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 = 302.1018011857 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 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) = -418.096489001 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 0.000000225 -0.000000108 0.000000045 2 1 -0.000000520 0.000000171 0.000000133 3 6 0.000000109 0.000000362 -0.000001377 4 1 0.000000117 0.000000177 -0.000000748 5 1 0.000000428 0.000000175 -0.000000200 6 6 -0.000002210 0.000001660 0.000001424 7 8 -0.000000176 -0.000000232 -0.000001142 8 8 0.000000659 -0.000000295 0.000000039 9 8 0.000000862 -0.000000568 -0.000000045 10 1 0.000000584 -0.000000199 -0.000000059 11 8 -0.000000166 -0.000000514 0.000000924 12 1 0.000000090 -0.000000630 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001129 RMS 0.000000311 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= 4.25D-11 DEPred=-6.47D-11 R=-6.57D-01 Trust test=-6.57D-01 RLast= 1.15D-04 DXMaxT set to 9.60D-02 ITU= -1 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00046 0.00284 0.00740 0.01374 0.02124 Eigenvalues --- 0.03999 0.04938 0.05876 0.07628 0.09104 Eigenvalues --- 0.11074 0.13901 0.16003 0.16714 0.19833 Eigenvalues --- 0.21210 0.21653 0.22048 0.25350 0.27146 Eigenvalues --- 0.32652 0.33785 0.34053 0.35029 0.39510 Eigenvalues --- 0.44556 0.46303 0.53093 0.53892 1.08714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.78198360D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.63916 0.76189 -0.32374 -0.32383 0.24651 Iteration 1 RMS(Cart)= 0.00001425 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94914 0.00000 0.00000 0.00000 0.00000 1.94915 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13714 0.00000 -0.00001 -0.00001 -0.00002 -1.13716 D2 3.04713 0.00000 -0.00001 -0.00001 -0.00002 3.04712 D3 0.91192 0.00000 0.00000 -0.00001 -0.00002 0.91190 D4 0.91106 0.00000 -0.00001 -0.00001 -0.00002 0.91104 D5 -1.18785 0.00000 -0.00001 -0.00001 -0.00002 -1.18787 D6 2.96012 0.00000 0.00000 -0.00001 -0.00002 2.96010 D7 3.01330 0.00000 -0.00001 -0.00001 -0.00002 3.01328 D8 0.91439 0.00000 -0.00001 -0.00001 -0.00002 0.91437 D9 -1.22083 0.00000 0.00000 -0.00001 -0.00002 -1.22084 D10 -1.00138 0.00000 0.00001 0.00000 0.00001 -1.00137 D11 -3.08526 0.00000 0.00001 0.00000 0.00001 -3.08525 D12 1.14491 0.00000 0.00000 0.00000 0.00001 1.14492 D13 0.93435 0.00000 -0.00001 -0.00001 -0.00002 0.93433 D14 3.07279 0.00000 -0.00001 -0.00001 -0.00002 3.07276 D15 -1.18712 0.00000 -0.00001 -0.00001 -0.00002 -1.18715 D16 2.71332 0.00000 0.00003 0.00001 0.00003 2.71335 D17 -1.48117 0.00000 0.00003 0.00000 0.00003 -1.48114 D18 0.57180 0.00000 0.00003 0.00000 0.00003 0.57183 D19 1.93994 0.00000 -0.00001 0.00002 0.00001 1.93995 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.009886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045152 1.254503 0.791927 2 1 0 -0.119739 1.158248 -0.287532 3 6 0 1.369757 1.921349 1.091888 4 1 0 2.190081 1.285917 0.753299 5 1 0 1.473269 2.094734 2.164346 6 6 0 1.518546 3.230922 0.345589 7 8 0 2.189645 4.149572 0.631824 8 8 0 0.145247 -0.041740 1.345091 9 8 0 -1.061794 -0.721418 1.011264 10 1 0 -0.743265 -1.379281 0.384703 11 8 0 -0.960397 2.004648 1.381000 12 1 0 -1.807806 1.623131 1.143624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096215 0.000000 3 C 1.513023 2.168807 0.000000 4 H 2.145506 2.536710 1.091489 0.000000 5 H 2.151519 3.070242 1.091303 1.777374 0.000000 6 C 2.505262 2.716762 1.514622 2.097673 2.144959 7 O 3.606370 3.889279 2.418440 2.866230 2.661612 8 O 1.412888 2.043440 2.327500 2.508831 2.645626 9 O 2.275456 2.471332 3.592097 3.830226 3.960663 10 H 2.779253 2.698098 3.982352 3.980409 4.488755 11 O 1.385949 2.051122 2.349498 3.291822 2.558217 12 H 1.921726 2.261392 3.191945 4.031025 3.468390 6 7 8 9 10 6 C 0.000000 7 O 1.173125 0.000000 8 O 3.687176 4.717563 0.000000 9 O 4.766788 5.868762 1.424904 0.000000 10 H 5.135298 6.263484 1.871046 0.962717 0.000000 11 O 2.953130 3.883906 2.326251 2.752893 3.534223 12 H 3.779744 4.756517 2.574257 2.463932 3.274704 11 12 11 O 0.000000 12 H 0.959169 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 0.434312 0.080930 0.212761 2 1 0 0.504559 0.059468 1.306512 3 6 0 -0.830824 -0.591469 -0.273601 4 1 0 -0.802941 -1.655026 -0.029845 5 1 0 -0.930490 -0.476581 -1.354253 6 6 0 -2.060035 -0.035781 0.415117 7 8 0 -3.165201 -0.032574 0.021646 8 8 0 1.494247 -0.688332 -0.317359 9 8 0 2.700529 -0.122355 0.187524 10 1 0 3.002280 -0.816217 0.782776 11 8 0 0.440134 1.384527 -0.257831 12 1 0 1.208194 1.836153 0.097306 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3222898 1.2622615 1.1503644 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 302.1059378923 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 = 302.1016503512 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 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) = -418.096489000 A.U. after 3 cycles NFock= 3 Conv=0.88D-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 -0.000000448 -0.000000108 0.000000253 2 1 -0.000000433 0.000000190 0.000000033 3 6 -0.000000183 0.000000372 -0.000000669 4 1 -0.000000048 0.000000496 -0.000000943 5 1 0.000000309 0.000000040 -0.000000297 6 6 0.000000174 0.000000737 0.000000360 7 8 -0.000002016 0.000000244 -0.000000386 8 8 0.000001255 0.000000051 -0.000000146 9 8 0.000000221 -0.000000379 0.000000382 10 1 0.000000712 -0.000000388 -0.000000240 11 8 0.000000395 -0.000000455 0.000000475 12 1 0.000000062 -0.000000800 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000927 RMS 0.000000249 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= 6.61D-11 DEPred=-6.01D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00161 0.00390 0.00721 0.01682 0.02955 Eigenvalues --- 0.04728 0.04961 0.05922 0.07924 0.09693 Eigenvalues --- 0.10233 0.13723 0.16158 0.16711 0.17965 Eigenvalues --- 0.21116 0.22065 0.22652 0.25968 0.26954 Eigenvalues --- 0.31262 0.33933 0.34045 0.35038 0.38483 Eigenvalues --- 0.44952 0.46465 0.52487 0.53627 1.03894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.93609144D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51471 0.30084 0.10072 0.01023 0.07350 Iteration 1 RMS(Cart)= 0.00001255 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94915 0.00000 0.00000 0.00000 0.00000 1.94914 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13716 0.00000 0.00001 0.00000 0.00002 -1.13714 D2 3.04712 0.00000 0.00001 0.00001 0.00002 3.04713 D3 0.91190 0.00000 0.00001 0.00001 0.00002 0.91192 D4 0.91104 0.00000 0.00001 0.00000 0.00002 0.91106 D5 -1.18787 0.00000 0.00001 0.00001 0.00002 -1.18785 D6 2.96010 0.00000 0.00001 0.00001 0.00002 2.96012 D7 3.01328 0.00000 0.00001 0.00000 0.00002 3.01330 D8 0.91437 0.00000 0.00001 0.00001 0.00002 0.91439 D9 -1.22084 0.00000 0.00001 0.00001 0.00002 -1.22083 D10 -1.00137 0.00000 0.00000 0.00000 0.00000 -1.00138 D11 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08526 D12 1.14492 0.00000 0.00000 0.00000 0.00000 1.14492 D13 0.93433 0.00000 0.00002 -0.00002 0.00000 0.93433 D14 3.07276 0.00000 0.00002 -0.00002 0.00000 3.07277 D15 -1.18715 0.00000 0.00002 -0.00002 0.00000 -1.18715 D16 2.71335 0.00000 -0.00001 0.00000 -0.00001 2.71334 D17 -1.48114 0.00000 -0.00001 0.00000 -0.00001 -1.48115 D18 0.57183 0.00000 -0.00001 0.00000 -0.00001 0.57182 D19 1.93995 0.00000 0.00000 0.00001 0.00001 1.93996 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.584592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045155 1.254502 0.791923 2 1 0 -0.119735 1.158243 -0.287537 3 6 0 1.369760 1.921346 1.091884 4 1 0 2.190082 1.285916 0.753283 5 1 0 1.473276 2.094719 2.164343 6 6 0 1.518542 3.230926 0.345598 7 8 0 2.189630 4.149580 0.631840 8 8 0 0.145247 -0.041738 1.345093 9 8 0 -1.061798 -0.721414 1.011270 10 1 0 -0.743268 -1.379287 0.384720 11 8 0 -0.960392 2.004654 1.380990 12 1 0 -1.807802 1.623139 1.143614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096215 0.000000 3 C 1.513022 2.168807 0.000000 4 H 2.145505 2.536702 1.091489 0.000000 5 H 2.151519 3.070242 1.091303 1.777375 0.000000 6 C 2.505260 2.716767 1.514622 2.097674 2.144959 7 O 3.606367 3.889283 2.418441 2.866238 2.661613 8 O 1.412888 2.043441 2.327498 2.508835 2.645615 9 O 2.275456 2.471334 3.592096 3.830229 3.960654 10 H 2.779257 2.698107 3.982355 3.980413 4.488747 11 O 1.385948 2.051121 2.349496 3.291821 2.558221 12 H 1.921726 2.261392 3.191944 4.031024 3.468393 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687175 4.717561 0.000000 9 O 4.766787 5.868759 1.424905 0.000000 10 H 5.135307 6.263492 1.871046 0.962717 0.000000 11 O 2.953116 3.883887 2.326251 2.752893 3.534226 12 H 3.779732 4.756499 2.574259 2.463933 3.274708 11 12 11 O 0.000000 12 H 0.959169 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 0.434313 0.080927 0.212765 2 1 0 0.504563 0.059470 1.306517 3 6 0 -0.830821 -0.591481 -0.273589 4 1 0 -0.802937 -1.655034 -0.029814 5 1 0 -0.930482 -0.476612 -1.354245 6 6 0 -2.060034 -0.035780 0.415114 7 8 0 -3.165197 -0.032567 0.021639 8 8 0 1.494249 -0.688332 -0.317356 9 8 0 2.700530 -0.122344 0.187516 10 1 0 3.002293 -0.816205 0.782764 11 8 0 0.440123 1.384522 -0.257831 12 1 0 1.208181 1.836155 0.097300 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223267 1.2622636 1.1503659 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 302.1060592092 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 = 302.1017716665 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 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) = -418.096489001 A.U. after 3 cycles NFock= 3 Conv=0.39D-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 -0.000000102 0.000000042 0.000000300 2 1 -0.000000449 0.000000065 0.000000096 3 6 0.000000056 0.000000308 -0.000000470 4 1 0.000000067 0.000000716 -0.000000802 5 1 0.000000328 0.000000070 -0.000000296 6 6 -0.000000870 0.000000250 -0.000000296 7 8 -0.000000844 0.000000760 -0.000000194 8 8 0.000000473 0.000000012 -0.000000239 9 8 0.000000717 -0.000000614 0.000000162 10 1 0.000000658 -0.000000161 -0.000000169 11 8 -0.000000053 -0.000000694 0.000000780 12 1 0.000000018 -0.000000754 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001128 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000107 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= -7.44D-11 DEPred=-1.58D-11 R= 4.69D+00 Trust test= 4.69D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00345 0.00501 0.00833 0.01976 0.03138 Eigenvalues --- 0.04906 0.05343 0.06327 0.08330 0.10232 Eigenvalues --- 0.10818 0.15352 0.16451 0.17069 0.18028 Eigenvalues --- 0.21263 0.22121 0.22587 0.25757 0.27140 Eigenvalues --- 0.31974 0.34006 0.34011 0.34992 0.39766 Eigenvalues --- 0.44636 0.47410 0.53712 0.54428 1.05511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.42445 0.35140 0.12499 0.04294 0.05622 Iteration 1 RMS(Cart)= 0.00000608 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89191 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94914 0.00000 0.00000 0.00000 0.00000 1.94915 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13714 0.00000 0.00000 0.00000 -0.00001 -1.13715 D2 3.04713 0.00000 0.00000 0.00000 -0.00001 3.04713 D3 0.91192 0.00000 0.00000 0.00000 0.00000 0.91191 D4 0.91106 0.00000 0.00000 0.00000 -0.00001 0.91105 D5 -1.18785 0.00000 0.00000 0.00000 -0.00001 -1.18786 D6 2.96012 0.00000 -0.00001 0.00000 -0.00001 2.96011 D7 3.01330 0.00000 0.00000 0.00000 -0.00001 3.01329 D8 0.91439 0.00000 0.00000 0.00000 -0.00001 0.91438 D9 -1.22083 0.00000 -0.00001 0.00000 -0.00001 -1.22083 D10 -1.00138 0.00000 0.00000 0.00000 0.00000 -1.00138 D11 -3.08526 0.00000 0.00000 0.00000 0.00000 -3.08526 D12 1.14492 0.00000 0.00000 0.00000 0.00000 1.14491 D13 0.93433 0.00000 0.00001 0.00000 0.00001 0.93434 D14 3.07277 0.00000 0.00001 0.00000 0.00001 3.07278 D15 -1.18715 0.00000 0.00001 0.00000 0.00001 -1.18714 D16 2.71334 0.00000 0.00000 0.00000 0.00000 2.71334 D17 -1.48115 0.00000 0.00000 0.00000 0.00000 -1.48115 D18 0.57182 0.00000 0.00000 0.00000 0.00000 0.57182 D19 1.93996 0.00000 -0.00001 -0.00001 -0.00001 1.93994 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.214754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045155 1.254502 0.791924 2 1 0 -0.119734 1.158243 -0.287537 3 6 0 1.369760 1.921347 1.091885 4 1 0 2.190083 1.285916 0.753290 5 1 0 1.473272 2.094725 2.164344 6 6 0 1.518545 3.230923 0.345594 7 8 0 2.189634 4.149578 0.631834 8 8 0 0.145247 -0.041738 1.345094 9 8 0 -1.061797 -0.721415 1.011271 10 1 0 -0.743270 -1.379279 0.384710 11 8 0 -0.960394 2.004652 1.380990 12 1 0 -1.807803 1.623130 1.143622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096215 0.000000 3 C 1.513023 2.168807 0.000000 4 H 2.145506 2.536705 1.091489 0.000000 5 H 2.151519 3.070242 1.091303 1.777375 0.000000 6 C 2.505261 2.716766 1.514622 2.097674 2.144959 7 O 3.606367 3.889281 2.418440 2.866237 2.661613 8 O 1.412888 2.043441 2.327498 2.508834 2.645618 9 O 2.275456 2.471335 3.592096 3.830229 3.960656 10 H 2.779251 2.698097 3.982351 3.980411 4.488748 11 O 1.385948 2.051122 2.349497 3.291822 2.558219 12 H 1.921725 2.261396 3.191945 4.031024 3.468390 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687175 4.717561 0.000000 9 O 4.766788 5.868760 1.424905 0.000000 10 H 5.135300 6.263486 1.871046 0.962717 0.000000 11 O 2.953121 3.883892 2.326251 2.752892 3.534220 12 H 3.779740 4.756507 2.574253 2.463926 3.274697 11 12 11 O 0.000000 12 H 0.959169 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 0.434312 0.080928 0.212764 2 1 0 0.504561 0.059468 1.306516 3 6 0 -0.830822 -0.591478 -0.273593 4 1 0 -0.802938 -1.655032 -0.029825 5 1 0 -0.930484 -0.476602 -1.354247 6 6 0 -2.060034 -0.035782 0.415115 7 8 0 -3.165198 -0.032568 0.021640 8 8 0 1.494248 -0.688332 -0.317357 9 8 0 2.700530 -0.122347 0.187517 10 1 0 3.002285 -0.816204 0.782775 11 8 0 0.440126 1.384523 -0.257830 12 1 0 1.208191 1.836151 0.097295 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223213 1.2622630 1.1503656 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 302.1060463962 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 = 302.1017588531 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.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) = -418.096489001 A.U. after 2 cycles NFock= 2 Conv=0.75D-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 -0.000000007 0.000000091 0.000000274 2 1 -0.000000499 0.000000082 0.000000129 3 6 -0.000000029 0.000000377 -0.000000502 4 1 0.000000026 0.000000566 -0.000000933 5 1 0.000000401 0.000000035 -0.000000246 6 6 -0.000000810 0.000000494 -0.000000120 7 8 -0.000001034 0.000000666 -0.000000229 8 8 0.000000606 -0.000000267 -0.000000370 9 8 0.000000474 -0.000000529 0.000000218 10 1 0.000000777 -0.000000229 -0.000000034 11 8 0.000000052 -0.000000599 0.000000830 12 1 0.000000043 -0.000000685 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001034 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000084 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 16 DE= -5.29D-12 DEPred=-4.21D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00299 0.00489 0.00767 0.01917 0.02899 Eigenvalues --- 0.04816 0.05545 0.06131 0.08367 0.10372 Eigenvalues --- 0.11115 0.15554 0.15994 0.17155 0.19429 Eigenvalues --- 0.21201 0.22052 0.22653 0.26303 0.28350 Eigenvalues --- 0.31972 0.34026 0.34180 0.35068 0.41865 Eigenvalues --- 0.45777 0.47576 0.53888 0.54543 1.07170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.31136 0.40438 0.18712 0.08432 0.01282 Iteration 1 RMS(Cart)= 0.00000221 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94915 0.00000 0.00000 0.00000 0.00000 1.94915 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13715 0.00000 0.00000 0.00000 0.00000 -1.13715 D2 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D3 0.91191 0.00000 0.00000 0.00000 0.00000 0.91191 D4 0.91105 0.00000 0.00000 0.00000 0.00000 0.91105 D5 -1.18786 0.00000 0.00000 0.00000 0.00000 -1.18786 D6 2.96011 0.00000 0.00000 0.00000 0.00000 2.96011 D7 3.01329 0.00000 0.00000 0.00000 0.00000 3.01329 D8 0.91438 0.00000 0.00000 0.00000 0.00000 0.91438 D9 -1.22083 0.00000 0.00000 0.00000 0.00000 -1.22083 D10 -1.00138 0.00000 0.00000 0.00000 0.00000 -1.00138 D11 -3.08526 0.00000 0.00000 0.00000 0.00000 -3.08525 D12 1.14491 0.00000 0.00000 0.00000 0.00000 1.14492 D13 0.93434 0.00000 -0.00001 0.00000 -0.00001 0.93433 D14 3.07278 0.00000 -0.00001 0.00000 -0.00001 3.07277 D15 -1.18714 0.00000 -0.00001 0.00000 -0.00001 -1.18714 D16 2.71334 0.00000 0.00000 0.00000 0.00000 2.71334 D17 -1.48115 0.00000 0.00000 0.00000 0.00000 -1.48115 D18 0.57182 0.00000 0.00000 0.00000 0.00000 0.57182 D19 1.93994 0.00000 0.00001 0.00000 0.00001 1.93995 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.869415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045154 1.254502 0.791924 2 1 0 -0.119735 1.158243 -0.287536 3 6 0 1.369760 1.921346 1.091885 4 1 0 2.190082 1.285916 0.753289 5 1 0 1.473273 2.094723 2.164344 6 6 0 1.518544 3.230924 0.345594 7 8 0 2.189634 4.149578 0.631835 8 8 0 0.145246 -0.041738 1.345093 9 8 0 -1.061797 -0.721415 1.011269 10 1 0 -0.743267 -1.379283 0.384713 11 8 0 -0.960393 2.004653 1.380992 12 1 0 -1.807803 1.623134 1.143620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096215 0.000000 3 C 1.513023 2.168807 0.000000 4 H 2.145506 2.536705 1.091489 0.000000 5 H 2.151519 3.070242 1.091303 1.777375 0.000000 6 C 2.505261 2.716766 1.514622 2.097674 2.144959 7 O 3.606367 3.889281 2.418441 2.866237 2.661613 8 O 1.412888 2.043440 2.327498 2.508835 2.645618 9 O 2.275457 2.471334 3.592097 3.830229 3.960657 10 H 2.779254 2.698101 3.982352 3.980411 4.488748 11 O 1.385948 2.051122 2.349497 3.291822 2.558219 12 H 1.921726 2.261394 3.191945 4.031025 3.468391 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687175 4.717562 0.000000 9 O 4.766788 5.868760 1.424905 0.000000 10 H 5.135302 6.263488 1.871046 0.962717 0.000000 11 O 2.953120 3.883891 2.326251 2.752894 3.534223 12 H 3.779737 4.756505 2.574256 2.463930 3.274704 11 12 11 O 0.000000 12 H 0.959169 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 0.434312 0.080928 0.212764 2 1 0 0.504561 0.059469 1.306516 3 6 0 -0.830822 -0.591478 -0.273593 4 1 0 -0.802938 -1.655033 -0.029824 5 1 0 -0.930484 -0.476602 -1.354247 6 6 0 -2.060034 -0.035782 0.415115 7 8 0 -3.165198 -0.032568 0.021641 8 8 0 1.494248 -0.688331 -0.317357 9 8 0 2.700530 -0.122347 0.187518 10 1 0 3.002286 -0.816208 0.782770 11 8 0 0.440126 1.384523 -0.257831 12 1 0 1.208187 1.836153 0.097299 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223171 1.2622629 1.1503655 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 302.1060247206 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 = 302.1017371777 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.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) = -418.096489001 A.U. after 2 cycles NFock= 2 Conv=0.60D-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 -0.000000049 -0.000000069 0.000000139 2 1 -0.000000485 0.000000104 0.000000173 3 6 -0.000000066 0.000000354 -0.000000376 4 1 -0.000000027 0.000000623 -0.000000884 5 1 0.000000370 0.000000050 -0.000000305 6 6 -0.000000754 0.000000399 -0.000000218 7 8 -0.000001037 0.000000700 -0.000000176 8 8 0.000000670 -0.000000152 -0.000000314 9 8 0.000000707 -0.000000529 0.000000343 10 1 0.000000592 -0.000000162 -0.000000196 11 8 0.000000046 -0.000000525 0.000000672 12 1 0.000000033 -0.000000791 0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001140 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 Search for a local minimum. Step number 17 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 17 DE= 1.43D-11 DEPred=-1.87D-12 R=-7.63D+00 Trust test=-7.63D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00417 0.00479 0.00906 0.01882 0.02803 Eigenvalues --- 0.04462 0.05615 0.06352 0.08516 0.10459 Eigenvalues --- 0.11343 0.15449 0.16015 0.17046 0.19145 Eigenvalues --- 0.21339 0.22205 0.22941 0.26145 0.27655 Eigenvalues --- 0.32743 0.34036 0.34190 0.34772 0.41141 Eigenvalues --- 0.45267 0.47551 0.54050 0.54866 1.06241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.25837 0.39130 0.21847 0.07191 0.05994 Iteration 1 RMS(Cart)= 0.00000102 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94915 0.00000 0.00000 0.00000 0.00000 1.94915 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89707 D1 -1.13715 0.00000 0.00000 0.00000 0.00000 -1.13715 D2 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D3 0.91191 0.00000 0.00000 0.00000 0.00000 0.91191 D4 0.91105 0.00000 0.00000 0.00000 0.00000 0.91105 D5 -1.18786 0.00000 0.00000 0.00000 0.00000 -1.18786 D6 2.96011 0.00000 0.00000 0.00000 0.00000 2.96011 D7 3.01329 0.00000 0.00000 0.00000 0.00000 3.01329 D8 0.91438 0.00000 0.00000 0.00000 0.00000 0.91438 D9 -1.22083 0.00000 0.00000 0.00000 0.00000 -1.22083 D10 -1.00138 0.00000 0.00000 0.00000 0.00000 -1.00138 D11 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08526 D12 1.14492 0.00000 0.00000 0.00000 0.00000 1.14492 D13 0.93433 0.00000 0.00000 0.00000 0.00000 0.93433 D14 3.07277 0.00000 0.00000 0.00000 0.00000 3.07277 D15 -1.18714 0.00000 0.00000 0.00000 0.00000 -1.18714 D16 2.71334 0.00000 0.00000 0.00000 0.00000 2.71334 D17 -1.48115 0.00000 0.00000 0.00000 0.00000 -1.48115 D18 0.57182 0.00000 0.00000 0.00000 0.00000 0.57182 D19 1.93995 0.00000 0.00000 0.00000 0.00000 1.93995 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=-1.167865D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 -DE/DX = 0.0 ! ! R2 R(1,3) 1.513 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4129 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3859 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5146 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1731 -DE/DX = 0.0 ! ! R9 R(8,9) 1.4249 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9627 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9592 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.4451 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.3987 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.9116 -DE/DX = 0.0 ! ! A4 A(3,1,8) 105.3497 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.2019 -DE/DX = 0.0 ! ! A6 A(8,1,11) 112.4304 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.87 -DE/DX = 0.0 ! ! A8 A(1,3,5) 110.3584 -DE/DX = 0.0 ! ! A9 A(1,3,6) 111.6778 -DE/DX = 0.0 ! ! A10 A(4,3,5) 109.0298 -DE/DX = 0.0 ! ! A11 A(4,3,6) 106.0621 -DE/DX = 0.0 ! ! A12 A(5,3,6) 109.7267 -DE/DX = 0.0 ! ! A13 A(3,6,7) 127.8098 -DE/DX = 0.0 ! ! A14 A(1,8,9) 106.6116 -DE/DX = 0.0 ! ! A15 A(8,9,10) 101.4288 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.6944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -65.1538 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.5875 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 52.2488 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 52.1994 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -68.0593 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 169.602 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 172.6489 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 52.3902 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -69.9485 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -57.3746 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -176.772 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) 65.5989 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 53.5333 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 176.0568 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) -68.0182 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 155.4628 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) -84.8635 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) 32.7627 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 111.151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045154 1.254502 0.791924 2 1 0 -0.119735 1.158243 -0.287536 3 6 0 1.369760 1.921346 1.091885 4 1 0 2.190082 1.285916 0.753289 5 1 0 1.473273 2.094723 2.164344 6 6 0 1.518544 3.230924 0.345594 7 8 0 2.189634 4.149578 0.631835 8 8 0 0.145246 -0.041738 1.345093 9 8 0 -1.061797 -0.721415 1.011269 10 1 0 -0.743267 -1.379283 0.384713 11 8 0 -0.960393 2.004653 1.380992 12 1 0 -1.807803 1.623134 1.143620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096215 0.000000 3 C 1.513023 2.168807 0.000000 4 H 2.145506 2.536705 1.091489 0.000000 5 H 2.151519 3.070242 1.091303 1.777375 0.000000 6 C 2.505261 2.716766 1.514622 2.097674 2.144959 7 O 3.606367 3.889281 2.418441 2.866237 2.661613 8 O 1.412888 2.043440 2.327498 2.508835 2.645618 9 O 2.275457 2.471334 3.592097 3.830229 3.960657 10 H 2.779254 2.698101 3.982352 3.980411 4.488748 11 O 1.385948 2.051122 2.349497 3.291822 2.558219 12 H 1.921726 2.261394 3.191945 4.031025 3.468391 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687175 4.717562 0.000000 9 O 4.766788 5.868760 1.424905 0.000000 10 H 5.135302 6.263488 1.871046 0.962717 0.000000 11 O 2.953120 3.883891 2.326251 2.752894 3.534223 12 H 3.779737 4.756505 2.574256 2.463930 3.274704 11 12 11 O 0.000000 12 H 0.959169 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 0.434312 0.080928 0.212764 2 1 0 0.504561 0.059469 1.306516 3 6 0 -0.830822 -0.591478 -0.273593 4 1 0 -0.802938 -1.655033 -0.029824 5 1 0 -0.930484 -0.476602 -1.354247 6 6 0 -2.060034 -0.035782 0.415115 7 8 0 -3.165198 -0.032568 0.021641 8 8 0 1.494248 -0.688331 -0.317357 9 8 0 2.700530 -0.122347 0.187518 10 1 0 3.002286 -0.816208 0.782770 11 8 0 0.440126 1.384523 -0.257831 12 1 0 1.208187 1.836153 0.097299 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223171 1.2622629 1.1503655 ********************************************************************** 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 -- -19.33668 -19.33511 -19.30369 -19.27991 -10.41312 Alpha occ. eigenvalues -- -10.39036 -10.33203 -1.26862 -1.20784 -1.16381 Alpha occ. eigenvalues -- -1.03715 -0.90057 -0.75438 -0.67281 -0.66528 Alpha occ. eigenvalues -- -0.63058 -0.61548 -0.57421 -0.55407 -0.55054 Alpha occ. eigenvalues -- -0.52293 -0.50568 -0.48514 -0.46488 -0.42738 Alpha occ. eigenvalues -- -0.40274 -0.38720 -0.28703 Alpha virt. eigenvalues -- 0.02158 0.03756 0.03801 0.04344 0.04422 Alpha virt. eigenvalues -- 0.06138 0.07416 0.08315 0.09674 0.10299 Alpha virt. eigenvalues -- 0.10415 0.10823 0.11940 0.12748 0.12853 Alpha virt. eigenvalues -- 0.13895 0.14564 0.15127 0.16048 0.16760 Alpha virt. eigenvalues -- 0.18024 0.18719 0.19057 0.20001 0.21648 Alpha virt. eigenvalues -- 0.22196 0.22493 0.23162 0.23598 0.24672 Alpha virt. eigenvalues -- 0.25131 0.26093 0.26427 0.27154 0.27664 Alpha virt. eigenvalues -- 0.28570 0.29393 0.30243 0.30987 0.32274 Alpha virt. eigenvalues -- 0.32980 0.33915 0.34113 0.34387 0.35319 Alpha virt. eigenvalues -- 0.36123 0.36899 0.37203 0.37590 0.38590 Alpha virt. eigenvalues -- 0.39683 0.40362 0.40929 0.42165 0.42515 Alpha virt. eigenvalues -- 0.43390 0.43909 0.44583 0.45516 0.45714 Alpha virt. eigenvalues -- 0.46413 0.47577 0.48005 0.49603 0.50019 Alpha virt. eigenvalues -- 0.51621 0.52245 0.52887 0.53302 0.54031 Alpha virt. eigenvalues -- 0.54873 0.56830 0.57691 0.60903 0.61693 Alpha virt. eigenvalues -- 0.62915 0.63669 0.66065 0.66730 0.67235 Alpha virt. eigenvalues -- 0.68040 0.69631 0.70705 0.71954 0.72737 Alpha virt. eigenvalues -- 0.74327 0.75524 0.75992 0.76774 0.77250 Alpha virt. eigenvalues -- 0.77970 0.78959 0.79292 0.80821 0.81450 Alpha virt. eigenvalues -- 0.82589 0.83341 0.84102 0.85729 0.86361 Alpha virt. eigenvalues -- 0.87448 0.89590 0.90193 0.91150 0.91408 Alpha virt. eigenvalues -- 0.92319 0.92991 0.94703 0.94757 0.95484 Alpha virt. eigenvalues -- 0.96216 0.97349 0.98150 0.99703 1.00054 Alpha virt. eigenvalues -- 1.00929 1.01602 1.02478 1.03638 1.04594 Alpha virt. eigenvalues -- 1.05508 1.06658 1.07222 1.08730 1.10572 Alpha virt. eigenvalues -- 1.11230 1.12224 1.13164 1.14606 1.14955 Alpha virt. eigenvalues -- 1.16759 1.17323 1.17665 1.19704 1.23068 Alpha virt. eigenvalues -- 1.23615 1.25554 1.26238 1.27085 1.28320 Alpha virt. eigenvalues -- 1.28964 1.30933 1.32002 1.33536 1.33986 Alpha virt. eigenvalues -- 1.35302 1.36679 1.38616 1.39618 1.40384 Alpha virt. eigenvalues -- 1.42138 1.42453 1.43684 1.44711 1.45699 Alpha virt. eigenvalues -- 1.47645 1.48304 1.49767 1.50903 1.51712 Alpha virt. eigenvalues -- 1.52193 1.53349 1.55143 1.57727 1.58869 Alpha virt. eigenvalues -- 1.59840 1.60469 1.62203 1.63256 1.64258 Alpha virt. eigenvalues -- 1.65902 1.66101 1.68547 1.70526 1.71485 Alpha virt. eigenvalues -- 1.72654 1.75989 1.78359 1.79335 1.81524 Alpha virt. eigenvalues -- 1.82796 1.84627 1.85113 1.86419 1.87732 Alpha virt. eigenvalues -- 1.88067 1.88797 1.92162 1.95178 1.95537 Alpha virt. eigenvalues -- 1.98817 2.01310 2.03000 2.03788 2.06343 Alpha virt. eigenvalues -- 2.07915 2.09747 2.10074 2.11746 2.15524 Alpha virt. eigenvalues -- 2.17957 2.20161 2.21275 2.22323 2.25500 Alpha virt. eigenvalues -- 2.27056 2.28888 2.30199 2.31720 2.32198 Alpha virt. eigenvalues -- 2.33534 2.34856 2.37303 2.38184 2.39840 Alpha virt. eigenvalues -- 2.40869 2.42727 2.43805 2.46030 2.48870 Alpha virt. eigenvalues -- 2.50308 2.51544 2.54960 2.57682 2.59550 Alpha virt. eigenvalues -- 2.61955 2.63143 2.63951 2.64285 2.67334 Alpha virt. eigenvalues -- 2.69691 2.70337 2.73240 2.75969 2.77873 Alpha virt. eigenvalues -- 2.78696 2.80716 2.82165 2.83730 2.84833 Alpha virt. eigenvalues -- 2.87227 2.88224 2.90482 2.92506 2.93516 Alpha virt. eigenvalues -- 2.95526 2.99285 3.02074 3.04949 3.10361 Alpha virt. eigenvalues -- 3.14490 3.15800 3.17482 3.19631 3.23392 Alpha virt. eigenvalues -- 3.24341 3.28697 3.29535 3.33413 3.35025 Alpha virt. eigenvalues -- 3.39707 3.42290 3.43520 3.45943 3.47292 Alpha virt. eigenvalues -- 3.48495 3.50505 3.51151 3.53996 3.56378 Alpha virt. eigenvalues -- 3.59650 3.61223 3.63919 3.66949 3.68303 Alpha virt. eigenvalues -- 3.70684 3.72439 3.74134 3.77029 3.81234 Alpha virt. eigenvalues -- 3.84722 3.87375 3.88285 3.89735 3.91151 Alpha virt. eigenvalues -- 3.94215 3.97446 4.00742 4.03308 4.06648 Alpha virt. eigenvalues -- 4.07610 4.08976 4.12085 4.13716 4.15770 Alpha virt. eigenvalues -- 4.17761 4.18631 4.22157 4.24023 4.26325 Alpha virt. eigenvalues -- 4.28399 4.30547 4.32130 4.33224 4.37048 Alpha virt. eigenvalues -- 4.39746 4.43288 4.46067 4.48995 4.50649 Alpha virt. eigenvalues -- 4.51168 4.52842 4.54991 4.61677 4.64675 Alpha virt. eigenvalues -- 4.66496 4.71225 4.74618 4.79398 4.82133 Alpha virt. eigenvalues -- 4.85760 4.87937 4.89700 4.91468 4.92751 Alpha virt. eigenvalues -- 4.96718 4.99081 5.04313 5.06448 5.08431 Alpha virt. eigenvalues -- 5.12124 5.13254 5.16427 5.20378 5.23805 Alpha virt. eigenvalues -- 5.24417 5.28234 5.28979 5.32683 5.39730 Alpha virt. eigenvalues -- 5.45608 5.50986 5.58431 5.62106 5.70038 Alpha virt. eigenvalues -- 5.75237 5.83387 5.84786 5.92737 6.07300 Alpha virt. eigenvalues -- 6.08405 6.17574 6.20010 6.21083 6.24748 Alpha virt. eigenvalues -- 6.26722 6.34418 6.35925 6.42639 6.48244 Alpha virt. eigenvalues -- 6.51637 6.52227 6.56621 6.57574 6.59107 Alpha virt. eigenvalues -- 6.60329 6.61613 6.71999 6.77802 6.80724 Alpha virt. eigenvalues -- 6.81206 6.82926 6.83943 6.85081 6.90135 Alpha virt. eigenvalues -- 6.90349 6.95262 6.96633 6.97950 6.98309 Alpha virt. eigenvalues -- 7.00644 7.02817 7.06613 7.10799 7.12860 Alpha virt. eigenvalues -- 7.17608 7.18606 7.20273 7.22634 7.24737 Alpha virt. eigenvalues -- 7.30001 7.31438 7.36928 7.47214 7.55217 Alpha virt. eigenvalues -- 7.58820 7.66665 7.77640 7.85706 8.15832 Alpha virt. eigenvalues -- 8.16991 8.34072 14.05575 15.12459 15.17104 Alpha virt. eigenvalues -- 15.25541 15.54965 17.43901 18.18447 Beta occ. eigenvalues -- -19.33664 -19.33508 -19.29651 -19.27988 -10.41315 Beta occ. eigenvalues -- -10.38209 -10.32899 -1.26856 -1.19105 -1.16366 Beta occ. eigenvalues -- -1.03698 -0.89113 -0.74883 -0.66859 -0.65975 Beta occ. eigenvalues -- -0.62127 -0.61074 -0.55838 -0.54602 -0.53742 Beta occ. eigenvalues -- -0.51496 -0.48365 -0.47668 -0.45291 -0.42524 Beta occ. eigenvalues -- -0.40258 -0.38689 Beta virt. eigenvalues -- -0.00563 0.02359 0.04223 0.04765 0.05260 Beta virt. eigenvalues -- 0.05428 0.06808 0.07860 0.08551 0.10201 Beta virt. eigenvalues -- 0.10794 0.11213 0.11543 0.12265 0.13030 Beta virt. eigenvalues -- 0.13546 0.14251 0.14884 0.15629 0.16448 Beta virt. eigenvalues -- 0.17124 0.18285 0.19014 0.19572 0.20204 Beta virt. eigenvalues -- 0.21939 0.22530 0.22835 0.23444 0.23816 Beta virt. eigenvalues -- 0.25083 0.25452 0.26436 0.26764 0.27490 Beta virt. eigenvalues -- 0.27924 0.28917 0.29699 0.30383 0.31206 Beta virt. eigenvalues -- 0.32490 0.33431 0.34058 0.34267 0.34446 Beta virt. eigenvalues -- 0.35453 0.36331 0.37123 0.37437 0.37788 Beta virt. eigenvalues -- 0.38804 0.39895 0.40496 0.41267 0.42327 Beta virt. eigenvalues -- 0.42769 0.43512 0.44431 0.44838 0.45735 Beta virt. eigenvalues -- 0.45896 0.46710 0.47488 0.48314 0.49714 Beta virt. eigenvalues -- 0.50254 0.51757 0.52496 0.53005 0.53723 Beta virt. eigenvalues -- 0.54154 0.55083 0.56981 0.57867 0.61121 Beta virt. eigenvalues -- 0.61963 0.62990 0.63846 0.66222 0.66844 Beta virt. eigenvalues -- 0.67528 0.68209 0.69938 0.70979 0.72038 Beta virt. eigenvalues -- 0.72787 0.74478 0.75829 0.76119 0.76858 Beta virt. eigenvalues -- 0.77341 0.78035 0.79072 0.79471 0.80797 Beta virt. eigenvalues -- 0.81685 0.82874 0.83593 0.84297 0.85843 Beta virt. eigenvalues -- 0.86489 0.87688 0.89614 0.90190 0.91346 Beta virt. eigenvalues -- 0.91557 0.92398 0.93202 0.94775 0.94925 Beta virt. eigenvalues -- 0.95618 0.96666 0.97460 0.98428 0.99901 Beta virt. eigenvalues -- 1.00235 1.01032 1.01742 1.02574 1.03707 Beta virt. eigenvalues -- 1.04743 1.05787 1.06816 1.07276 1.09029 Beta virt. eigenvalues -- 1.10540 1.11521 1.12460 1.13369 1.14813 Beta virt. eigenvalues -- 1.15098 1.16864 1.17382 1.17873 1.19948 Beta virt. eigenvalues -- 1.23209 1.23680 1.25784 1.26364 1.27134 Beta virt. eigenvalues -- 1.28463 1.29021 1.31051 1.31965 1.33884 Beta virt. eigenvalues -- 1.34114 1.35545 1.36802 1.38743 1.39706 Beta virt. eigenvalues -- 1.40579 1.42207 1.42497 1.43771 1.44843 Beta virt. eigenvalues -- 1.45926 1.47825 1.48449 1.49946 1.51025 Beta virt. eigenvalues -- 1.51886 1.52332 1.53483 1.55235 1.58093 Beta virt. eigenvalues -- 1.59107 1.60291 1.60599 1.62350 1.63409 Beta virt. eigenvalues -- 1.64400 1.65990 1.66304 1.68693 1.70680 Beta virt. eigenvalues -- 1.71639 1.72781 1.76283 1.78578 1.79669 Beta virt. eigenvalues -- 1.81756 1.83175 1.84886 1.85384 1.86546 Beta virt. eigenvalues -- 1.87997 1.88183 1.88864 1.92312 1.95265 Beta virt. eigenvalues -- 1.95657 1.99118 2.01531 2.03106 2.03844 Beta virt. eigenvalues -- 2.06619 2.08008 2.09894 2.10374 2.12046 Beta virt. eigenvalues -- 2.15772 2.18148 2.20365 2.21438 2.22478 Beta virt. eigenvalues -- 2.25738 2.27409 2.28966 2.30735 2.31957 Beta virt. eigenvalues -- 2.32476 2.33642 2.35102 2.37437 2.38576 Beta virt. eigenvalues -- 2.39999 2.41479 2.42879 2.44087 2.46302 Beta virt. eigenvalues -- 2.49004 2.50656 2.51658 2.55147 2.57860 Beta virt. eigenvalues -- 2.59621 2.62350 2.63822 2.64432 2.64536 Beta virt. eigenvalues -- 2.67590 2.69966 2.70836 2.73641 2.76206 Beta virt. eigenvalues -- 2.78378 2.78892 2.80807 2.82358 2.83857 Beta virt. eigenvalues -- 2.85040 2.87852 2.88572 2.90763 2.92629 Beta virt. eigenvalues -- 2.93799 2.95861 2.99532 3.02268 3.05254 Beta virt. eigenvalues -- 3.10924 3.15029 3.16281 3.17660 3.20107 Beta virt. eigenvalues -- 3.23809 3.24908 3.29084 3.30210 3.34277 Beta virt. eigenvalues -- 3.36098 3.40736 3.42963 3.43898 3.48118 Beta virt. eigenvalues -- 3.48627 3.49935 3.51995 3.52957 3.55628 Beta virt. eigenvalues -- 3.57287 3.60976 3.61909 3.64821 3.67277 Beta virt. eigenvalues -- 3.69813 3.71302 3.72967 3.74338 3.77759 Beta virt. eigenvalues -- 3.81645 3.85094 3.87615 3.88792 3.89915 Beta virt. eigenvalues -- 3.91513 3.94341 3.97801 4.01009 4.03848 Beta virt. eigenvalues -- 4.06896 4.07781 4.09458 4.12662 4.13900 Beta virt. eigenvalues -- 4.16318 4.18319 4.18870 4.22455 4.24513 Beta virt. eigenvalues -- 4.26470 4.28555 4.30892 4.32504 4.33607 Beta virt. eigenvalues -- 4.37472 4.40114 4.43471 4.46340 4.49334 Beta virt. eigenvalues -- 4.50787 4.51326 4.53476 4.55316 4.61932 Beta virt. eigenvalues -- 4.64921 4.66818 4.71490 4.74988 4.79711 Beta virt. eigenvalues -- 4.82455 4.86145 4.88102 4.89857 4.91749 Beta virt. eigenvalues -- 4.92938 4.96927 4.99231 5.04485 5.06907 Beta virt. eigenvalues -- 5.08694 5.12283 5.13668 5.16570 5.20583 Beta virt. eigenvalues -- 5.24213 5.24715 5.28520 5.29852 5.33539 Beta virt. eigenvalues -- 5.39896 5.45730 5.51331 5.58496 5.62393 Beta virt. eigenvalues -- 5.70312 5.75658 5.83655 5.84911 5.92953 Beta virt. eigenvalues -- 6.07477 6.08799 6.17650 6.20538 6.22357 Beta virt. eigenvalues -- 6.26040 6.26757 6.34497 6.35958 6.42651 Beta virt. eigenvalues -- 6.48529 6.51693 6.53380 6.56765 6.58643 Beta virt. eigenvalues -- 6.59154 6.60367 6.61664 6.72014 6.78130 Beta virt. eigenvalues -- 6.81592 6.83090 6.83950 6.84213 6.85698 Beta virt. eigenvalues -- 6.90162 6.90377 6.95392 6.97434 6.98342 Beta virt. eigenvalues -- 6.98798 7.00712 7.03016 7.06650 7.11675 Beta virt. eigenvalues -- 7.13193 7.17789 7.19135 7.20388 7.22678 Beta virt. eigenvalues -- 7.24783 7.31384 7.33273 7.37047 7.47227 Beta virt. eigenvalues -- 7.55281 7.58831 7.66673 7.77648 7.85716 Beta virt. eigenvalues -- 8.15840 8.16997 8.34084 14.05685 15.13548 Beta virt. eigenvalues -- 15.17420 15.26355 15.55008 17.44226 18.18582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085727 0.305117 0.075807 -0.054433 -0.036033 -0.044172 2 H 0.305117 0.434324 -0.044994 -0.021143 0.014314 -0.039113 3 C 0.075807 -0.044994 5.491468 0.456998 0.312243 -0.127185 4 H -0.054433 -0.021143 0.456998 0.394277 -0.015880 -0.036390 5 H -0.036033 0.014314 0.312243 -0.015880 0.476429 0.020487 6 C -0.044172 -0.039113 -0.127185 -0.036390 0.020487 6.024787 7 O 0.023333 0.001762 -0.012750 -0.006985 0.017477 0.109482 8 O 0.099901 -0.009672 0.012714 0.003260 -0.000573 0.017935 9 O -0.100812 0.000421 -0.001816 0.000303 -0.002132 0.000787 10 H -0.001104 0.012920 0.002608 -0.000150 0.000212 0.000441 11 O 0.091762 0.005380 -0.031341 0.002019 -0.008178 0.008757 12 H 0.025198 0.000048 0.004933 0.000381 -0.003574 -0.003431 7 8 9 10 11 12 1 C 0.023333 0.099901 -0.100812 -0.001104 0.091762 0.025198 2 H 0.001762 -0.009672 0.000421 0.012920 0.005380 0.000048 3 C -0.012750 0.012714 -0.001816 0.002608 -0.031341 0.004933 4 H -0.006985 0.003260 0.000303 -0.000150 0.002019 0.000381 5 H 0.017477 -0.000573 -0.002132 0.000212 -0.008178 -0.003574 6 C 0.109482 0.017935 0.000787 0.000441 0.008757 -0.003431 7 O 8.354148 -0.001627 0.000036 0.000011 -0.002168 0.000268 8 O -0.001627 8.464724 -0.183611 0.017495 -0.050087 -0.003179 9 O 0.000036 -0.183611 8.348235 0.186752 0.018684 -0.001364 10 H 0.000011 0.017495 0.186752 0.607389 -0.001316 -0.001376 11 O -0.002168 -0.050087 0.018684 -0.001316 8.264561 0.202558 12 H 0.000268 -0.003179 -0.001364 -0.001376 0.202558 0.641503 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.040867 -0.001959 0.014877 0.004144 -0.006928 -0.037386 2 H -0.001959 -0.013292 -0.000648 -0.000990 -0.004500 0.001663 3 C 0.014877 -0.000648 0.301121 0.007866 -0.040767 -0.181142 4 H 0.004144 -0.000990 0.007866 -0.013062 -0.003635 -0.005224 5 H -0.006928 -0.004500 -0.040767 -0.003635 0.010423 0.067382 6 C -0.037386 0.001663 -0.181142 -0.005224 0.067382 0.994550 7 O 0.001851 0.000543 0.012410 0.000504 -0.004483 -0.183443 8 O -0.002516 0.003373 -0.003461 -0.000273 0.003464 0.000238 9 O -0.004143 0.000280 0.001267 -0.000063 0.000622 0.001198 10 H -0.000722 -0.000094 0.000126 -0.000020 0.000081 0.000455 11 O -0.004787 -0.000113 0.004339 -0.000527 0.000237 -0.003297 12 H -0.001466 0.000843 -0.000960 0.000053 0.000075 0.000824 7 8 9 10 11 12 1 C 0.001851 -0.002516 -0.004143 -0.000722 -0.004787 -0.001466 2 H 0.000543 0.003373 0.000280 -0.000094 -0.000113 0.000843 3 C 0.012410 -0.003461 0.001267 0.000126 0.004339 -0.000960 4 H 0.000504 -0.000273 -0.000063 -0.000020 -0.000527 0.000053 5 H -0.004483 0.003464 0.000622 0.000081 0.000237 0.000075 6 C -0.183443 0.000238 0.001198 0.000455 -0.003297 0.000824 7 O 0.401819 0.000150 0.000004 -0.000010 0.000224 -0.000009 8 O 0.000150 0.001766 -0.000605 0.000042 -0.000978 -0.000384 9 O 0.000004 -0.000605 0.002517 0.000375 0.000488 0.000041 10 H -0.000010 0.000042 0.000375 -0.000028 0.000070 -0.000060 11 O 0.000224 -0.000978 0.000488 0.000070 0.001706 0.001893 12 H -0.000009 -0.000384 0.000041 -0.000060 0.001893 -0.001201 Mulliken charges and spin densities: 1 2 1 C 0.529709 0.001832 2 H 0.340637 -0.014894 3 C -0.138684 0.115029 4 H 0.277743 -0.011226 5 H 0.225209 0.021970 6 C 0.067614 0.655816 7 O -0.482987 0.229560 8 O -0.367281 0.000816 9 O -0.265481 0.001979 10 H 0.176117 0.000214 11 O -0.500629 -0.000746 12 H 0.138036 -0.000351 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.870345 -0.013062 3 C 0.364267 0.125773 6 C 0.067614 0.655816 7 O -0.482987 0.229560 8 O -0.367281 0.000816 9 O -0.089365 0.002193 11 O -0.362593 -0.001097 Electronic spatial extent (au): = 938.0499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7169 Y= -1.4176 Z= 1.7991 Tot= 3.5535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5700 YY= -37.7500 ZZ= -39.8671 XY= 1.0010 XZ= 5.7962 YZ= -0.5945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1743 YY= 3.6457 ZZ= 1.5286 XY= 1.0010 XZ= 5.7962 YZ= -0.5945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.9119 YYY= 2.8671 ZZZ= -2.3185 XYY= 9.9591 XXY= -6.6179 XXZ= 10.9641 XZZ= 6.4496 YZZ= -1.5723 YYZ= 3.0171 XYZ= -2.7784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.2180 YYYY= -136.4260 ZZZZ= -72.2980 XXXY= -31.0692 XXXZ= 43.0681 YYYX= 11.1988 YYYZ= -0.3036 ZZZX= 11.9014 ZZZY= -1.5736 XXYY= -151.3123 XXZZ= -153.0044 YYZZ= -38.5296 XXYZ= -14.2317 YYXZ= 6.5847 ZZXY= -3.1987 N-N= 3.021017371777D+02 E-N=-1.586877651961D+03 KE= 4.158091646716D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00019 -0.21055 -0.07513 -0.07023 2 H(1) -0.00004 -0.18999 -0.06779 -0.06337 3 C(13) 0.12259 137.80969 49.17392 45.96836 4 H(1) -0.00201 -8.97795 -3.20356 -2.99472 5 H(1) 0.00531 23.73402 8.46889 7.91682 6 C(13) 0.29556 332.26253 118.55953 110.83085 7 O(17) 0.05195 -31.49309 -11.23752 -10.50497 8 O(17) 0.00796 -4.82591 -1.72200 -1.60975 9 O(17) 0.00061 -0.36969 -0.13191 -0.12331 10 H(1) 0.00000 -0.01247 -0.00445 -0.00416 11 O(17) -0.00011 0.06773 0.02417 0.02259 12 H(1) -0.00008 -0.37085 -0.13233 -0.12370 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015118 -0.010191 -0.004927 2 Atom 0.011871 -0.007553 -0.004318 3 Atom 0.099648 -0.061767 -0.037881 4 Atom -0.005686 0.017743 -0.012057 5 Atom -0.003194 -0.014519 0.017713 6 Atom -0.324084 -0.172983 0.497067 7 Atom -0.631782 -0.369644 1.001427 8 Atom 0.003932 -0.001551 -0.002381 9 Atom 0.001097 -0.001255 0.000158 10 Atom 0.001891 -0.000897 -0.000993 11 Atom 0.004190 0.000651 -0.004841 12 Atom 0.003002 -0.000626 -0.002376 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000802 -0.007808 -0.001136 2 Atom -0.000177 0.004984 0.000868 3 Atom -0.099789 -0.125488 0.064754 4 Atom -0.015490 -0.006139 0.001156 5 Atom -0.007189 -0.007071 0.000941 6 Atom 0.064343 0.140723 0.344514 7 Atom -0.085806 -0.141898 0.822208 8 Atom -0.000320 -0.003628 -0.003298 9 Atom 0.003149 0.005213 0.003486 10 Atom -0.000457 0.000371 -0.000121 11 Atom 0.003400 -0.003722 -0.002200 12 Atom 0.003279 -0.000786 -0.000304 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.444 -0.515 -0.482 0.1386 0.9207 0.3647 1 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 0.2934 -0.3899 0.8728 Bcc 0.0178 2.389 0.853 0.797 0.9459 -0.0139 -0.3242 Baa -0.0079 -4.221 -1.506 -1.408 0.0995 0.9269 -0.3619 2 H(1) Bbb -0.0054 -2.866 -1.023 -0.956 -0.2538 0.3753 0.8915 Bcc 0.0133 7.087 2.529 2.364 0.9621 0.0032 0.2726 Baa -0.1163 -15.602 -5.567 -5.204 0.1602 -0.6197 0.7683 3 C(13) Bbb -0.1072 -14.391 -5.135 -4.800 0.5900 0.6841 0.4288 Bcc 0.2235 29.993 10.702 10.005 0.7913 -0.3847 -0.4752 Baa -0.0179 -9.548 -3.407 -3.185 0.6890 0.2777 0.6695 4 H(1) Bbb -0.0079 -4.234 -1.511 -1.412 -0.5645 -0.3737 0.7360 Bcc 0.0258 13.782 4.918 4.597 -0.4546 0.8850 0.1006 Baa -0.0182 -9.688 -3.457 -3.232 0.4576 0.8866 0.0670 5 H(1) Bbb -0.0020 -1.065 -0.380 -0.355 0.8318 -0.4535 0.3201 Bcc 0.0202 10.753 3.837 3.587 -0.3142 0.0908 0.9450 Baa -0.3489 -46.817 -16.705 -15.616 0.9776 -0.1932 -0.0839 6 C(13) Bbb -0.3179 -42.653 -15.220 -14.228 0.1434 0.9024 -0.4063 Bcc 0.6667 89.470 31.925 29.844 0.1542 0.3851 0.9099 Baa -0.7573 54.801 19.554 18.280 0.1535 0.8999 -0.4083 7 O(17) Bbb -0.6424 46.487 16.588 15.506 0.9848 -0.1055 0.1378 Bcc 1.3998 -101.287 -36.142 -33.786 -0.0809 0.4232 0.9024 Baa -0.0062 0.448 0.160 0.150 0.2937 0.5669 0.7697 8 O(17) Bbb 0.0004 -0.031 -0.011 -0.010 -0.3880 0.8066 -0.4460 Bcc 0.0058 -0.417 -0.149 -0.139 0.8736 0.1676 -0.4568 Baa -0.0047 0.343 0.123 0.115 -0.5417 -0.2967 0.7865 9 O(17) Bbb -0.0034 0.249 0.089 0.083 -0.5323 0.8452 -0.0478 Bcc 0.0082 -0.592 -0.211 -0.197 0.6506 0.4446 0.6157 Baa -0.0011 -0.574 -0.205 -0.192 -0.0309 0.5022 0.8642 10 H(1) Bbb -0.0009 -0.500 -0.178 -0.167 0.2013 0.8500 -0.4868 Bcc 0.0020 1.074 0.383 0.358 0.9790 -0.1589 0.1273 Baa -0.0063 0.458 0.163 0.153 0.2829 0.1602 0.9457 11 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.5146 0.8574 0.0087 Bcc 0.0077 -0.560 -0.200 -0.187 0.8094 0.4891 -0.3250 Baa -0.0027 -1.418 -0.506 -0.473 -0.4666 0.6660 -0.5820 12 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 -0.2184 0.5509 0.8055 Bcc 0.0050 2.683 0.957 0.895 0.8571 0.5030 -0.1116 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\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,0.045154101,1.2545020423,0.7919240049\H,-0.1197351944,1.1 582434275,-0.2875359671\C,1.3697596816,1.9213464003,1.0918847057\H,2.1 900823799,1.2859155759,0.7532887072\H,1.4732732688,2.0947234281,2.1643 438183\C,1.5185440575,3.2309236524,0.3455944279\O,2.1896336439,4.14957 79647,0.6318349812\O,0.1452462857,-0.041738159,1.345093225\O,-1.061797 3909,-0.7214151858,1.0112690521\H,-0.7432672927,-1.3792826084,0.384712 6471\O,-0.9603934165,2.0046526546,1.3809919596\H,-1.8078029339,1.62313 42713,1.1436196182\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.096489\ S2=0.75345\S2-1=0.\S2A=0.750007\RMSD=6.014e-09\RMSF=4.969e-07\Dipole=- 0.239243,-1.2127573,-0.6531321\Quadrupole=1.8279251,-2.2249674,0.39704 23,-2.232272,2.0475466,4.1997658\PG=C01 [X(C3H5O4)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 19 hours 44 minutes 4.5 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 19:50:15 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/2496637/Gau-114199.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.045154101,1.2545020423,0.7919240049 H,0,-0.1197351944,1.1582434275,-0.2875359671 C,0,1.3697596816,1.9213464003,1.0918847057 H,0,2.1900823799,1.2859155759,0.7532887072 H,0,1.4732732688,2.0947234281,2.1643438183 C,0,1.5185440575,3.2309236524,0.3455944279 O,0,2.1896336439,4.1495779647,0.6318349812 O,0,0.1452462857,-0.041738159,1.345093225 O,0,-1.0617973909,-0.7214151858,1.0112690521 H,0,-0.7432672927,-1.3792826084,0.3847126471 O,0,-0.9603934165,2.0046526546,1.3809919596 H,0,-1.8078029339,1.6231342713,1.1436196182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.513 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4129 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3859 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0913 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1731 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.4249 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9627 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9592 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.4451 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.3987 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.9116 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 105.3497 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 108.2019 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 112.4304 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 109.87 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 110.3584 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 111.6778 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 109.0298 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 106.0621 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 109.7267 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 127.8098 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 106.6116 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 101.4288 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.6944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -65.1538 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 174.5875 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 52.2488 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 52.1994 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -68.0593 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 169.602 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 172.6489 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) 52.3902 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -69.9485 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) -57.3746 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -176.772 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) 65.5989 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 53.5333 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) 176.0568 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) -68.0182 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 155.4628 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) -84.8635 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) 32.7627 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 111.151 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 0.045154 1.254502 0.791924 2 1 0 -0.119735 1.158243 -0.287536 3 6 0 1.369760 1.921346 1.091885 4 1 0 2.190082 1.285916 0.753289 5 1 0 1.473273 2.094723 2.164344 6 6 0 1.518544 3.230924 0.345594 7 8 0 2.189634 4.149578 0.631835 8 8 0 0.145246 -0.041738 1.345093 9 8 0 -1.061797 -0.721415 1.011269 10 1 0 -0.743267 -1.379283 0.384713 11 8 0 -0.960393 2.004653 1.380992 12 1 0 -1.807803 1.623134 1.143620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096215 0.000000 3 C 1.513023 2.168807 0.000000 4 H 2.145506 2.536705 1.091489 0.000000 5 H 2.151519 3.070242 1.091303 1.777375 0.000000 6 C 2.505261 2.716766 1.514622 2.097674 2.144959 7 O 3.606367 3.889281 2.418441 2.866237 2.661613 8 O 1.412888 2.043440 2.327498 2.508835 2.645618 9 O 2.275457 2.471334 3.592097 3.830229 3.960657 10 H 2.779254 2.698101 3.982352 3.980411 4.488748 11 O 1.385948 2.051122 2.349497 3.291822 2.558219 12 H 1.921726 2.261394 3.191945 4.031025 3.468391 6 7 8 9 10 6 C 0.000000 7 O 1.173124 0.000000 8 O 3.687175 4.717562 0.000000 9 O 4.766788 5.868760 1.424905 0.000000 10 H 5.135302 6.263488 1.871046 0.962717 0.000000 11 O 2.953120 3.883891 2.326251 2.752894 3.534223 12 H 3.779737 4.756505 2.574256 2.463930 3.274704 11 12 11 O 0.000000 12 H 0.959169 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 0.434312 0.080928 0.212764 2 1 0 0.504561 0.059469 1.306516 3 6 0 -0.830822 -0.591478 -0.273593 4 1 0 -0.802938 -1.655033 -0.029824 5 1 0 -0.930484 -0.476602 -1.354247 6 6 0 -2.060034 -0.035782 0.415115 7 8 0 -3.165198 -0.032568 0.021641 8 8 0 1.494248 -0.688331 -0.317357 9 8 0 2.700530 -0.122347 0.187518 10 1 0 3.002286 -0.816208 0.782770 11 8 0 0.440126 1.384523 -0.257831 12 1 0 1.208187 1.836153 0.097299 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3223171 1.2622629 1.1503655 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 302.1060247206 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 = 302.1017371777 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.06D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496637/Gau-114199.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) = -418.096489001 A.U. after 1 cycles NFock= 1 Conv=0.46D-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 0.48718875D+02 **** Warning!!: The largest beta MO coefficient is 0.48448776D+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= 5.15D+01 1.42D+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= 9.81D+00 4.91D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 7.15D-01 1.42D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 2.00D-02 2.95D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 3.50D-04 2.70D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 4.17D-06 2.04D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 5.05D-08 2.77D-05. 34 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 6.06D-10 2.14D-06. 6 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 6.72D-12 2.24D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 8.18D-14 2.22D-08. 1 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 1.64D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 39 vectors. Isotropic polarizability for W= 0.000000 57.17 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 -- -19.33668 -19.33512 -19.30370 -19.27991 -10.41312 Alpha occ. eigenvalues -- -10.39036 -10.33203 -1.26862 -1.20784 -1.16381 Alpha occ. eigenvalues -- -1.03715 -0.90057 -0.75438 -0.67281 -0.66528 Alpha occ. eigenvalues -- -0.63058 -0.61548 -0.57421 -0.55407 -0.55054 Alpha occ. eigenvalues -- -0.52293 -0.50568 -0.48514 -0.46488 -0.42738 Alpha occ. eigenvalues -- -0.40274 -0.38720 -0.28703 Alpha virt. eigenvalues -- 0.02158 0.03756 0.03801 0.04344 0.04422 Alpha virt. eigenvalues -- 0.06138 0.07416 0.08315 0.09674 0.10299 Alpha virt. eigenvalues -- 0.10415 0.10823 0.11940 0.12748 0.12853 Alpha virt. eigenvalues -- 0.13895 0.14564 0.15127 0.16048 0.16760 Alpha virt. eigenvalues -- 0.18024 0.18719 0.19057 0.20001 0.21648 Alpha virt. eigenvalues -- 0.22196 0.22493 0.23162 0.23598 0.24672 Alpha virt. eigenvalues -- 0.25131 0.26093 0.26427 0.27154 0.27664 Alpha virt. eigenvalues -- 0.28570 0.29393 0.30243 0.30987 0.32274 Alpha virt. eigenvalues -- 0.32980 0.33915 0.34113 0.34387 0.35319 Alpha virt. eigenvalues -- 0.36123 0.36899 0.37203 0.37590 0.38590 Alpha virt. eigenvalues -- 0.39683 0.40362 0.40929 0.42165 0.42515 Alpha virt. eigenvalues -- 0.43390 0.43909 0.44583 0.45516 0.45714 Alpha virt. eigenvalues -- 0.46413 0.47577 0.48005 0.49603 0.50019 Alpha virt. eigenvalues -- 0.51621 0.52245 0.52887 0.53302 0.54031 Alpha virt. eigenvalues -- 0.54873 0.56830 0.57691 0.60903 0.61693 Alpha virt. eigenvalues -- 0.62915 0.63669 0.66065 0.66730 0.67235 Alpha virt. eigenvalues -- 0.68040 0.69631 0.70705 0.71954 0.72737 Alpha virt. eigenvalues -- 0.74327 0.75524 0.75992 0.76774 0.77250 Alpha virt. eigenvalues -- 0.77970 0.78959 0.79292 0.80821 0.81450 Alpha virt. eigenvalues -- 0.82589 0.83341 0.84102 0.85729 0.86361 Alpha virt. eigenvalues -- 0.87448 0.89590 0.90193 0.91150 0.91408 Alpha virt. eigenvalues -- 0.92319 0.92991 0.94703 0.94757 0.95484 Alpha virt. eigenvalues -- 0.96216 0.97349 0.98150 0.99703 1.00054 Alpha virt. eigenvalues -- 1.00929 1.01602 1.02478 1.03638 1.04594 Alpha virt. eigenvalues -- 1.05508 1.06658 1.07222 1.08730 1.10572 Alpha virt. eigenvalues -- 1.11230 1.12224 1.13164 1.14606 1.14955 Alpha virt. eigenvalues -- 1.16759 1.17323 1.17665 1.19704 1.23068 Alpha virt. eigenvalues -- 1.23615 1.25554 1.26238 1.27085 1.28320 Alpha virt. eigenvalues -- 1.28964 1.30933 1.32002 1.33536 1.33986 Alpha virt. eigenvalues -- 1.35302 1.36679 1.38616 1.39618 1.40384 Alpha virt. eigenvalues -- 1.42138 1.42453 1.43684 1.44711 1.45699 Alpha virt. eigenvalues -- 1.47645 1.48304 1.49767 1.50903 1.51712 Alpha virt. eigenvalues -- 1.52193 1.53349 1.55143 1.57727 1.58869 Alpha virt. eigenvalues -- 1.59840 1.60469 1.62203 1.63256 1.64258 Alpha virt. eigenvalues -- 1.65902 1.66101 1.68547 1.70526 1.71485 Alpha virt. eigenvalues -- 1.72654 1.75989 1.78359 1.79335 1.81524 Alpha virt. eigenvalues -- 1.82796 1.84627 1.85113 1.86419 1.87732 Alpha virt. eigenvalues -- 1.88067 1.88797 1.92162 1.95178 1.95537 Alpha virt. eigenvalues -- 1.98817 2.01310 2.03000 2.03788 2.06343 Alpha virt. eigenvalues -- 2.07915 2.09747 2.10074 2.11746 2.15524 Alpha virt. eigenvalues -- 2.17957 2.20161 2.21275 2.22323 2.25500 Alpha virt. eigenvalues -- 2.27056 2.28888 2.30199 2.31720 2.32198 Alpha virt. eigenvalues -- 2.33534 2.34856 2.37303 2.38184 2.39840 Alpha virt. eigenvalues -- 2.40869 2.42727 2.43805 2.46030 2.48870 Alpha virt. eigenvalues -- 2.50308 2.51544 2.54960 2.57682 2.59550 Alpha virt. eigenvalues -- 2.61955 2.63143 2.63951 2.64285 2.67334 Alpha virt. eigenvalues -- 2.69691 2.70337 2.73240 2.75969 2.77873 Alpha virt. eigenvalues -- 2.78696 2.80716 2.82165 2.83730 2.84833 Alpha virt. eigenvalues -- 2.87227 2.88224 2.90482 2.92506 2.93516 Alpha virt. eigenvalues -- 2.95526 2.99285 3.02074 3.04949 3.10361 Alpha virt. eigenvalues -- 3.14490 3.15800 3.17482 3.19631 3.23392 Alpha virt. eigenvalues -- 3.24341 3.28697 3.29535 3.33413 3.35025 Alpha virt. eigenvalues -- 3.39707 3.42290 3.43520 3.45943 3.47292 Alpha virt. eigenvalues -- 3.48495 3.50505 3.51151 3.53996 3.56378 Alpha virt. eigenvalues -- 3.59650 3.61223 3.63919 3.66949 3.68303 Alpha virt. eigenvalues -- 3.70684 3.72439 3.74134 3.77029 3.81234 Alpha virt. eigenvalues -- 3.84722 3.87375 3.88285 3.89735 3.91151 Alpha virt. eigenvalues -- 3.94215 3.97446 4.00742 4.03308 4.06648 Alpha virt. eigenvalues -- 4.07610 4.08976 4.12085 4.13716 4.15770 Alpha virt. eigenvalues -- 4.17761 4.18631 4.22157 4.24023 4.26325 Alpha virt. eigenvalues -- 4.28399 4.30547 4.32130 4.33224 4.37048 Alpha virt. eigenvalues -- 4.39746 4.43288 4.46067 4.48995 4.50649 Alpha virt. eigenvalues -- 4.51168 4.52842 4.54991 4.61677 4.64675 Alpha virt. eigenvalues -- 4.66496 4.71225 4.74618 4.79398 4.82133 Alpha virt. eigenvalues -- 4.85760 4.87937 4.89700 4.91468 4.92751 Alpha virt. eigenvalues -- 4.96718 4.99081 5.04313 5.06448 5.08431 Alpha virt. eigenvalues -- 5.12124 5.13254 5.16427 5.20378 5.23805 Alpha virt. eigenvalues -- 5.24417 5.28234 5.28979 5.32683 5.39730 Alpha virt. eigenvalues -- 5.45608 5.50986 5.58431 5.62106 5.70038 Alpha virt. eigenvalues -- 5.75237 5.83387 5.84786 5.92737 6.07300 Alpha virt. eigenvalues -- 6.08405 6.17574 6.20010 6.21083 6.24748 Alpha virt. eigenvalues -- 6.26722 6.34418 6.35925 6.42639 6.48244 Alpha virt. eigenvalues -- 6.51637 6.52227 6.56621 6.57574 6.59107 Alpha virt. eigenvalues -- 6.60329 6.61613 6.71999 6.77802 6.80724 Alpha virt. eigenvalues -- 6.81206 6.82926 6.83943 6.85081 6.90135 Alpha virt. eigenvalues -- 6.90349 6.95262 6.96633 6.97950 6.98309 Alpha virt. eigenvalues -- 7.00644 7.02817 7.06613 7.10799 7.12860 Alpha virt. eigenvalues -- 7.17608 7.18606 7.20273 7.22634 7.24737 Alpha virt. eigenvalues -- 7.30001 7.31438 7.36928 7.47214 7.55217 Alpha virt. eigenvalues -- 7.58820 7.66665 7.77640 7.85706 8.15832 Alpha virt. eigenvalues -- 8.16991 8.34073 14.05575 15.12459 15.17104 Alpha virt. eigenvalues -- 15.25540 15.54965 17.43901 18.18447 Beta occ. eigenvalues -- -19.33664 -19.33508 -19.29651 -19.27988 -10.41315 Beta occ. eigenvalues -- -10.38209 -10.32899 -1.26856 -1.19105 -1.16366 Beta occ. eigenvalues -- -1.03698 -0.89113 -0.74883 -0.66859 -0.65975 Beta occ. eigenvalues -- -0.62127 -0.61074 -0.55838 -0.54602 -0.53742 Beta occ. eigenvalues -- -0.51496 -0.48365 -0.47668 -0.45291 -0.42524 Beta occ. eigenvalues -- -0.40258 -0.38689 Beta virt. eigenvalues -- -0.00563 0.02359 0.04223 0.04765 0.05260 Beta virt. eigenvalues -- 0.05428 0.06808 0.07860 0.08551 0.10201 Beta virt. eigenvalues -- 0.10794 0.11213 0.11543 0.12265 0.13030 Beta virt. eigenvalues -- 0.13546 0.14251 0.14884 0.15629 0.16448 Beta virt. eigenvalues -- 0.17124 0.18285 0.19014 0.19572 0.20204 Beta virt. eigenvalues -- 0.21939 0.22530 0.22835 0.23444 0.23816 Beta virt. eigenvalues -- 0.25083 0.25452 0.26436 0.26764 0.27490 Beta virt. eigenvalues -- 0.27924 0.28917 0.29699 0.30383 0.31206 Beta virt. eigenvalues -- 0.32490 0.33431 0.34058 0.34267 0.34446 Beta virt. eigenvalues -- 0.35453 0.36331 0.37123 0.37437 0.37788 Beta virt. eigenvalues -- 0.38804 0.39895 0.40496 0.41267 0.42327 Beta virt. eigenvalues -- 0.42769 0.43512 0.44431 0.44838 0.45735 Beta virt. eigenvalues -- 0.45896 0.46710 0.47488 0.48314 0.49714 Beta virt. eigenvalues -- 0.50254 0.51757 0.52496 0.53005 0.53723 Beta virt. eigenvalues -- 0.54154 0.55083 0.56981 0.57867 0.61121 Beta virt. eigenvalues -- 0.61963 0.62990 0.63846 0.66222 0.66844 Beta virt. eigenvalues -- 0.67528 0.68209 0.69938 0.70979 0.72038 Beta virt. eigenvalues -- 0.72787 0.74478 0.75829 0.76119 0.76858 Beta virt. eigenvalues -- 0.77341 0.78035 0.79072 0.79471 0.80797 Beta virt. eigenvalues -- 0.81685 0.82874 0.83593 0.84297 0.85843 Beta virt. eigenvalues -- 0.86489 0.87688 0.89614 0.90190 0.91346 Beta virt. eigenvalues -- 0.91557 0.92398 0.93202 0.94775 0.94925 Beta virt. eigenvalues -- 0.95618 0.96666 0.97460 0.98428 0.99901 Beta virt. eigenvalues -- 1.00236 1.01032 1.01742 1.02574 1.03707 Beta virt. eigenvalues -- 1.04743 1.05787 1.06816 1.07276 1.09029 Beta virt. eigenvalues -- 1.10540 1.11521 1.12460 1.13369 1.14813 Beta virt. eigenvalues -- 1.15099 1.16864 1.17382 1.17873 1.19948 Beta virt. eigenvalues -- 1.23209 1.23680 1.25784 1.26364 1.27134 Beta virt. eigenvalues -- 1.28463 1.29021 1.31051 1.31965 1.33884 Beta virt. eigenvalues -- 1.34114 1.35545 1.36802 1.38743 1.39706 Beta virt. eigenvalues -- 1.40579 1.42207 1.42497 1.43771 1.44844 Beta virt. eigenvalues -- 1.45926 1.47825 1.48449 1.49946 1.51025 Beta virt. eigenvalues -- 1.51886 1.52332 1.53483 1.55235 1.58093 Beta virt. eigenvalues -- 1.59107 1.60291 1.60599 1.62350 1.63409 Beta virt. eigenvalues -- 1.64400 1.65990 1.66304 1.68693 1.70680 Beta virt. eigenvalues -- 1.71639 1.72781 1.76283 1.78578 1.79669 Beta virt. eigenvalues -- 1.81756 1.83175 1.84886 1.85384 1.86546 Beta virt. eigenvalues -- 1.87997 1.88183 1.88864 1.92312 1.95265 Beta virt. eigenvalues -- 1.95657 1.99118 2.01531 2.03106 2.03844 Beta virt. eigenvalues -- 2.06619 2.08008 2.09894 2.10374 2.12046 Beta virt. eigenvalues -- 2.15772 2.18148 2.20365 2.21438 2.22478 Beta virt. eigenvalues -- 2.25738 2.27409 2.28966 2.30735 2.31957 Beta virt. eigenvalues -- 2.32476 2.33642 2.35102 2.37437 2.38576 Beta virt. eigenvalues -- 2.39999 2.41479 2.42879 2.44087 2.46302 Beta virt. eigenvalues -- 2.49004 2.50656 2.51658 2.55147 2.57860 Beta virt. eigenvalues -- 2.59621 2.62350 2.63822 2.64432 2.64536 Beta virt. eigenvalues -- 2.67590 2.69966 2.70836 2.73641 2.76206 Beta virt. eigenvalues -- 2.78378 2.78892 2.80807 2.82358 2.83857 Beta virt. eigenvalues -- 2.85040 2.87852 2.88572 2.90763 2.92629 Beta virt. eigenvalues -- 2.93799 2.95862 2.99532 3.02268 3.05254 Beta virt. eigenvalues -- 3.10924 3.15029 3.16281 3.17660 3.20107 Beta virt. eigenvalues -- 3.23809 3.24908 3.29084 3.30210 3.34277 Beta virt. eigenvalues -- 3.36098 3.40736 3.42963 3.43898 3.48118 Beta virt. eigenvalues -- 3.48627 3.49935 3.51995 3.52957 3.55628 Beta virt. eigenvalues -- 3.57287 3.60977 3.61909 3.64821 3.67277 Beta virt. eigenvalues -- 3.69813 3.71302 3.72967 3.74338 3.77759 Beta virt. eigenvalues -- 3.81645 3.85094 3.87615 3.88792 3.89915 Beta virt. eigenvalues -- 3.91513 3.94341 3.97801 4.01009 4.03848 Beta virt. eigenvalues -- 4.06896 4.07781 4.09458 4.12662 4.13900 Beta virt. eigenvalues -- 4.16318 4.18319 4.18870 4.22455 4.24513 Beta virt. eigenvalues -- 4.26470 4.28555 4.30892 4.32504 4.33607 Beta virt. eigenvalues -- 4.37472 4.40114 4.43471 4.46340 4.49334 Beta virt. eigenvalues -- 4.50787 4.51326 4.53476 4.55316 4.61932 Beta virt. eigenvalues -- 4.64922 4.66818 4.71490 4.74988 4.79711 Beta virt. eigenvalues -- 4.82455 4.86145 4.88102 4.89857 4.91749 Beta virt. eigenvalues -- 4.92938 4.96927 4.99231 5.04485 5.06907 Beta virt. eigenvalues -- 5.08694 5.12283 5.13668 5.16570 5.20583 Beta virt. eigenvalues -- 5.24213 5.24715 5.28520 5.29852 5.33539 Beta virt. eigenvalues -- 5.39896 5.45730 5.51331 5.58496 5.62393 Beta virt. eigenvalues -- 5.70312 5.75658 5.83655 5.84911 5.92953 Beta virt. eigenvalues -- 6.07477 6.08799 6.17650 6.20538 6.22357 Beta virt. eigenvalues -- 6.26040 6.26756 6.34497 6.35958 6.42651 Beta virt. eigenvalues -- 6.48529 6.51693 6.53380 6.56765 6.58643 Beta virt. eigenvalues -- 6.59154 6.60367 6.61664 6.72014 6.78130 Beta virt. eigenvalues -- 6.81592 6.83090 6.83950 6.84213 6.85698 Beta virt. eigenvalues -- 6.90162 6.90377 6.95392 6.97434 6.98342 Beta virt. eigenvalues -- 6.98798 7.00712 7.03016 7.06650 7.11675 Beta virt. eigenvalues -- 7.13193 7.17789 7.19134 7.20388 7.22678 Beta virt. eigenvalues -- 7.24783 7.31384 7.33273 7.37047 7.47227 Beta virt. eigenvalues -- 7.55281 7.58831 7.66673 7.77648 7.85716 Beta virt. eigenvalues -- 8.15840 8.16997 8.34084 14.05685 15.13548 Beta virt. eigenvalues -- 15.17420 15.26354 15.55008 17.44226 18.18583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085727 0.305117 0.075807 -0.054432 -0.036033 -0.044172 2 H 0.305117 0.434324 -0.044994 -0.021143 0.014314 -0.039113 3 C 0.075807 -0.044994 5.491468 0.456998 0.312243 -0.127185 4 H -0.054432 -0.021143 0.456998 0.394277 -0.015880 -0.036390 5 H -0.036033 0.014314 0.312243 -0.015880 0.476429 0.020487 6 C -0.044172 -0.039113 -0.127185 -0.036390 0.020487 6.024786 7 O 0.023333 0.001762 -0.012750 -0.006985 0.017477 0.109482 8 O 0.099902 -0.009672 0.012714 0.003260 -0.000573 0.017935 9 O -0.100812 0.000421 -0.001816 0.000303 -0.002132 0.000787 10 H -0.001104 0.012920 0.002608 -0.000150 0.000212 0.000441 11 O 0.091762 0.005380 -0.031341 0.002019 -0.008178 0.008757 12 H 0.025198 0.000048 0.004933 0.000381 -0.003574 -0.003431 7 8 9 10 11 12 1 C 0.023333 0.099902 -0.100812 -0.001104 0.091762 0.025198 2 H 0.001762 -0.009672 0.000421 0.012920 0.005380 0.000048 3 C -0.012750 0.012714 -0.001816 0.002608 -0.031341 0.004933 4 H -0.006985 0.003260 0.000303 -0.000150 0.002019 0.000381 5 H 0.017477 -0.000573 -0.002132 0.000212 -0.008178 -0.003574 6 C 0.109482 0.017935 0.000787 0.000441 0.008757 -0.003431 7 O 8.354150 -0.001627 0.000036 0.000011 -0.002168 0.000268 8 O -0.001627 8.464721 -0.183611 0.017495 -0.050087 -0.003179 9 O 0.000036 -0.183611 8.348236 0.186753 0.018684 -0.001365 10 H 0.000011 0.017495 0.186753 0.607388 -0.001316 -0.001376 11 O -0.002168 -0.050087 0.018684 -0.001316 8.264562 0.202558 12 H 0.000268 -0.003179 -0.001365 -0.001376 0.202558 0.641503 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.040867 -0.001959 0.014877 0.004144 -0.006928 -0.037386 2 H -0.001959 -0.013292 -0.000648 -0.000990 -0.004500 0.001663 3 C 0.014877 -0.000648 0.301121 0.007866 -0.040767 -0.181142 4 H 0.004144 -0.000990 0.007866 -0.013062 -0.003635 -0.005224 5 H -0.006928 -0.004500 -0.040767 -0.003635 0.010423 0.067382 6 C -0.037386 0.001663 -0.181142 -0.005224 0.067382 0.994550 7 O 0.001851 0.000543 0.012410 0.000504 -0.004483 -0.183443 8 O -0.002516 0.003373 -0.003461 -0.000273 0.003464 0.000238 9 O -0.004143 0.000280 0.001267 -0.000063 0.000622 0.001198 10 H -0.000722 -0.000094 0.000126 -0.000020 0.000081 0.000455 11 O -0.004787 -0.000113 0.004339 -0.000527 0.000237 -0.003297 12 H -0.001466 0.000843 -0.000960 0.000053 0.000075 0.000824 7 8 9 10 11 12 1 C 0.001851 -0.002516 -0.004143 -0.000722 -0.004787 -0.001466 2 H 0.000543 0.003373 0.000280 -0.000094 -0.000113 0.000843 3 C 0.012410 -0.003461 0.001267 0.000126 0.004339 -0.000960 4 H 0.000504 -0.000273 -0.000063 -0.000020 -0.000527 0.000053 5 H -0.004483 0.003464 0.000622 0.000081 0.000237 0.000075 6 C -0.183443 0.000238 0.001198 0.000455 -0.003297 0.000824 7 O 0.401819 0.000150 0.000004 -0.000010 0.000224 -0.000009 8 O 0.000150 0.001766 -0.000605 0.000042 -0.000978 -0.000384 9 O 0.000004 -0.000605 0.002517 0.000375 0.000488 0.000041 10 H -0.000010 0.000042 0.000375 -0.000028 0.000070 -0.000060 11 O 0.000224 -0.000978 0.000488 0.000070 0.001706 0.001893 12 H -0.000009 -0.000384 0.000041 -0.000060 0.001893 -0.001201 Mulliken charges and spin densities: 1 2 1 C 0.529708 0.001832 2 H 0.340637 -0.014894 3 C -0.138684 0.115028 4 H 0.277743 -0.011226 5 H 0.225209 0.021970 6 C 0.067615 0.655816 7 O -0.482989 0.229560 8 O -0.367278 0.000816 9 O -0.265484 0.001979 10 H 0.176117 0.000214 11 O -0.500630 -0.000746 12 H 0.138036 -0.000351 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.870345 -0.013062 3 C 0.364267 0.125773 6 C 0.067615 0.655816 7 O -0.482989 0.229560 8 O -0.367278 0.000816 9 O -0.089367 0.002193 11 O -0.362594 -0.001097 APT charges: 1 1 C 0.882910 2 H -0.067689 3 C -0.000577 4 H 0.045822 5 H 0.012907 6 C 0.442497 7 O -0.525320 8 O -0.364140 9 O -0.317505 10 H 0.255465 11 O -0.646319 12 H 0.281949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.815221 3 C 0.058151 6 C 0.442497 7 O -0.525320 8 O -0.364140 9 O -0.062039 11 O -0.364370 Electronic spatial extent (au): = 938.0499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7169 Y= -1.4176 Z= 1.7991 Tot= 3.5535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5701 YY= -37.7499 ZZ= -39.8671 XY= 1.0010 XZ= 5.7962 YZ= -0.5945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1744 YY= 3.6457 ZZ= 1.5286 XY= 1.0010 XZ= 5.7962 YZ= -0.5945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.9119 YYY= 2.8671 ZZZ= -2.3185 XYY= 9.9592 XXY= -6.6180 XXZ= 10.9641 XZZ= 6.4496 YZZ= -1.5723 YYZ= 3.0171 XYZ= -2.7784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.2190 YYYY= -136.4261 ZZZZ= -72.2980 XXXY= -31.0692 XXXZ= 43.0680 YYYX= 11.1987 YYYZ= -0.3036 ZZZX= 11.9014 ZZZY= -1.5736 XXYY= -151.3122 XXZZ= -153.0044 YYZZ= -38.5296 XXYZ= -14.2317 YYXZ= 6.5847 ZZXY= -3.1987 N-N= 3.021017371777D+02 E-N=-1.586877661578D+03 KE= 4.158091731286D+02 Exact polarizability: 73.010 -0.338 49.300 3.168 1.243 49.198 Approx polarizability: 69.797 0.277 53.685 5.161 0.865 53.486 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00019 -0.21054 -0.07513 -0.07023 2 H(1) -0.00004 -0.18999 -0.06779 -0.06337 3 C(13) 0.12259 137.80961 49.17390 45.96834 4 H(1) -0.00201 -8.97795 -3.20356 -2.99472 5 H(1) 0.00531 23.73405 8.46890 7.91683 6 C(13) 0.29556 332.26263 118.55956 110.83088 7 O(17) 0.05195 -31.49309 -11.23752 -10.50496 8 O(17) 0.00796 -4.82591 -1.72200 -1.60975 9 O(17) 0.00061 -0.36969 -0.13191 -0.12332 10 H(1) 0.00000 -0.01247 -0.00445 -0.00416 11 O(17) -0.00011 0.06773 0.02417 0.02259 12 H(1) -0.00008 -0.37085 -0.13233 -0.12370 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015118 -0.010191 -0.004927 2 Atom 0.011871 -0.007553 -0.004318 3 Atom 0.099648 -0.061767 -0.037881 4 Atom -0.005686 0.017743 -0.012057 5 Atom -0.003194 -0.014519 0.017713 6 Atom -0.324084 -0.172984 0.497067 7 Atom -0.631782 -0.369644 1.001426 8 Atom 0.003932 -0.001551 -0.002381 9 Atom 0.001097 -0.001255 0.000158 10 Atom 0.001891 -0.000897 -0.000993 11 Atom 0.004190 0.000651 -0.004841 12 Atom 0.003002 -0.000626 -0.002376 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000802 -0.007808 -0.001136 2 Atom -0.000177 0.004984 0.000868 3 Atom -0.099789 -0.125488 0.064754 4 Atom -0.015490 -0.006139 0.001156 5 Atom -0.007189 -0.007071 0.000941 6 Atom 0.064343 0.140723 0.344514 7 Atom -0.085806 -0.141897 0.822207 8 Atom -0.000320 -0.003628 -0.003298 9 Atom 0.003149 0.005213 0.003486 10 Atom -0.000457 0.000371 -0.000121 11 Atom 0.003400 -0.003722 -0.002200 12 Atom 0.003279 -0.000786 -0.000304 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.444 -0.515 -0.482 0.1386 0.9207 0.3647 1 C(13) Bbb -0.0070 -0.945 -0.337 -0.315 0.2934 -0.3899 0.8728 Bcc 0.0178 2.389 0.853 0.797 0.9459 -0.0139 -0.3242 Baa -0.0079 -4.221 -1.506 -1.408 0.0995 0.9269 -0.3619 2 H(1) Bbb -0.0054 -2.866 -1.023 -0.956 -0.2538 0.3753 0.8915 Bcc 0.0133 7.087 2.529 2.364 0.9621 0.0032 0.2726 Baa -0.1163 -15.602 -5.567 -5.204 0.1602 -0.6197 0.7683 3 C(13) Bbb -0.1072 -14.391 -5.135 -4.800 0.5900 0.6841 0.4288 Bcc 0.2235 29.993 10.702 10.005 0.7913 -0.3847 -0.4752 Baa -0.0179 -9.548 -3.407 -3.185 0.6890 0.2777 0.6695 4 H(1) Bbb -0.0079 -4.234 -1.511 -1.412 -0.5645 -0.3737 0.7360 Bcc 0.0258 13.782 4.918 4.597 -0.4546 0.8850 0.1006 Baa -0.0182 -9.688 -3.457 -3.232 0.4576 0.8866 0.0670 5 H(1) Bbb -0.0020 -1.065 -0.380 -0.355 0.8318 -0.4535 0.3201 Bcc 0.0202 10.753 3.837 3.587 -0.3142 0.0908 0.9450 Baa -0.3489 -46.817 -16.705 -15.616 0.9776 -0.1932 -0.0839 6 C(13) Bbb -0.3179 -42.653 -15.220 -14.228 0.1434 0.9024 -0.4063 Bcc 0.6667 89.470 31.925 29.844 0.1542 0.3851 0.9099 Baa -0.7573 54.801 19.554 18.280 0.1535 0.8999 -0.4083 7 O(17) Bbb -0.6424 46.487 16.588 15.506 0.9848 -0.1055 0.1378 Bcc 1.3998 -101.287 -36.142 -33.786 -0.0809 0.4232 0.9024 Baa -0.0062 0.448 0.160 0.150 0.2937 0.5669 0.7697 8 O(17) Bbb 0.0004 -0.031 -0.011 -0.010 -0.3880 0.8066 -0.4460 Bcc 0.0058 -0.417 -0.149 -0.139 0.8736 0.1676 -0.4568 Baa -0.0047 0.343 0.123 0.115 -0.5417 -0.2967 0.7865 9 O(17) Bbb -0.0034 0.249 0.089 0.083 -0.5323 0.8452 -0.0478 Bcc 0.0082 -0.592 -0.211 -0.197 0.6506 0.4446 0.6157 Baa -0.0011 -0.574 -0.205 -0.192 -0.0309 0.5022 0.8642 10 H(1) Bbb -0.0009 -0.500 -0.178 -0.167 0.2013 0.8500 -0.4868 Bcc 0.0020 1.074 0.383 0.358 0.9790 -0.1589 0.1273 Baa -0.0063 0.458 0.163 0.153 0.2829 0.1602 0.9457 11 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.5146 0.8574 0.0087 Bcc 0.0077 -0.560 -0.200 -0.187 0.8094 0.4891 -0.3250 Baa -0.0027 -1.418 -0.506 -0.473 -0.4666 0.6660 -0.5820 12 H(1) Bbb -0.0024 -1.265 -0.451 -0.422 -0.2184 0.5509 0.8055 Bcc 0.0050 2.683 0.957 0.895 0.8571 0.5030 -0.1116 --------------------------------------------------------------------------------- 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 --- -3.7770 -0.0009 -0.0004 0.0007 4.2565 5.9840 Low frequencies --- 57.5008 102.8676 142.0136 Diagonal vibrational polarizability: 37.6896102 34.4544111 37.0753913 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 -- 57.4654 102.8655 142.0107 Red. masses -- 6.3347 6.7303 3.9506 Frc consts -- 0.0123 0.0420 0.0469 IR Inten -- 2.6280 2.7699 3.2046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.09 0.04 0.03 0.16 0.03 0.03 -0.05 2 1 0.09 -0.14 0.09 0.14 0.02 0.15 0.18 0.02 -0.06 3 6 0.02 -0.24 0.17 0.00 0.06 0.23 0.03 -0.08 0.11 4 1 0.03 -0.19 0.40 -0.15 0.11 0.48 0.01 -0.02 0.39 5 1 0.07 -0.46 0.15 0.16 -0.22 0.18 0.02 -0.36 0.08 6 6 0.02 -0.08 0.03 -0.08 0.34 -0.16 0.05 0.14 -0.03 7 8 0.10 0.32 -0.20 -0.08 -0.27 -0.15 0.03 -0.04 0.01 8 8 0.03 0.01 -0.02 -0.06 -0.04 0.04 0.03 0.15 -0.19 9 8 0.01 0.16 -0.15 0.05 -0.03 -0.26 0.03 -0.18 0.18 10 1 0.17 0.19 -0.19 0.17 0.01 -0.28 -0.03 -0.53 -0.20 11 8 -0.19 -0.11 0.12 0.08 0.02 0.16 -0.18 0.05 -0.03 12 1 -0.19 -0.05 0.04 0.16 -0.04 0.07 -0.31 0.22 0.03 4 5 6 A A A Frequencies -- 191.2095 246.3879 308.1508 Red. masses -- 7.2744 1.1241 2.8535 Frc consts -- 0.1567 0.0402 0.1596 IR Inten -- 1.6212 57.8298 35.7767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.23 -0.08 0.00 0.00 0.01 -0.03 0.04 0.05 2 1 -0.10 -0.35 -0.08 -0.02 0.03 0.01 -0.14 0.11 0.06 3 6 -0.05 -0.10 -0.17 0.00 0.01 -0.01 0.06 0.01 -0.10 4 1 -0.35 -0.08 -0.08 -0.01 0.00 -0.06 0.02 -0.02 -0.24 5 1 0.01 -0.14 -0.18 0.00 0.06 -0.01 0.14 0.17 -0.09 6 6 0.12 0.39 -0.22 0.00 -0.01 0.00 0.10 0.04 -0.08 7 8 -0.04 -0.01 0.23 0.00 0.00 0.00 0.06 0.00 0.05 8 8 0.12 -0.06 -0.05 -0.01 -0.02 0.04 -0.04 -0.04 0.16 9 8 -0.06 0.23 0.11 -0.02 0.04 0.03 0.09 -0.10 -0.11 10 1 0.05 0.29 0.11 0.50 -0.38 -0.74 -0.02 0.07 0.14 11 8 -0.04 -0.18 0.07 0.02 -0.01 -0.03 -0.17 0.02 -0.02 12 1 -0.08 -0.20 0.17 -0.12 0.07 0.16 -0.60 0.37 0.45 7 8 9 A A A Frequencies -- 376.6390 392.8602 417.0742 Red. masses -- 7.5091 1.3763 3.1436 Frc consts -- 0.6276 0.1252 0.3222 IR Inten -- 2.3875 122.5094 25.7362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.04 -0.01 -0.01 0.05 0.04 -0.08 0.01 2 1 -0.14 0.05 -0.03 -0.01 -0.01 0.05 0.17 -0.06 0.00 3 6 0.11 -0.09 0.00 0.02 0.04 -0.03 -0.03 0.16 0.08 4 1 0.25 -0.01 0.33 -0.02 0.01 -0.16 -0.18 0.06 -0.36 5 1 0.09 -0.41 -0.03 0.06 0.19 -0.02 -0.18 0.62 0.14 6 6 0.30 0.01 -0.04 0.05 0.02 -0.01 0.01 0.10 0.21 7 8 0.30 -0.06 0.00 0.05 -0.01 0.00 0.13 -0.07 -0.13 8 8 -0.28 -0.05 -0.02 -0.02 0.01 0.03 0.02 -0.05 -0.07 9 8 -0.38 0.03 0.00 0.00 -0.02 0.00 -0.07 0.04 0.03 10 1 -0.28 0.04 -0.05 0.10 -0.11 -0.15 -0.10 0.10 0.12 11 8 0.12 0.10 0.04 -0.11 -0.01 0.03 -0.06 -0.10 -0.05 12 1 0.09 -0.02 0.26 0.42 -0.25 -0.79 -0.32 0.13 0.19 10 11 12 A A A Frequencies -- 585.5604 629.4295 808.0615 Red. masses -- 3.7305 5.7268 2.1160 Frc consts -- 0.7536 1.3368 0.8140 IR Inten -- 8.2682 34.7497 10.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 -0.21 -0.04 0.11 -0.04 0.00 0.02 2 1 0.31 0.07 0.22 -0.51 -0.04 0.14 -0.12 -0.12 0.02 3 6 0.16 0.04 0.07 -0.15 -0.13 -0.06 -0.04 0.25 -0.05 4 1 0.11 -0.03 -0.27 -0.23 -0.16 -0.19 -0.12 0.39 0.66 5 1 0.57 0.37 0.06 -0.26 0.07 -0.02 0.12 -0.48 -0.14 6 6 0.00 -0.07 -0.17 0.05 0.07 0.08 0.04 -0.09 -0.02 7 8 -0.09 0.05 0.07 0.10 -0.03 -0.03 0.03 0.00 0.01 8 8 -0.07 0.11 -0.09 -0.10 0.35 0.04 0.00 0.01 -0.01 9 8 -0.11 0.00 0.00 0.14 -0.04 -0.04 0.03 0.00 0.00 10 1 -0.21 0.00 0.05 -0.14 -0.15 -0.03 0.00 -0.01 0.00 11 8 0.04 -0.16 -0.08 0.15 -0.17 -0.08 -0.02 -0.12 0.01 12 1 -0.16 0.12 -0.04 0.09 -0.30 0.22 -0.08 -0.01 0.00 13 14 15 A A A Frequencies -- 916.7354 993.0061 1033.1018 Red. masses -- 4.9848 3.3817 3.3447 Frc consts -- 2.4682 1.9647 2.1032 IR Inten -- 3.7971 40.5305 7.3549 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.07 0.23 -0.11 0.02 -0.10 0.08 -0.16 2 1 -0.21 -0.13 -0.04 0.21 -0.01 0.03 -0.20 0.01 -0.14 3 6 0.31 -0.04 -0.23 -0.13 -0.01 -0.05 0.02 0.07 0.16 4 1 0.54 0.07 0.19 -0.75 -0.01 0.09 0.60 0.03 -0.12 5 1 0.28 -0.35 -0.24 -0.20 -0.17 -0.06 -0.36 0.25 0.21 6 6 -0.18 0.16 0.28 0.02 -0.05 -0.01 0.04 -0.02 -0.11 7 8 -0.08 -0.01 -0.05 0.01 0.00 0.00 -0.01 0.01 0.01 8 8 0.01 0.10 0.09 0.11 0.14 0.13 0.19 0.08 0.08 9 8 -0.10 -0.05 -0.05 -0.17 -0.08 -0.07 -0.14 -0.08 -0.06 10 1 -0.05 -0.03 -0.05 -0.02 0.01 -0.04 0.07 0.01 -0.07 11 8 -0.02 -0.09 0.03 0.01 0.07 -0.01 -0.02 -0.10 0.04 12 1 -0.05 0.03 -0.07 -0.05 0.30 -0.17 0.06 -0.33 0.16 16 17 18 A A A Frequencies -- 1072.1081 1119.7789 1195.2176 Red. masses -- 5.7869 1.9394 1.5735 Frc consts -- 3.9190 1.4328 1.3244 IR Inten -- 54.8919 114.3383 26.4095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.06 0.31 0.05 0.18 0.09 0.00 0.17 -0.07 2 1 -0.16 0.08 0.28 0.13 0.03 0.09 0.51 0.47 -0.10 3 6 -0.03 -0.05 -0.10 -0.10 -0.05 -0.09 -0.02 -0.04 -0.04 4 1 -0.15 -0.02 0.07 0.40 -0.03 -0.04 -0.44 -0.05 -0.04 5 1 0.62 -0.08 -0.16 -0.58 -0.13 -0.05 0.34 0.00 -0.07 6 6 -0.02 0.04 0.09 0.01 0.02 -0.01 -0.01 0.00 0.03 7 8 0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.31 -0.08 -0.12 0.02 -0.04 -0.04 0.00 0.00 0.01 9 8 -0.13 -0.07 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 10 1 0.19 0.13 0.02 0.04 0.04 0.02 0.01 0.00 -0.01 11 8 0.01 0.12 -0.08 0.03 -0.10 0.05 -0.02 -0.09 0.05 12 1 0.06 -0.06 0.08 -0.16 0.49 -0.32 0.07 -0.33 0.18 19 20 21 A A A Frequencies -- 1280.5409 1303.7133 1387.7840 Red. masses -- 1.4114 1.2954 1.1305 Frc consts -- 1.3636 1.2972 1.2828 IR Inten -- 29.5603 67.5022 18.3547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 -0.02 0.03 -0.09 0.06 -0.04 0.02 2 1 0.54 -0.02 -0.03 -0.30 -0.15 -0.08 -0.40 0.67 0.07 3 6 -0.15 0.02 -0.02 -0.07 -0.02 0.06 -0.03 0.02 0.00 4 1 0.69 0.03 -0.09 -0.02 -0.05 -0.11 0.12 -0.01 -0.10 5 1 0.35 -0.15 -0.09 0.66 0.07 -0.01 0.02 -0.13 -0.02 6 6 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.03 0.03 0.01 0.00 0.01 0.03 -0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 10 1 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 -0.48 -0.28 -0.14 11 8 -0.01 0.03 -0.02 0.04 -0.03 0.04 -0.01 0.00 0.02 12 1 0.04 -0.14 0.10 -0.14 0.52 -0.32 0.02 -0.06 0.02 22 23 24 A A A Frequencies -- 1406.2220 1433.1093 1470.2287 Red. masses -- 1.1737 1.1033 1.6842 Frc consts -- 1.3675 1.3350 2.1450 IR Inten -- 68.2305 10.9708 12.3672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 0.00 -0.05 -0.01 0.17 0.13 0.03 2 1 0.36 -0.33 -0.04 -0.01 0.30 -0.01 -0.45 -0.55 0.08 3 6 0.03 -0.02 -0.02 -0.02 -0.05 -0.05 -0.09 -0.04 -0.01 4 1 -0.07 0.03 0.18 0.13 0.12 0.64 0.07 0.00 0.17 5 1 -0.08 0.18 0.02 0.03 0.65 0.03 0.20 0.23 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.04 -0.02 0.04 -0.01 0.01 -0.01 0.00 -0.02 0.00 9 8 0.01 0.04 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 10 1 -0.68 -0.40 -0.20 0.12 0.07 0.04 -0.13 -0.08 -0.05 11 8 0.01 0.01 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.04 12 1 -0.02 0.10 -0.06 -0.02 0.08 -0.04 0.10 -0.45 0.25 25 26 27 A A A Frequencies -- 1970.3017 3023.6764 3066.1492 Red. masses -- 13.2016 1.0848 1.0576 Frc consts -- 30.1956 5.8432 5.8581 IR Inten -- 183.5143 39.5670 2.1731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 2 1 0.01 0.01 0.00 0.07 -0.01 0.99 0.00 0.00 0.03 3 6 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.05 -0.05 4 1 -0.01 -0.02 0.02 0.00 0.02 0.00 -0.02 0.65 -0.16 5 1 0.10 -0.01 -0.01 0.00 0.01 -0.06 0.07 -0.09 0.73 6 6 0.76 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.54 0.00 -0.20 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 0.01 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3129.2178 3830.4168 3885.3735 Red. masses -- 1.1044 1.0684 1.0657 Frc consts -- 6.3718 9.2358 9.4790 IR Inten -- 2.5592 50.2285 60.8722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.72 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.06 -0.66 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 -0.02 0.05 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.31 -0.73 0.61 0.00 0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.02 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.79 -0.49 -0.36 ------------------- - 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 -- 216.855621429.766461568.84160 X 0.99992 0.00438 0.01165 Y -0.00448 0.99996 0.00819 Z -0.01161 -0.00824 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39941 0.06058 0.05521 Rotational constants (GHZ): 8.32232 1.26226 1.15037 Zero-point vibrational energy 225941.1 (Joules/Mol) 54.00121 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.68 148.00 204.32 275.11 354.50 (Kelvin) 443.36 541.90 565.24 600.08 842.49 905.61 1162.62 1318.98 1428.71 1486.40 1542.52 1611.11 1719.65 1842.41 1875.75 1996.71 2023.24 2061.92 2115.33 2834.82 4350.39 4411.50 4502.24 5511.11 5590.18 Zero-point correction= 0.086056 (Hartree/Particle) Thermal correction to Energy= 0.094142 Thermal correction to Enthalpy= 0.095086 Thermal correction to Gibbs Free Energy= 0.052512 Sum of electronic and zero-point Energies= -418.010433 Sum of electronic and thermal Energies= -418.002347 Sum of electronic and thermal Enthalpies= -418.001403 Sum of electronic and thermal Free Energies= -418.043977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.075 26.872 89.605 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.678 Vibrational 57.297 20.911 20.686 Vibration 1 0.596 1.975 4.542 Vibration 2 0.605 1.947 3.399 Vibration 3 0.615 1.911 2.777 Vibration 4 0.634 1.852 2.216 Vibration 5 0.661 1.769 1.756 Vibration 6 0.698 1.658 1.372 Vibration 7 0.747 1.520 1.053 Vibration 8 0.760 1.485 0.989 Vibration 9 0.780 1.433 0.902 Vibration 10 0.943 1.063 0.475 Q Log10(Q) Ln(Q) Total Bot 0.702044D-24 -24.153635 -55.615801 Total V=0 0.268831D+16 15.429479 35.527689 Vib (Bot) 0.332372D-37 -37.478375 -86.297147 Vib (Bot) 1 0.359455D+01 0.555645 1.279419 Vib (Bot) 2 0.199399D+01 0.299722 0.690136 Vib (Bot) 3 0.143105D+01 0.155656 0.358410 Vib (Bot) 4 0.104625D+01 0.019634 0.045208 Vib (Bot) 5 0.793479D+00 -0.100464 -0.231328 Vib (Bot) 6 0.614295D+00 -0.211623 -0.487280 Vib (Bot) 7 0.481175D+00 -0.317697 -0.731524 Vib (Bot) 8 0.456047D+00 -0.340990 -0.785159 Vib (Bot) 9 0.421942D+00 -0.374747 -0.862887 Vib (Bot) 10 0.258782D+00 -0.587065 -1.351768 Vib (V=0) 0.127274D+03 2.104740 4.846342 Vib (V=0) 1 0.412916D+01 0.615862 1.418074 Vib (V=0) 2 0.255572D+01 0.407513 0.938334 Vib (V=0) 3 0.201589D+01 0.304466 0.701059 Vib (V=0) 4 0.165958D+01 0.219999 0.506566 Vib (V=0) 5 0.143788D+01 0.157721 0.363166 Vib (V=0) 6 0.129206D+01 0.111282 0.256237 Vib (V=0) 7 0.119392D+01 0.076976 0.177245 Vib (V=0) 8 0.117674D+01 0.070681 0.162749 Vib (V=0) 9 0.115424D+01 0.062298 0.143446 Vib (V=0) 10 0.106300D+01 0.026533 0.061095 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.249663D+06 5.397354 12.427867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000130 -0.000000309 0.000000003 2 1 -0.000000508 0.000000151 0.000000222 3 6 0.000000094 0.000000200 -0.000000218 4 1 -0.000000191 0.000000792 -0.000000805 5 1 0.000000340 0.000000025 -0.000000523 6 6 -0.000000905 0.000000129 -0.000000252 7 8 -0.000000920 0.000000847 -0.000000120 8 8 0.000000835 0.000000047 -0.000000061 9 8 0.000000891 -0.000000277 0.000000113 10 1 0.000000459 -0.000000372 -0.000000160 11 8 0.000000112 -0.000000488 0.000000686 12 1 -0.000000078 -0.000000744 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001114 RMS 0.000000506 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000440 RMS 0.000000121 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 --- 0.00152 0.00246 0.00396 0.00781 0.01301 Eigenvalues --- 0.03633 0.04161 0.05437 0.07296 0.08809 Eigenvalues --- 0.09643 0.11551 0.15386 0.16134 0.17766 Eigenvalues --- 0.18896 0.19848 0.20257 0.26387 0.27427 Eigenvalues --- 0.31253 0.32356 0.32748 0.34013 0.34311 Eigenvalues --- 0.42715 0.44357 0.52613 0.54471 1.01019 Angle between quadratic step and forces= 79.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000793 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 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 R2 2.85920 0.00000 0.00000 0.00000 0.00000 2.85920 R3 2.66997 0.00000 0.00000 0.00000 0.00000 2.66997 R4 2.61906 0.00000 0.00000 0.00000 0.00000 2.61906 R5 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.86222 0.00000 0.00000 0.00000 0.00000 2.86222 R8 2.21688 0.00000 0.00000 0.00000 0.00000 2.21688 R9 2.69268 0.00000 0.00000 0.00000 0.00000 2.69268 R10 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 R11 1.81257 0.00000 0.00000 0.00000 0.00000 1.81257 A1 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A2 1.89191 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A4 1.83870 0.00000 0.00000 0.00000 0.00000 1.83870 A5 1.88848 0.00000 0.00000 0.00000 0.00000 1.88848 A6 1.96228 0.00000 0.00000 0.00000 0.00000 1.96228 A7 1.91759 0.00000 0.00000 0.00000 0.00000 1.91759 A8 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A9 1.94915 0.00000 0.00000 0.00000 0.00000 1.94914 A10 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A11 1.85113 0.00000 0.00000 0.00000 0.00000 1.85113 A12 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A13 2.23070 0.00000 0.00000 0.00000 0.00000 2.23070 A14 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A15 1.77027 0.00000 0.00000 0.00000 0.00000 1.77027 A16 1.89707 0.00000 0.00000 0.00000 0.00000 1.89708 D1 -1.13715 0.00000 0.00000 0.00000 0.00000 -1.13714 D2 3.04713 0.00000 0.00000 0.00000 0.00000 3.04713 D3 0.91191 0.00000 0.00000 0.00000 0.00000 0.91192 D4 0.91105 0.00000 0.00000 0.00000 0.00000 0.91106 D5 -1.18786 0.00000 0.00000 0.00000 0.00000 -1.18786 D6 2.96011 0.00000 0.00000 0.00000 0.00000 2.96012 D7 3.01329 0.00000 0.00000 0.00000 0.00000 3.01330 D8 0.91438 0.00000 0.00000 0.00000 0.00000 0.91438 D9 -1.22083 0.00000 0.00000 0.00000 0.00000 -1.22083 D10 -1.00138 0.00000 0.00000 0.00000 0.00000 -1.00138 D11 -3.08525 0.00000 0.00000 0.00000 0.00000 -3.08526 D12 1.14492 0.00000 0.00000 0.00000 0.00000 1.14491 D13 0.93433 0.00000 0.00000 0.00001 0.00001 0.93434 D14 3.07277 0.00000 0.00000 0.00001 0.00001 3.07278 D15 -1.18714 0.00000 0.00000 0.00001 0.00001 -1.18713 D16 2.71334 0.00000 0.00000 -0.00003 -0.00003 2.71331 D17 -1.48115 0.00000 0.00000 -0.00003 -0.00003 -1.48118 D18 0.57182 0.00000 0.00000 -0.00003 -0.00003 0.57179 D19 1.93995 0.00000 0.00000 0.00000 0.00000 1.93995 Item Value Threshold Converged? 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NY Job cpu time: 0 days 13 hours 25 minutes 5.4 seconds. File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 23:11:36 2016.