Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417761/Gau-28263.inp" -scrdir="/scratch/webmo-13362/417761/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28264. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C3H6O3 (S)-Lactic Acid ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 C 1 B8 2 A7 3 D6 0 O 9 B9 1 A8 2 D7 0 O 9 B10 1 A9 2 D8 0 H 11 B11 9 A10 1 D9 0 Variables: B1 1.41549 B2 0.94409 B3 1.12921 B4 1.53833 B5 1.11416 B6 1.11418 B7 1.11434 B8 1.52115 B9 1.20711 B10 1.34247 B11 0.9713 A1 108.09448 A2 107.72434 A3 108.4919 A4 110.74026 A5 111.12806 A6 111.3526 A7 108.26927 A8 125.00594 A9 113.21545 A10 102.59779 D1 95.36911 D2 -143.55272 D3 -56.43076 D4 63.57685 D5 -175.90962 D6 -21.77086 D7 5.40717 D8 -178.40612 D9 -176.74576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4155 estimate D2E/DX2 ! ! R2 R(1,4) 1.1292 estimate D2E/DX2 ! ! R3 R(1,5) 1.5383 estimate D2E/DX2 ! ! R4 R(1,9) 1.5212 estimate D2E/DX2 ! ! R5 R(2,3) 0.9441 estimate D2E/DX2 ! ! R6 R(5,6) 1.1142 estimate D2E/DX2 ! ! R7 R(5,7) 1.1142 estimate D2E/DX2 ! ! R8 R(5,8) 1.1143 estimate D2E/DX2 ! ! R9 R(9,10) 1.2071 estimate D2E/DX2 ! ! R10 R(9,11) 1.3425 estimate D2E/DX2 ! ! R11 R(11,12) 0.9713 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.7243 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.4919 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.2693 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.7007 estimate D2E/DX2 ! ! A5 A(4,1,9) 108.4921 estimate D2E/DX2 ! ! A6 A(5,1,9) 112.0174 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.0945 estimate D2E/DX2 ! ! A8 A(1,5,6) 110.7403 estimate D2E/DX2 ! ! A9 A(1,5,7) 111.1281 estimate D2E/DX2 ! ! A10 A(1,5,8) 111.3526 estimate D2E/DX2 ! ! A11 A(6,5,7) 107.9759 estimate D2E/DX2 ! ! A12 A(6,5,8) 107.4384 estimate D2E/DX2 ! ! A13 A(7,5,8) 108.0506 estimate D2E/DX2 ! ! A14 A(1,9,10) 125.0059 estimate D2E/DX2 ! ! A15 A(1,9,11) 113.2154 estimate D2E/DX2 ! ! A16 A(10,9,11) 121.6664 estimate D2E/DX2 ! ! A17 A(9,11,12) 102.5978 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 95.3691 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -143.5527 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -21.7709 estimate D2E/DX2 ! ! D4 D(2,1,5,6) -56.4308 estimate D2E/DX2 ! ! D5 D(2,1,5,7) 63.5769 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -175.9096 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 62.1627 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -177.8297 estimate D2E/DX2 ! ! D9 D(4,1,5,8) -57.3161 estimate D2E/DX2 ! ! D10 D(9,1,5,6) -175.8893 estimate D2E/DX2 ! ! D11 D(9,1,5,7) -55.8817 estimate D2E/DX2 ! ! D12 D(9,1,5,8) 64.6319 estimate D2E/DX2 ! ! D13 D(2,1,9,10) 5.4072 estimate D2E/DX2 ! ! D14 D(2,1,9,11) -178.4061 estimate D2E/DX2 ! ! D15 D(4,1,9,10) -111.2377 estimate D2E/DX2 ! ! D16 D(4,1,9,11) 64.949 estimate D2E/DX2 ! ! D17 D(5,1,9,10) 124.9963 estimate D2E/DX2 ! ! D18 D(5,1,9,11) -58.817 estimate D2E/DX2 ! ! D19 D(1,9,11,12) -176.7458 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.4154 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.415494 3 1 0 0.897401 0.000000 1.708714 4 1 0 -0.100647 -1.070891 -0.343775 5 6 0 -1.173547 0.866709 -0.487913 6 1 0 -2.137312 0.499201 -0.066657 7 1 0 -1.044999 1.928787 -0.176694 8 1 0 -1.262938 0.840697 -1.598352 9 6 0 1.341448 0.535750 -0.476856 10 8 0 2.273235 0.807561 0.240784 11 8 0 1.436351 0.610605 -1.813875 12 1 0 2.350261 0.912341 -1.944822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415494 0.000000 3 H 1.930034 0.944090 0.000000 4 H 1.129212 2.062029 2.521035 0.000000 5 C 1.538329 2.398198 3.140889 2.219502 0.000000 6 H 2.195848 2.648410 3.551144 2.586502 1.114164 7 H 2.200787 2.710591 3.323838 3.149252 1.114177 8 H 2.203750 3.374174 4.038629 2.564967 1.114335 9 C 1.521152 2.380651 2.293670 2.163017 2.536702 10 O 2.424403 2.683224 2.167923 3.083116 3.523465 11 O 2.392924 3.586749 3.615514 2.711270 2.938594 12 H 3.184089 4.200930 4.036272 3.536030 3.813383 6 7 8 9 10 6 H 0.000000 7 H 1.802490 0.000000 8 H 1.796452 1.803482 0.000000 9 C 3.503051 2.779529 2.851942 0.000000 10 O 4.431989 3.527338 3.985980 1.207110 0.000000 11 O 3.979478 3.251933 2.717637 1.342472 2.227284 12 H 4.882263 3.960711 3.630479 1.820563 2.189472 11 12 11 O 0.000000 12 H 0.971299 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.686714 0.027636 0.410370 2 8 0 1.320622 -1.202555 0.113024 3 1 0 0.656433 -1.872226 0.071785 4 1 0 0.747080 0.184397 1.527018 5 6 0 1.407254 1.146753 -0.360899 6 1 0 2.493170 1.161456 -0.112042 7 1 0 1.308605 1.003836 -1.461460 8 1 0 0.992240 2.148566 -0.104237 9 6 0 -0.778554 -0.083717 0.017316 10 8 0 -1.314907 -1.090288 -0.377973 11 8 0 -1.470189 1.047581 0.227166 12 1 0 -2.374218 0.792040 -0.019520 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1631651 3.2831472 2.2065157 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3939251412 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.92D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.601113265 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21247 -19.15911 -19.14015 -10.33261 -10.26214 Alpha occ. eigenvalues -- -10.19449 -1.13080 -1.04254 -1.01905 -0.77309 Alpha occ. eigenvalues -- -0.67345 -0.60118 -0.53591 -0.50810 -0.49430 Alpha occ. eigenvalues -- -0.45480 -0.42957 -0.40556 -0.39355 -0.37770 Alpha occ. eigenvalues -- -0.34521 -0.33573 -0.29676 -0.27288 Alpha virt. eigenvalues -- -0.00585 0.06668 0.10094 0.12800 0.13223 Alpha virt. eigenvalues -- 0.16137 0.16651 0.20569 0.22954 0.24294 Alpha virt. eigenvalues -- 0.31870 0.37792 0.50294 0.52762 0.54584 Alpha virt. eigenvalues -- 0.57866 0.59774 0.64685 0.66898 0.70148 Alpha virt. eigenvalues -- 0.73869 0.75511 0.77240 0.81492 0.84836 Alpha virt. eigenvalues -- 0.86290 0.87552 0.90280 0.90983 0.94006 Alpha virt. eigenvalues -- 0.94698 0.99973 1.01202 1.04812 1.07565 Alpha virt. eigenvalues -- 1.12873 1.19291 1.24564 1.33032 1.35946 Alpha virt. eigenvalues -- 1.40819 1.47670 1.52294 1.61414 1.65525 Alpha virt. eigenvalues -- 1.72371 1.75046 1.77958 1.78636 1.83264 Alpha virt. eigenvalues -- 1.84675 1.85929 1.91921 1.94322 2.01287 Alpha virt. eigenvalues -- 2.04868 2.09067 2.16718 2.19167 2.26840 Alpha virt. eigenvalues -- 2.33061 2.38196 2.45434 2.48372 2.54303 Alpha virt. eigenvalues -- 2.58833 2.65850 2.73604 2.78115 2.90422 Alpha virt. eigenvalues -- 2.99106 3.10809 3.73060 3.90694 4.06736 Alpha virt. eigenvalues -- 4.22661 4.31612 4.57092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891878 0.276909 -0.042479 0.366231 0.338895 -0.024872 2 O 0.276909 8.252996 0.238672 -0.044647 -0.057963 -0.000554 3 H -0.042479 0.238672 0.361383 0.002717 0.007094 -0.000248 4 H 0.366231 -0.044647 0.002717 0.616423 -0.051331 -0.004741 5 C 0.338895 -0.057963 0.007094 -0.051331 5.148813 0.372061 6 H -0.024872 -0.000554 -0.000248 -0.004741 0.372061 0.541060 7 H -0.029509 0.002422 0.000129 0.004813 0.366531 -0.027949 8 H -0.021605 0.003360 -0.000272 0.002252 0.346810 -0.027755 9 C 0.306228 -0.030866 -0.004853 -0.048174 -0.024857 0.003748 10 O -0.074589 -0.012912 0.028893 -0.000084 0.000350 -0.000054 11 O -0.084257 0.001475 0.000942 0.003299 0.002484 0.000004 12 H 0.010036 -0.000127 -0.000138 -0.000546 -0.000342 0.000013 7 8 9 10 11 12 1 C -0.029509 -0.021605 0.306228 -0.074589 -0.084257 0.010036 2 O 0.002422 0.003360 -0.030866 -0.012912 0.001475 -0.000127 3 H 0.000129 -0.000272 -0.004853 0.028893 0.000942 -0.000138 4 H 0.004813 0.002252 -0.048174 -0.000084 0.003299 -0.000546 5 C 0.366531 0.346810 -0.024857 0.000350 0.002484 -0.000342 6 H -0.027949 -0.027755 0.003748 -0.000054 0.000004 0.000013 7 H 0.553405 -0.025261 -0.005484 0.000427 0.000159 -0.000115 8 H -0.025261 0.565537 -0.005052 0.000053 0.003833 -0.000036 9 C -0.005484 -0.005052 4.444282 0.571255 0.250305 -0.005870 10 O 0.000427 0.000053 0.571255 8.033893 -0.091126 0.014450 11 O 0.000159 0.003833 0.250305 -0.091126 8.249628 0.215239 12 H -0.000115 -0.000036 -0.005870 0.014450 0.215239 0.353859 Mulliken charges: 1 1 C 0.087133 2 O -0.628765 3 H 0.408161 4 H 0.153788 5 C -0.448545 6 H 0.169287 7 H 0.160431 8 H 0.158136 9 C 0.549339 10 O -0.470556 11 O -0.551984 12 H 0.413576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240921 2 O -0.220604 5 C 0.039309 9 C 0.549339 10 O -0.470556 11 O -0.138408 Electronic spatial extent (au): = 563.3587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2249 Y= 1.5424 Z= 0.5325 Tot= 2.0403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0341 YY= -36.5641 ZZ= -34.6413 XY= -0.0369 XZ= -0.2247 YZ= -1.5786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0457 YY= -1.4843 ZZ= 0.4385 XY= -0.0369 XZ= -0.2247 YZ= -1.5786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.7295 YYY= -10.8127 ZZZ= 0.1591 XYY= 0.7873 XXY= 12.0449 XXZ= 0.0898 XZZ= -1.6820 YZZ= -1.2687 YYZ= 0.4490 XYZ= 2.6137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8694 YYYY= -221.3695 ZZZZ= -62.2013 XXXY= -16.4229 XXXZ= 1.6150 YYYX= -11.5762 YYYZ= 0.6092 ZZZX= 1.3009 ZZZY= 0.8754 XXYY= -108.8307 XXZZ= -73.4160 YYZZ= -52.3243 XXYZ= -1.8584 YYXZ= -0.4894 ZZXY= -2.0754 N-N= 2.493939251412D+02 E-N=-1.304091452080D+03 KE= 3.406130477114D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004544923 -0.007677022 0.010872725 2 8 -0.031381170 0.000646509 -0.007091500 3 1 0.028673280 0.001408911 0.007537657 4 1 0.000999196 0.017035304 -0.003280544 5 6 -0.009906447 0.002901301 -0.009395810 6 1 0.012733384 0.002778600 -0.002448598 7 1 0.000181063 -0.012545508 -0.001656893 8 1 0.002455706 -0.000286792 0.012059664 9 6 -0.007286112 -0.010044733 -0.008533873 10 8 0.005781241 0.002547082 0.012136569 11 8 -0.002532933 0.000945276 -0.002531494 12 1 0.004827716 0.002291071 -0.007667903 ------------------------------------------------------------------- Cartesian Forces: Max 0.031381170 RMS 0.010019024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029596771 RMS 0.007002095 Search for a local minimum. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00259 0.00486 0.00964 0.01487 0.02453 Eigenvalues --- 0.04727 0.05400 0.05454 0.05475 0.08192 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17517 0.19649 0.24969 0.25000 0.28667 Eigenvalues --- 0.30256 0.30648 0.32145 0.32162 0.32163 Eigenvalues --- 0.43146 0.53112 0.56655 0.59041 1.01330 RFO step: Lambda=-8.03732263D-03 EMin= 2.58925678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05090349 RMS(Int)= 0.00214108 Iteration 2 RMS(Cart)= 0.00237911 RMS(Int)= 0.00066123 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00066119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67490 0.00045 0.00000 0.00102 0.00102 2.67591 R2 2.13390 -0.01525 0.00000 -0.04847 -0.04847 2.08543 R3 2.90702 -0.00774 0.00000 -0.02627 -0.02627 2.88075 R4 2.87456 0.00126 0.00000 0.00407 0.00407 2.87863 R5 1.78407 0.02960 0.00000 0.04946 0.04946 1.83353 R6 2.10546 -0.01286 0.00000 -0.03900 -0.03900 2.06647 R7 2.10549 -0.01240 0.00000 -0.03762 -0.03762 2.06787 R8 2.10579 -0.01221 0.00000 -0.03705 -0.03705 2.06874 R9 2.28111 0.01225 0.00000 0.01200 0.01200 2.29310 R10 2.53690 0.01050 0.00000 0.01828 0.01828 2.55518 R11 1.83549 0.00629 0.00000 0.01166 0.01166 1.84715 A1 1.88014 0.00395 0.00000 0.05468 0.05532 1.93547 A2 1.89354 -0.00133 0.00000 0.00815 0.00813 1.90167 A3 1.88966 0.00173 0.00000 0.02637 0.02630 1.91595 A4 1.94954 -0.00325 0.00000 -0.04637 -0.04725 1.90229 A5 1.89354 -0.00263 0.00000 -0.04042 -0.04176 1.85178 A6 1.95507 0.00181 0.00000 0.00242 0.00158 1.95665 A7 1.88660 -0.00311 0.00000 -0.01848 -0.01848 1.86812 A8 1.93278 -0.00364 0.00000 -0.02339 -0.02359 1.90919 A9 1.93955 -0.00264 0.00000 -0.01818 -0.01839 1.92116 A10 1.94347 -0.00058 0.00000 0.00071 0.00074 1.94420 A11 1.88453 0.00230 0.00000 0.00570 0.00526 1.88979 A12 1.87515 0.00283 0.00000 0.02158 0.02161 1.89677 A13 1.88584 0.00213 0.00000 0.01589 0.01592 1.90175 A14 2.18177 -0.00680 0.00000 -0.02446 -0.02626 2.15550 A15 1.97598 0.00019 0.00000 0.00277 0.00093 1.97691 A16 2.12348 0.00672 0.00000 0.02825 0.02636 2.14984 A17 1.79067 0.01267 0.00000 0.07538 0.07538 1.86605 D1 1.66450 0.00156 0.00000 0.03967 0.03995 1.70446 D2 -2.50547 -0.00080 0.00000 0.02056 0.02053 -2.48494 D3 -0.37997 0.00163 0.00000 0.04411 0.04386 -0.33611 D4 -0.98490 0.00076 0.00000 0.00667 0.00663 -0.97827 D5 1.10963 -0.00052 0.00000 -0.01372 -0.01350 1.09613 D6 -3.07020 -0.00001 0.00000 -0.00544 -0.00534 -3.07554 D7 1.08494 0.00283 0.00000 0.05145 0.05097 1.13591 D8 -3.10371 0.00156 0.00000 0.03106 0.03084 -3.07287 D9 -1.00036 0.00207 0.00000 0.03934 0.03900 -0.96136 D10 -3.06985 -0.00163 0.00000 -0.03285 -0.03273 -3.10257 D11 -0.97532 -0.00291 0.00000 -0.05323 -0.05285 -1.02817 D12 1.12804 -0.00239 0.00000 -0.04496 -0.04470 1.08334 D13 0.09437 0.00051 0.00000 -0.01857 -0.01835 0.07602 D14 -3.11377 0.00262 0.00000 0.09390 0.09314 -3.02063 D15 -1.94146 -0.00369 0.00000 -0.07580 -0.07487 -2.01634 D16 1.13357 -0.00157 0.00000 0.03667 0.03662 1.17019 D17 2.18160 0.00110 0.00000 0.01021 0.01053 2.19213 D18 -1.02655 0.00321 0.00000 0.12268 0.12202 -0.90453 D19 -3.08480 -0.00113 0.00000 -0.06522 -0.06663 3.13176 D20 -0.00725 0.00033 0.00000 0.04078 0.04219 0.03494 Item Value Threshold Converged? Maximum Force 0.029597 0.000450 NO RMS Force 0.007002 0.000300 NO Maximum Displacement 0.147427 0.001800 NO RMS Displacement 0.050876 0.001200 NO Predicted change in Energy=-4.314903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006574 -0.001158 0.026066 2 8 0 -0.033681 0.012758 1.441770 3 1 0 0.888293 0.029651 1.743575 4 1 0 -0.121058 -1.028742 -0.359693 5 6 0 -1.151885 0.856615 -0.499648 6 1 0 -2.096985 0.492654 -0.087193 7 1 0 -1.017774 1.896050 -0.184978 8 1 0 -1.209110 0.820273 -1.592276 9 6 0 1.349050 0.487046 -0.468296 10 8 0 2.273837 0.756346 0.269760 11 8 0 1.403401 0.643993 -1.810200 12 1 0 2.301740 0.965274 -2.022837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416031 0.000000 3 H 1.936898 0.970261 0.000000 4 H 1.103560 2.082697 2.561781 0.000000 5 C 1.524430 2.394071 3.142967 2.153314 0.000000 6 H 2.150928 2.612518 3.532416 2.508623 1.093526 7 H 2.160200 2.676105 3.291786 3.064153 1.094271 8 H 2.177125 3.352483 4.018965 2.474262 1.094728 9 C 1.523304 2.405254 2.305185 2.114386 2.528289 10 O 2.415259 2.692799 2.149406 3.052584 3.512494 11 O 2.403357 3.610951 3.643085 2.688120 2.879625 12 H 3.234240 4.285437 4.130263 3.551351 3.776167 6 7 8 9 10 6 H 0.000000 7 H 1.773070 0.000000 8 H 1.777900 1.781682 0.000000 9 C 3.467049 2.769011 2.813993 0.000000 10 O 4.393294 3.512893 3.949960 1.213458 0.000000 11 O 3.904402 3.173497 2.627504 1.352144 2.257547 12 H 4.828961 3.906820 3.540123 1.884918 2.302266 11 12 11 O 0.000000 12 H 0.977471 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.690896 0.034751 0.402514 2 8 0 1.384657 -1.158603 0.086689 3 1 0 0.721982 -1.864525 0.023894 4 1 0 0.731967 0.238829 1.486262 5 6 0 1.336225 1.195592 -0.345742 6 1 0 2.399996 1.241552 -0.096587 7 1 0 1.242872 1.044716 -1.425534 8 1 0 0.872016 2.150332 -0.078511 9 6 0 -0.784703 -0.120206 0.057475 10 8 0 -1.273346 -1.155526 -0.344795 11 8 0 -1.487867 1.026952 0.191200 12 1 0 -2.410884 0.825685 -0.059761 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1260959 3.3262916 2.1977113 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3392561458 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.97D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999847 0.001896 -0.001838 -0.017282 Ang= 2.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.604635346 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001435045 -0.002815030 0.002994091 2 8 -0.002402512 -0.001650625 -0.004591779 3 1 0.003441231 0.001207246 0.000034887 4 1 -0.000699176 -0.000899609 0.000518437 5 6 -0.002492443 0.002068964 -0.002812699 6 1 0.000292619 -0.000320371 0.000744845 7 1 -0.000354913 0.000266517 0.000257758 8 1 0.000500532 -0.000255067 0.000841389 9 6 -0.000977624 0.009726252 -0.000906050 10 8 0.001331585 -0.003742589 0.000040385 11 8 0.001024897 -0.003037725 0.001668272 12 1 -0.001099240 -0.000547964 0.001210464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009726252 RMS 0.002426845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004579847 RMS 0.001498981 Search for a local minimum. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.52D-03 DEPred=-4.31D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4631D-01 Trust test= 8.16D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00488 0.01187 0.01481 0.02455 Eigenvalues --- 0.05118 0.05441 0.05501 0.05685 0.07948 Eigenvalues --- 0.15401 0.16000 0.16000 0.16000 0.16408 Eigenvalues --- 0.17985 0.19911 0.24703 0.25008 0.28962 Eigenvalues --- 0.30175 0.30518 0.31402 0.32162 0.32224 Eigenvalues --- 0.43483 0.53256 0.55692 0.57457 1.01008 RFO step: Lambda=-2.03161270D-03 EMin= 2.58947135D-03 Quartic linear search produced a step of -0.11004. Iteration 1 RMS(Cart)= 0.05656339 RMS(Int)= 0.00389497 Iteration 2 RMS(Cart)= 0.00418118 RMS(Int)= 0.00234982 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00234981 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00234981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67591 -0.00458 -0.00011 -0.00906 -0.00917 2.66674 R2 2.08543 0.00073 0.00533 -0.01803 -0.01269 2.07273 R3 2.88075 0.00287 0.00289 -0.00200 0.00089 2.88165 R4 2.87863 0.00036 -0.00045 0.00276 0.00232 2.88094 R5 1.83353 0.00330 -0.00544 0.02556 0.02012 1.85365 R6 2.06647 0.00013 0.00429 -0.01584 -0.01154 2.05492 R7 2.06787 0.00028 0.00414 -0.01485 -0.01071 2.05716 R8 2.06874 -0.00086 0.00408 -0.01778 -0.01370 2.05503 R9 2.29310 0.00021 -0.00132 0.00517 0.00385 2.29695 R10 2.55518 -0.00328 -0.00201 0.00242 0.00041 2.55559 R11 1.84715 -0.00145 -0.00128 0.00240 0.00112 1.84827 A1 1.93547 -0.00009 -0.00609 0.01713 0.01099 1.94646 A2 1.90167 0.00109 -0.00089 0.00767 0.00678 1.90845 A3 1.91595 -0.00236 -0.00289 -0.00273 -0.00566 1.91029 A4 1.90229 -0.00066 0.00520 -0.01877 -0.01346 1.88883 A5 1.85178 0.00038 0.00460 -0.01264 -0.00787 1.84391 A6 1.95665 0.00163 -0.00017 0.00917 0.00908 1.96573 A7 1.86812 -0.00189 0.00203 -0.01816 -0.01613 1.85199 A8 1.90919 -0.00109 0.00260 -0.01689 -0.01431 1.89488 A9 1.92116 0.00064 0.00202 -0.00388 -0.00186 1.91930 A10 1.94420 -0.00058 -0.00008 -0.00222 -0.00232 1.94189 A11 1.88979 0.00003 -0.00058 0.00080 0.00021 1.89000 A12 1.89677 0.00082 -0.00238 0.01297 0.01057 1.90733 A13 1.90175 0.00021 -0.00175 0.00961 0.00786 1.90962 A14 2.15550 -0.00004 0.00289 -0.00836 -0.01456 2.14095 A15 1.97691 -0.00026 -0.00010 0.00237 -0.00697 1.96994 A16 2.14984 0.00046 -0.00290 0.01573 0.00328 2.15313 A17 1.86605 -0.00171 -0.00829 0.02185 0.01356 1.87961 D1 1.70446 0.00039 -0.00440 0.05057 0.04611 1.75056 D2 -2.48494 0.00022 -0.00226 0.04285 0.04063 -2.44431 D3 -0.33611 0.00142 -0.00483 0.05750 0.05271 -0.28340 D4 -0.97827 -0.00038 -0.00073 0.00235 0.00164 -0.97663 D5 1.09613 -0.00062 0.00149 -0.00933 -0.00782 1.08830 D6 -3.07554 -0.00032 0.00059 -0.00131 -0.00071 -3.07625 D7 1.13591 -0.00023 -0.00561 0.01650 0.01092 1.14683 D8 -3.07287 -0.00047 -0.00339 0.00482 0.00145 -3.07142 D9 -0.96136 -0.00016 -0.00429 0.01284 0.00857 -0.95279 D10 -3.10257 0.00079 0.00360 -0.00550 -0.00194 -3.10452 D11 -1.02817 0.00055 0.00582 -0.01718 -0.01141 -1.03959 D12 1.08334 0.00086 0.00492 -0.00916 -0.00429 1.07905 D13 0.07602 0.00126 0.00202 0.13711 0.13831 0.21434 D14 -3.02063 -0.00247 -0.01025 -0.10016 -0.10950 -3.13013 D15 -2.01634 0.00242 0.00824 0.12550 0.13281 -1.88353 D16 1.17019 -0.00131 -0.00403 -0.11177 -0.11500 1.05519 D17 2.19213 0.00208 -0.00116 0.15106 0.14906 2.34119 D18 -0.90453 -0.00164 -0.01343 -0.08620 -0.09875 -1.00328 D19 3.13176 0.00190 0.00733 0.11437 0.12252 -3.02891 D20 0.03494 -0.00180 -0.00464 -0.12130 -0.12676 -0.09183 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.159111 0.001800 NO RMS Displacement 0.055969 0.001200 NO Predicted change in Energy=-1.181727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007937 0.027956 0.017771 2 8 0 -0.030970 0.000715 1.428497 3 1 0 0.902979 0.080398 1.717580 4 1 0 -0.092233 -0.980357 -0.405624 5 6 0 -1.181555 0.858271 -0.490681 6 1 0 -2.100914 0.443915 -0.083788 7 1 0 -1.087457 1.886038 -0.144415 8 1 0 -1.232027 0.846013 -1.576917 9 6 0 1.338322 0.562406 -0.457771 10 8 0 2.291681 0.693136 0.284822 11 8 0 1.430208 0.631192 -1.805254 12 1 0 2.349158 0.881076 -2.028170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411177 0.000000 3 H 1.929214 0.980907 0.000000 4 H 1.096843 2.080927 2.573644 0.000000 5 C 1.524901 2.396349 3.134770 2.138787 0.000000 6 H 2.136326 2.601558 3.521427 2.483331 1.087417 7 H 2.155026 2.672950 3.269434 3.045476 1.088604 8 H 2.170401 3.345083 3.999765 2.450853 1.087477 9 C 1.524530 2.397595 2.270244 2.104596 2.537400 10 O 2.408739 2.679952 2.087279 2.993383 3.562589 11 O 2.399078 3.604120 3.604400 2.621808 2.932741 12 H 3.235674 4.288192 4.094284 3.472460 3.851016 6 7 8 9 10 6 H 0.000000 7 H 1.763658 0.000000 8 H 1.773720 1.776123 0.000000 9 C 3.461539 2.781115 2.817731 0.000000 10 O 4.415074 3.609132 3.988227 1.215495 0.000000 11 O 3.932854 3.266751 2.680630 1.352362 2.261502 12 H 4.875949 4.045838 3.609673 1.894595 2.321327 11 12 11 O 0.000000 12 H 0.978061 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.682576 0.022381 0.382755 2 8 0 1.332364 -1.199819 0.108124 3 1 0 0.621271 -1.862089 -0.025757 4 1 0 0.672985 0.240388 1.457672 5 6 0 1.416254 1.155200 -0.327008 6 1 0 2.457761 1.142512 -0.014632 7 1 0 1.380873 1.003487 -1.404408 8 1 0 0.980046 2.121134 -0.083493 9 6 0 -0.781713 -0.077257 -0.029701 10 8 0 -1.313917 -1.133451 -0.310131 11 8 0 -1.468961 1.066312 0.191263 12 1 0 -2.411534 0.888288 0.000296 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1449960 3.3091184 2.1782932 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.2531691801 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.95D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999843 0.001629 0.004438 0.017070 Ang= 2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.603461789 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001925691 0.011265872 0.002006976 2 8 0.005973050 -0.000687151 -0.000082650 3 1 -0.005085567 -0.000568054 -0.001552470 4 1 0.001535087 -0.004920076 -0.000286597 5 6 0.000887265 -0.000694528 0.001757054 6 1 -0.004192296 -0.001093354 0.000974671 7 1 -0.000410401 0.004043680 0.000976636 8 1 -0.000327853 -0.000066683 -0.004060324 9 6 0.009058030 -0.021988714 -0.003211827 10 8 -0.002562097 0.008428517 -0.000918728 11 8 -0.001380040 0.006933702 0.002082268 12 1 -0.001569488 -0.000653210 0.002314991 ------------------------------------------------------------------- Cartesian Forces: Max 0.021988714 RMS 0.005273321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005345230 RMS 0.002611597 Search for a local minimum. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.17D-03 DEPred=-1.18D-03 R=-9.93D-01 Trust test=-9.93D-01 RLast= 3.67D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00489 0.01440 0.02454 0.04247 Eigenvalues --- 0.05364 0.05476 0.05613 0.05791 0.08064 Eigenvalues --- 0.15369 0.16000 0.16000 0.16018 0.16234 Eigenvalues --- 0.17575 0.19891 0.24621 0.25008 0.28604 Eigenvalues --- 0.30216 0.30750 0.32008 0.32163 0.32262 Eigenvalues --- 0.42404 0.53152 0.55795 0.57149 1.01040 RFO step: Lambda=-3.25904529D-04 EMin= 2.58923298D-03 Quartic linear search produced a step of -0.67522. Iteration 1 RMS(Cart)= 0.03288658 RMS(Int)= 0.00130094 Iteration 2 RMS(Cart)= 0.00173791 RMS(Int)= 0.00051221 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00051221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66674 -0.00162 0.00619 -0.00913 -0.00293 2.66381 R2 2.07273 0.00452 0.00857 0.00544 0.01401 2.08675 R3 2.88165 0.00442 -0.00060 0.01186 0.01126 2.89291 R4 2.88094 0.00050 -0.00156 0.00152 -0.00004 2.88090 R5 1.85365 -0.00535 -0.01358 0.00232 -0.01126 1.84238 R6 2.05492 0.00433 0.00780 0.00378 0.01158 2.06650 R7 2.05716 0.00409 0.00723 0.00393 0.01116 2.06832 R8 2.05503 0.00407 0.00925 0.00127 0.01052 2.06556 R9 2.29695 -0.00166 -0.00260 -0.00012 -0.00272 2.29423 R10 2.55559 -0.00426 -0.00028 -0.00636 -0.00664 2.54896 R11 1.84827 -0.00217 -0.00075 -0.00311 -0.00387 1.84440 A1 1.94646 -0.00078 -0.00742 -0.00892 -0.01636 1.93010 A2 1.90845 0.00021 -0.00458 0.00601 0.00146 1.90992 A3 1.91029 -0.00104 0.00382 -0.01200 -0.00815 1.90213 A4 1.88883 0.00087 0.00909 0.00395 0.01299 1.90182 A5 1.84391 -0.00129 0.00532 -0.00154 0.00361 1.84751 A6 1.96573 0.00200 -0.00613 0.01223 0.00606 1.97179 A7 1.85199 0.00005 0.01089 -0.00918 0.00171 1.85371 A8 1.89488 0.00124 0.00966 -0.00398 0.00570 1.90058 A9 1.91930 0.00108 0.00126 0.00517 0.00643 1.92573 A10 1.94189 -0.00035 0.00156 -0.00307 -0.00150 1.94039 A11 1.89000 -0.00089 -0.00014 -0.00225 -0.00238 1.88762 A12 1.90733 -0.00065 -0.00714 0.00212 -0.00500 1.90233 A13 1.90962 -0.00044 -0.00531 0.00197 -0.00333 1.90628 A14 2.14095 0.00233 0.00983 0.00132 0.01319 2.15413 A15 1.96994 0.00090 0.00471 -0.00038 0.00636 1.97630 A16 2.15313 -0.00164 -0.00222 -0.00076 -0.00094 2.15219 A17 1.87961 -0.00347 -0.00915 -0.01310 -0.02226 1.85735 D1 1.75056 -0.00122 -0.03113 0.02769 -0.00336 1.74720 D2 -2.44431 -0.00049 -0.02744 0.03093 0.00346 -2.44085 D3 -0.28340 0.00147 -0.03559 0.04226 0.00662 -0.27679 D4 -0.97663 -0.00006 -0.00111 -0.00452 -0.00564 -0.98227 D5 1.08830 0.00022 0.00528 -0.00662 -0.00136 1.08695 D6 -3.07625 0.00016 0.00048 -0.00267 -0.00221 -3.07846 D7 1.14683 -0.00035 -0.00737 -0.00934 -0.01673 1.13010 D8 -3.07142 -0.00006 -0.00098 -0.01144 -0.01245 -3.08386 D9 -0.95279 -0.00013 -0.00579 -0.00749 -0.01329 -0.96608 D10 -3.10452 -0.00023 0.00131 -0.00171 -0.00036 -3.10488 D11 -1.03959 0.00005 0.00771 -0.00382 0.00392 -1.03566 D12 1.07905 -0.00001 0.00290 0.00013 0.00307 1.08212 D13 0.21434 -0.00508 -0.09339 0.00314 -0.09019 0.12415 D14 -3.13013 0.00301 0.07394 0.00393 0.07780 -3.05234 D15 -1.88353 -0.00287 -0.08968 0.02095 -0.06864 -1.95217 D16 1.05519 0.00521 0.07765 0.02174 0.09934 1.15454 D17 2.34119 -0.00420 -0.10065 0.01054 -0.09005 2.25114 D18 -1.00328 0.00388 0.06668 0.01134 0.07794 -0.92535 D19 -3.02891 -0.00421 -0.08273 0.00210 -0.08076 -3.10966 D20 -0.09183 0.00448 0.08559 0.00318 0.08891 -0.00292 Item Value Threshold Converged? Maximum Force 0.005345 0.000450 NO RMS Force 0.002612 0.000300 NO Maximum Displacement 0.109832 0.001800 NO RMS Displacement 0.033028 0.001200 NO Predicted change in Energy=-5.262513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009593 0.009836 0.019454 2 8 0 -0.021680 0.005764 1.429022 3 1 0 0.909698 0.072562 1.709372 4 1 0 -0.113708 -1.017177 -0.372707 5 6 0 -1.173014 0.860076 -0.497339 6 1 0 -2.107248 0.471416 -0.082621 7 1 0 -1.060335 1.898287 -0.169664 8 1 0 -1.228953 0.831184 -1.588571 9 6 0 1.349259 0.504285 -0.463422 10 8 0 2.287425 0.712383 0.278513 11 8 0 1.418397 0.646709 -1.802949 12 1 0 2.329005 0.935434 -2.003039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409626 0.000000 3 H 1.924800 0.974948 0.000000 4 H 1.104258 2.073910 2.563190 0.000000 5 C 1.530860 2.401309 3.134875 2.159107 0.000000 6 H 2.150263 2.617535 3.531612 2.504846 1.093545 7 H 2.169347 2.686306 3.277968 3.072012 1.094508 8 H 2.178805 3.353310 4.003219 2.477607 1.093046 9 C 1.524509 2.389423 2.258458 2.112664 2.547469 10 O 2.415984 2.674873 2.086830 3.030001 3.549423 11 O 2.401231 3.595868 3.595110 2.676089 2.909563 12 H 3.227421 4.262517 4.067060 3.526687 3.812735 6 7 8 9 10 6 H 0.000000 7 H 1.771881 0.000000 8 H 1.780089 1.783378 0.000000 9 C 3.477575 2.799228 2.831960 0.000000 10 O 4.416065 3.579767 3.983093 1.214055 0.000000 11 O 3.926885 3.221518 2.662415 1.348850 2.256547 12 H 4.856301 3.971898 3.583534 1.875156 2.292806 11 12 11 O 0.000000 12 H 0.976015 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.689937 0.017630 0.394372 2 8 0 1.327397 -1.202467 0.090970 3 1 0 0.616418 -1.859138 -0.026573 4 1 0 0.719019 0.211176 1.481147 5 6 0 1.403370 1.159776 -0.333671 6 1 0 2.460408 1.152716 -0.053560 7 1 0 1.336814 1.020474 -1.417236 8 1 0 0.971401 2.128095 -0.068131 9 6 0 -0.786430 -0.090108 0.029872 10 8 0 -1.313598 -1.124174 -0.326121 11 8 0 -1.458426 1.069292 0.183524 12 1 0 -2.388319 0.881693 -0.046067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1243207 3.3262766 2.1882014 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3645284863 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.96D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999847 -0.000230 0.002265 0.017316 Ang= -2.00 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001915 -0.002139 0.000222 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605139629 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113573 0.001121958 0.001092339 2 8 0.000497111 -0.000978135 0.000572231 3 1 -0.000415218 0.000550876 0.000397359 4 1 -0.000346016 -0.000180595 -0.000468002 5 6 0.000489116 -0.000198733 -0.000308535 6 1 -0.000003315 -0.000155421 0.000106648 7 1 0.000148814 0.000003906 0.000065606 8 1 -0.000017638 -0.000015225 -0.000311804 9 6 -0.000636211 -0.000357251 -0.002355912 10 8 -0.000122447 0.000052176 0.000155146 11 8 0.000317065 0.000125283 0.001420613 12 1 0.000202310 0.000031159 -0.000365689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355912 RMS 0.000622931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003431 RMS 0.000376414 Search for a local minimum. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -5.04D-04 DEPred=-5.26D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.2426D-01 4.6325D-01 Trust test= 9.58D-01 RLast= 1.54D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00489 0.01218 0.02453 0.03988 Eigenvalues --- 0.05328 0.05441 0.05681 0.05761 0.08268 Eigenvalues --- 0.15549 0.16000 0.16010 0.16048 0.16680 Eigenvalues --- 0.18075 0.20367 0.24860 0.25193 0.29294 Eigenvalues --- 0.30211 0.30838 0.32143 0.32165 0.32591 Eigenvalues --- 0.43887 0.53363 0.54809 0.57602 1.01063 RFO step: Lambda=-5.79890788D-05 EMin= 2.59149684D-03 Quartic linear search produced a step of -0.01407. Iteration 1 RMS(Cart)= 0.00585852 RMS(Int)= 0.00008748 Iteration 2 RMS(Cart)= 0.00009223 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00097 0.00017 0.00085 0.00102 2.66482 R2 2.08675 0.00037 -0.00002 0.00143 0.00142 2.08816 R3 2.89291 -0.00052 -0.00017 -0.00035 -0.00052 2.89238 R4 2.88090 0.00010 -0.00003 0.00059 0.00056 2.88146 R5 1.84238 -0.00024 -0.00012 0.00053 0.00041 1.84279 R6 2.06650 0.00010 -0.00000 0.00039 0.00039 2.06689 R7 2.06832 0.00004 -0.00001 0.00024 0.00024 2.06856 R8 2.06556 0.00031 0.00004 0.00068 0.00072 2.06628 R9 2.29423 0.00001 -0.00002 0.00012 0.00011 2.29434 R10 2.54896 -0.00100 0.00009 -0.00251 -0.00242 2.54653 R11 1.84440 0.00027 0.00004 0.00017 0.00021 1.84462 A1 1.93010 -0.00009 0.00008 -0.00006 0.00002 1.93013 A2 1.90992 0.00027 -0.00012 0.00418 0.00406 1.91397 A3 1.90213 0.00054 0.00019 0.00386 0.00405 1.90618 A4 1.90182 -0.00015 0.00001 -0.00457 -0.00457 1.89724 A5 1.84751 0.00004 0.00006 -0.00284 -0.00279 1.84472 A6 1.97179 -0.00061 -0.00021 -0.00082 -0.00105 1.97075 A7 1.85371 0.00090 0.00020 0.00396 0.00416 1.85787 A8 1.90058 -0.00020 0.00012 -0.00227 -0.00215 1.89844 A9 1.92573 -0.00020 -0.00006 -0.00070 -0.00077 1.92496 A10 1.94039 0.00008 0.00005 0.00013 0.00019 1.94058 A11 1.88762 0.00017 0.00003 0.00060 0.00063 1.88824 A12 1.90233 0.00008 -0.00008 0.00117 0.00109 1.90343 A13 1.90628 0.00008 -0.00006 0.00109 0.00103 1.90731 A14 2.15413 -0.00061 0.00002 -0.00257 -0.00253 2.15160 A15 1.97630 0.00081 0.00001 0.00312 0.00314 1.97945 A16 2.15219 -0.00020 -0.00003 -0.00063 -0.00065 2.15154 A17 1.85735 0.00058 0.00012 0.00242 0.00255 1.85990 D1 1.74720 0.00047 -0.00060 0.02879 0.02819 1.77539 D2 -2.44085 0.00040 -0.00062 0.02576 0.02513 -2.41572 D3 -0.27679 0.00016 -0.00083 0.03000 0.02918 -0.24761 D4 -0.98227 0.00019 0.00006 0.00407 0.00413 -0.97815 D5 1.08695 0.00016 0.00013 0.00301 0.00314 1.09008 D6 -3.07846 0.00018 0.00004 0.00400 0.00404 -3.07442 D7 1.13010 0.00014 0.00008 0.00373 0.00380 1.13391 D8 -3.08386 0.00011 0.00015 0.00266 0.00282 -3.08105 D9 -0.96608 0.00013 0.00007 0.00366 0.00372 -0.96236 D10 -3.10488 -0.00028 0.00003 -0.00330 -0.00326 -3.10814 D11 -1.03566 -0.00031 0.00011 -0.00436 -0.00425 -1.03991 D12 1.08212 -0.00029 0.00002 -0.00337 -0.00335 1.07877 D13 0.12415 -0.00008 -0.00068 0.00004 -0.00064 0.12350 D14 -3.05234 -0.00000 0.00045 -0.00245 -0.00200 -3.05434 D15 -1.95217 -0.00027 -0.00090 -0.00031 -0.00121 -1.95338 D16 1.15454 -0.00019 0.00022 -0.00280 -0.00257 1.15196 D17 2.25114 0.00023 -0.00083 0.00757 0.00673 2.25787 D18 -0.92535 0.00031 0.00029 0.00508 0.00537 -0.91997 D19 -3.10966 0.00002 -0.00059 0.00373 0.00314 -3.10652 D20 -0.00292 0.00009 0.00053 0.00121 0.00174 -0.00118 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.027891 0.001800 NO RMS Displacement 0.005874 0.001200 NO Predicted change in Energy=-2.911339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009601 0.009726 0.020533 2 8 0 -0.021768 -0.002621 1.430590 3 1 0 0.906491 0.087322 1.715524 4 1 0 -0.115278 -1.015495 -0.377959 5 6 0 -1.172395 0.859811 -0.497105 6 1 0 -2.105980 0.469133 -0.082284 7 1 0 -1.060022 1.897635 -0.167686 8 1 0 -1.227308 0.831461 -1.588785 9 6 0 1.348902 0.503124 -0.465326 10 8 0 2.288496 0.705351 0.276518 11 8 0 1.418080 0.650229 -1.803052 12 1 0 2.329636 0.935085 -2.004919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410163 0.000000 3 H 1.928274 0.975163 0.000000 4 H 1.105007 2.074971 2.577380 0.000000 5 C 1.530582 2.404940 3.132768 2.156029 0.000000 6 H 2.148588 2.618258 3.528863 2.500887 1.093749 7 H 2.168643 2.691362 3.269693 3.069704 1.094634 8 H 2.178982 3.356433 4.003162 2.472641 1.093428 9 C 1.524805 2.393535 2.263786 2.111317 2.546600 10 O 2.414679 2.677765 2.088692 3.027835 3.549664 11 O 2.402911 3.599419 3.599857 2.675203 2.908605 12 H 3.229670 4.267448 4.072559 3.525530 3.813579 6 7 8 9 10 6 H 0.000000 7 H 1.772552 0.000000 8 H 1.781261 1.784442 0.000000 9 C 3.476217 2.799315 2.829633 0.000000 10 O 4.415423 3.582100 3.981977 1.214111 0.000000 11 O 3.925919 3.220472 2.660232 1.347567 2.255056 12 H 4.856781 3.973879 3.582702 1.875840 2.293344 11 12 11 O 0.000000 12 H 0.976128 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.690553 0.017874 0.392058 2 8 0 1.332691 -1.201385 0.092680 3 1 0 0.625914 -1.857920 -0.050053 4 1 0 0.717987 0.214842 1.479022 5 6 0 1.399272 1.164713 -0.332622 6 1 0 2.456161 1.159210 -0.051126 7 1 0 1.333661 1.026974 -1.416572 8 1 0 0.963378 2.130967 -0.064417 9 6 0 -0.786583 -0.090656 0.029677 10 8 0 -1.311512 -1.126943 -0.323346 11 8 0 -1.461703 1.065590 0.182143 12 1 0 -2.392364 0.876251 -0.043351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1228450 3.3244578 2.1858578 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3160748067 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.96D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000191 -0.000079 -0.001340 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605176048 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146721 0.000306972 0.000102861 2 8 0.000465716 -0.000562517 -0.000052489 3 1 -0.000399789 0.000334103 -0.000313326 4 1 -0.000169075 0.000038840 0.000127260 5 6 0.000278238 0.000007139 0.000217335 6 1 -0.000030177 0.000063641 -0.000088775 7 1 -0.000043294 0.000022777 -0.000061207 8 1 -0.000007802 0.000007882 -0.000015930 9 6 -0.000307964 -0.000638225 -0.000676848 10 8 0.000127291 0.000357496 0.000428368 11 8 -0.000139850 0.000045156 0.000383325 12 1 0.000079984 0.000016735 -0.000050574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676848 RMS 0.000273250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440708 RMS 0.000174624 Search for a local minimum. Step number 5 out of a maximum of 58 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 3 2 4 5 DE= -3.64D-05 DEPred=-2.91D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 7.1352D-01 1.5349D-01 Trust test= 1.25D+00 RLast= 5.12D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00259 0.00448 0.00678 0.02454 0.04618 Eigenvalues --- 0.05254 0.05477 0.05693 0.05792 0.08386 Eigenvalues --- 0.15559 0.15996 0.16007 0.16246 0.17174 Eigenvalues --- 0.19106 0.20456 0.24531 0.25695 0.29152 Eigenvalues --- 0.30472 0.31202 0.32145 0.32210 0.32409 Eigenvalues --- 0.45866 0.53301 0.55488 0.57314 1.01468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.29613232D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38995 -1.38995 Iteration 1 RMS(Cart)= 0.00995223 RMS(Int)= 0.00021385 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66482 -0.00036 0.00141 -0.00288 -0.00147 2.66335 R2 2.08816 -0.00007 0.00197 -0.00147 0.00050 2.08866 R3 2.89238 -0.00011 -0.00073 0.00061 -0.00012 2.89227 R4 2.88146 -0.00031 0.00078 -0.00164 -0.00086 2.88060 R5 1.84279 -0.00044 0.00056 -0.00033 0.00024 1.84303 R6 2.06689 -0.00003 0.00054 -0.00067 -0.00014 2.06675 R7 2.06856 -0.00000 0.00033 -0.00039 -0.00006 2.06850 R8 2.06628 0.00002 0.00100 -0.00098 0.00002 2.06630 R9 2.29434 0.00042 0.00015 0.00063 0.00078 2.29512 R10 2.54653 -0.00033 -0.00337 0.00050 -0.00286 2.54367 R11 1.84462 0.00009 0.00030 -0.00008 0.00022 1.84483 A1 1.93013 -0.00013 0.00003 -0.00176 -0.00171 1.92842 A2 1.91397 0.00025 0.00564 -0.00076 0.00488 1.91885 A3 1.90618 -0.00013 0.00563 -0.00555 0.00006 1.90624 A4 1.89724 0.00003 -0.00635 0.00404 -0.00232 1.89492 A5 1.84472 0.00014 -0.00388 0.00354 -0.00036 1.84437 A6 1.97075 -0.00018 -0.00146 0.00062 -0.00087 1.96988 A7 1.85787 -0.00036 0.00579 -0.00732 -0.00154 1.85634 A8 1.89844 0.00014 -0.00298 0.00197 -0.00101 1.89742 A9 1.92496 0.00009 -0.00106 0.00160 0.00053 1.92550 A10 1.94058 -0.00004 0.00026 -0.00100 -0.00074 1.93983 A11 1.88824 -0.00007 0.00087 -0.00066 0.00021 1.88845 A12 1.90343 -0.00007 0.00152 -0.00090 0.00062 1.90405 A13 1.90731 -0.00005 0.00143 -0.00102 0.00041 1.90772 A14 2.15160 -0.00022 -0.00352 0.00031 -0.00322 2.14838 A15 1.97945 0.00007 0.00436 -0.00187 0.00249 1.98193 A16 2.15154 0.00016 -0.00091 0.00179 0.00088 2.15242 A17 1.85990 0.00006 0.00354 -0.00161 0.00193 1.86183 D1 1.77539 0.00019 0.03918 0.00424 0.04341 1.81880 D2 -2.41572 0.00030 0.03493 0.00765 0.04257 -2.37315 D3 -0.24761 0.00016 0.04055 0.00421 0.04478 -0.20283 D4 -0.97815 -0.00006 0.00573 -0.00413 0.00161 -0.97654 D5 1.09008 -0.00001 0.00436 -0.00280 0.00156 1.09164 D6 -3.07442 -0.00005 0.00562 -0.00367 0.00195 -3.07247 D7 1.13391 -0.00005 0.00529 -0.00424 0.00104 1.13495 D8 -3.08105 0.00000 0.00391 -0.00291 0.00099 -3.08005 D9 -0.96236 -0.00003 0.00517 -0.00378 0.00138 -0.96098 D10 -3.10814 0.00004 -0.00453 0.00312 -0.00141 -3.10955 D11 -1.03991 0.00009 -0.00591 0.00445 -0.00145 -1.04137 D12 1.07877 0.00006 -0.00465 0.00358 -0.00107 1.07770 D13 0.12350 -0.00027 -0.00089 -0.02194 -0.02283 0.10068 D14 -3.05434 -0.00004 -0.00278 -0.01506 -0.01785 -3.07219 D15 -1.95338 -0.00013 -0.00169 -0.01897 -0.02065 -1.97403 D16 1.15196 0.00010 -0.00358 -0.01209 -0.01567 1.13629 D17 2.25787 -0.00016 0.00936 -0.02648 -0.01712 2.24075 D18 -0.91997 0.00007 0.00747 -0.01961 -0.01214 -0.93211 D19 -3.10652 -0.00010 0.00437 -0.00449 -0.00013 -3.10665 D20 -0.00118 0.00012 0.00242 0.00235 0.00477 0.00359 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.038506 0.001800 NO RMS Displacement 0.009930 0.001200 NO Predicted change in Energy=-2.164477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010446 0.007000 0.018769 2 8 0 -0.018305 -0.018914 1.427894 3 1 0 0.906622 0.107698 1.710146 4 1 0 -0.118566 -1.015153 -0.387598 5 6 0 -1.172472 0.860896 -0.494114 6 1 0 -2.105757 0.467950 -0.080956 7 1 0 -1.059743 1.896883 -0.159186 8 1 0 -1.226975 0.837888 -1.585951 9 6 0 1.347330 0.501609 -0.466457 10 8 0 2.280885 0.715325 0.280449 11 8 0 1.422667 0.641433 -1.803105 12 1 0 2.334014 0.928144 -2.003840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409385 0.000000 3 H 1.926631 0.975288 0.000000 4 H 1.105270 2.073296 2.590818 0.000000 5 C 1.530521 2.408378 3.122291 2.154443 0.000000 6 H 2.147732 2.621283 3.523103 2.498510 1.093677 7 H 2.168951 2.696978 3.249949 3.068866 1.094602 8 H 2.178405 3.358311 3.993704 2.469490 1.093438 9 C 1.524348 2.392586 2.255436 2.110838 2.545438 10 O 2.412549 2.672453 2.074088 3.032854 3.542148 11 O 2.403236 3.598863 3.590837 2.668958 2.914853 12 H 3.230471 4.266980 4.062544 3.521901 3.818276 6 7 8 9 10 6 H 0.000000 7 H 1.772601 0.000000 8 H 1.781607 1.784684 0.000000 9 C 3.474702 2.799143 2.827259 0.000000 10 O 4.408451 3.570595 3.975368 1.214524 0.000000 11 O 3.930099 3.231251 2.665775 1.346051 2.254594 12 H 4.860127 3.982309 3.586561 1.875906 2.294796 11 12 11 O 0.000000 12 H 0.976243 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.690833 0.021814 0.391593 2 8 0 1.332569 -1.200058 0.105990 3 1 0 0.624770 -1.847492 -0.070183 4 1 0 0.717770 0.228520 1.477028 5 6 0 1.396843 1.165768 -0.340127 6 1 0 2.453411 1.163848 -0.057659 7 1 0 1.332250 1.021455 -1.423249 8 1 0 0.958121 2.132268 -0.077435 9 6 0 -0.785808 -0.090458 0.030258 10 8 0 -1.302546 -1.127715 -0.333263 11 8 0 -1.467514 1.059230 0.189475 12 1 0 -2.397595 0.866995 -0.036458 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1224969 3.3230242 2.1901706 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.3941576512 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.95D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000494 0.000281 -0.001279 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605208847 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175500 -0.000640359 -0.000731678 2 8 0.000359261 -0.000287184 0.000155625 3 1 -0.000367128 0.000205491 -0.000191788 4 1 -0.000143534 0.000195316 0.000336701 5 6 0.000262578 0.000152836 0.000334633 6 1 -0.000118059 0.000115124 -0.000144135 7 1 -0.000072211 0.000095239 -0.000062144 8 1 -0.000096573 0.000060511 -0.000060031 9 6 -0.000083656 -0.000201647 0.000711271 10 8 0.000276013 0.000315328 0.000077525 11 8 -0.000145247 -0.000080660 -0.000534070 12 1 -0.000046944 0.000070006 0.000108092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731678 RMS 0.000286341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411927 RMS 0.000187683 Search for a local minimum. Step number 6 out of a maximum of 58 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 3 2 4 5 6 DE= -3.28D-05 DEPred=-2.16D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 7.1352D-01 2.6437D-01 Trust test= 1.52D+00 RLast= 8.81D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00259 0.00675 0.02508 0.04527 Eigenvalues --- 0.05324 0.05485 0.05755 0.06282 0.08339 Eigenvalues --- 0.15982 0.15996 0.16077 0.16465 0.17505 Eigenvalues --- 0.18608 0.20689 0.25445 0.27018 0.30299 Eigenvalues --- 0.30489 0.32112 0.32164 0.32841 0.33952 Eigenvalues --- 0.46025 0.53409 0.56044 0.60921 1.01757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.39591452D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.71056 -2.00000 0.28944 Iteration 1 RMS(Cart)= 0.02009735 RMS(Int)= 0.00076866 Iteration 2 RMS(Cart)= 0.00078948 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66335 -0.00003 -0.00281 0.00187 -0.00094 2.66241 R2 2.08866 -0.00029 0.00044 -0.00076 -0.00032 2.08833 R3 2.89227 0.00023 -0.00005 0.00179 0.00174 2.89400 R4 2.88060 -0.00008 -0.00164 0.00112 -0.00052 2.88008 R5 1.84303 -0.00038 0.00029 -0.00048 -0.00019 1.84284 R6 2.06675 0.00001 -0.00035 0.00053 0.00018 2.06693 R7 2.06850 0.00006 -0.00017 0.00069 0.00052 2.06902 R8 2.06630 0.00006 -0.00017 0.00097 0.00080 2.06710 R9 2.29512 0.00032 0.00130 0.00007 0.00138 2.29649 R10 2.54367 0.00041 -0.00420 0.00102 -0.00317 2.54049 R11 1.84483 -0.00005 0.00031 -0.00028 0.00003 1.84486 A1 1.92842 -0.00015 -0.00293 -0.00081 -0.00375 1.92467 A2 1.91885 0.00009 0.00717 -0.00108 0.00610 1.92494 A3 1.90624 0.00005 -0.00107 0.00181 0.00075 1.90699 A4 1.89492 0.00018 -0.00265 0.00145 -0.00119 1.89373 A5 1.84437 0.00023 0.00020 0.00345 0.00365 1.84802 A6 1.96988 -0.00039 -0.00118 -0.00467 -0.00584 1.96404 A7 1.85634 -0.00017 -0.00383 0.00370 -0.00013 1.85621 A8 1.89742 0.00027 -0.00111 0.00154 0.00042 1.89784 A9 1.92550 0.00010 0.00114 0.00011 0.00124 1.92674 A10 1.93983 0.00007 -0.00132 0.00136 0.00004 1.93987 A11 1.88845 -0.00014 0.00018 -0.00057 -0.00040 1.88806 A12 1.90405 -0.00019 0.00075 -0.00144 -0.00069 1.90336 A13 1.90772 -0.00012 0.00040 -0.00105 -0.00064 1.90707 A14 2.14838 0.00041 -0.00477 0.00345 -0.00135 2.14704 A15 1.98193 -0.00040 0.00335 -0.00195 0.00137 1.98331 A16 2.15242 -0.00001 0.00170 -0.00146 0.00022 2.15264 A17 1.86183 -0.00017 0.00257 -0.00138 0.00119 1.86301 D1 1.81880 0.00016 0.06610 0.01754 0.08364 1.90245 D2 -2.37315 0.00034 0.06555 0.01813 0.08367 -2.28947 D3 -0.20283 -0.00006 0.06815 0.01277 0.08092 -0.12191 D4 -0.97654 -0.00006 0.00156 -0.00186 -0.00031 -0.97685 D5 1.09164 -0.00001 0.00176 -0.00157 0.00020 1.09184 D6 -3.07247 -0.00005 0.00216 -0.00190 0.00025 -3.07222 D7 1.13495 -0.00009 0.00068 -0.00261 -0.00193 1.13301 D8 -3.08005 -0.00004 0.00089 -0.00231 -0.00143 -3.08148 D9 -0.96098 -0.00008 0.00128 -0.00265 -0.00137 -0.96236 D10 -3.10955 0.00008 -0.00146 -0.00017 -0.00163 -3.11118 D11 -1.04137 0.00013 -0.00125 0.00013 -0.00112 -1.04249 D12 1.07770 0.00009 -0.00086 -0.00021 -0.00107 1.07664 D13 0.10068 -0.00011 -0.03886 -0.00790 -0.04676 0.05392 D14 -3.07219 0.00003 -0.02995 -0.00659 -0.03653 -3.10872 D15 -1.97403 -0.00008 -0.03497 -0.00978 -0.04475 -2.01878 D16 1.13629 0.00006 -0.02605 -0.00847 -0.03453 1.10176 D17 2.24075 -0.00023 -0.03124 -0.01116 -0.04240 2.19835 D18 -0.93211 -0.00009 -0.02232 -0.00985 -0.03217 -0.96429 D19 -3.10665 -0.00016 -0.00113 -0.00678 -0.00793 -3.11458 D20 0.00359 -0.00000 0.00765 -0.00536 0.00230 0.00589 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000188 0.000300 YES Maximum Displacement 0.068603 0.001800 NO RMS Displacement 0.020081 0.001200 NO Predicted change in Energy=-2.727068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010642 -0.002415 0.014886 2 8 0 -0.012729 -0.051514 1.422914 3 1 0 0.899810 0.144001 1.705817 4 1 0 -0.124386 -1.018739 -0.403910 5 6 0 -1.169687 0.863011 -0.488069 6 1 0 -2.105137 0.468475 -0.081110 7 1 0 -1.054252 1.894798 -0.140445 8 1 0 -1.223662 0.854108 -1.580561 9 6 0 1.345016 0.498694 -0.468730 10 8 0 2.267177 0.744075 0.283762 11 8 0 1.430113 0.618008 -1.805089 12 1 0 2.337634 0.918258 -2.003415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408886 0.000000 3 H 1.926035 0.975187 0.000000 4 H 1.105098 2.070091 2.617612 0.000000 5 C 1.531441 2.413869 3.100473 2.154232 0.000000 6 H 2.148922 2.628811 3.511139 2.497874 1.093773 7 H 2.170868 2.704994 3.208166 3.069652 1.094876 8 H 2.179565 3.362644 3.976640 2.469913 1.093861 9 C 1.524074 2.392596 2.247814 2.113279 2.541030 10 O 2.412053 2.669944 2.062042 3.049587 3.524472 11 O 2.402708 3.598619 3.582229 2.656824 2.924642 12 H 3.230414 4.266661 4.052803 3.517374 3.821077 6 7 8 9 10 6 H 0.000000 7 H 1.772648 0.000000 8 H 1.781590 1.784844 0.000000 9 C 3.471990 2.795239 2.821453 0.000000 10 O 4.396159 3.540622 3.959011 1.215252 0.000000 11 O 3.936046 3.251661 2.673701 1.344371 2.253856 12 H 4.861664 3.991137 3.586886 1.875256 2.294882 11 12 11 O 0.000000 12 H 0.976257 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.691187 0.031091 0.393899 2 8 0 1.338615 -1.192952 0.134065 3 1 0 0.638568 -1.828663 -0.104252 4 1 0 0.719161 0.257122 1.475272 5 6 0 1.385928 1.169608 -0.358714 6 1 0 2.442799 1.183334 -0.077332 7 1 0 1.322324 1.007120 -1.439596 8 1 0 0.938138 2.136670 -0.112122 9 6 0 -0.784000 -0.093601 0.031857 10 8 0 -1.284918 -1.130062 -0.357586 11 8 0 -1.480312 1.042696 0.208818 12 1 0 -2.406769 0.844370 -0.026600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1200555 3.3137672 2.1996352 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4457441560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.94D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.001055 0.000248 -0.003895 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605253017 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176720 -0.001165878 -0.001352351 2 8 0.000079341 -0.000087329 0.000267375 3 1 -0.000092063 0.000063771 -0.000170908 4 1 -0.000063350 0.000449133 0.000540873 5 6 0.000024459 0.000324067 0.000134960 6 1 -0.000019141 0.000113971 -0.000115513 7 1 -0.000006759 -0.000030748 -0.000042018 8 1 -0.000088764 0.000066689 0.000086665 9 6 0.000403411 0.000275911 0.002409556 10 8 -0.000158729 0.000093700 -0.000384493 11 8 -0.000176370 -0.000206472 -0.001536044 12 1 -0.000078754 0.000103187 0.000161897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409556 RMS 0.000594437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341333 RMS 0.000294705 Search for a local minimum. Step number 7 out of a maximum of 58 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 3 2 4 5 6 7 DE= -4.42D-05 DEPred=-2.73D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 7.1352D-01 5.2221D-01 Trust test= 1.62D+00 RLast= 1.74D-01 DXMaxT set to 5.22D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00260 0.00734 0.02530 0.04403 Eigenvalues --- 0.05337 0.05472 0.05754 0.06410 0.08346 Eigenvalues --- 0.15725 0.16005 0.16095 0.16420 0.17349 Eigenvalues --- 0.18429 0.20520 0.25330 0.26866 0.30214 Eigenvalues --- 0.30681 0.32019 0.32162 0.32466 0.36177 Eigenvalues --- 0.46142 0.53397 0.56279 0.73249 1.02741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.94698679D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79408 0.30108 -1.85782 0.76266 Iteration 1 RMS(Cart)= 0.02524039 RMS(Int)= 0.00096725 Iteration 2 RMS(Cart)= 0.00097693 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 0.00010 -0.00313 0.00314 0.00001 2.66242 R2 2.08833 -0.00061 -0.00079 -0.00105 -0.00185 2.08649 R3 2.89400 0.00032 0.00165 0.00087 0.00252 2.89653 R4 2.88008 -0.00013 -0.00178 0.00100 -0.00078 2.87930 R5 1.84284 -0.00012 -0.00020 -0.00024 -0.00044 1.84240 R6 2.06693 -0.00007 -0.00030 0.00050 0.00021 2.06714 R7 2.06902 -0.00004 0.00016 0.00034 0.00050 2.06952 R8 2.06710 -0.00008 0.00011 0.00075 0.00086 2.06796 R9 2.29649 -0.00034 0.00186 -0.00109 0.00078 2.29727 R10 2.54049 0.00134 -0.00381 0.00264 -0.00117 2.53932 R11 1.84486 -0.00007 0.00010 -0.00014 -0.00005 1.84481 A1 1.92467 -0.00017 -0.00487 -0.00028 -0.00516 1.91951 A2 1.92494 0.00006 0.00709 -0.00140 0.00569 1.93063 A3 1.90699 -0.00001 -0.00242 0.00266 0.00026 1.90725 A4 1.89373 0.00023 -0.00000 0.00080 0.00083 1.89456 A5 1.84802 0.00027 0.00464 0.00223 0.00688 1.85490 A6 1.96404 -0.00038 -0.00479 -0.00386 -0.00862 1.95542 A7 1.85621 -0.00027 -0.00496 0.00499 0.00003 1.85624 A8 1.89784 0.00019 0.00086 0.00007 0.00093 1.89878 A9 1.92674 -0.00004 0.00216 -0.00186 0.00030 1.92704 A10 1.93987 0.00012 -0.00092 0.00195 0.00103 1.94090 A11 1.88806 -0.00007 -0.00056 0.00015 -0.00041 1.88765 A12 1.90336 -0.00015 -0.00070 -0.00029 -0.00099 1.90237 A13 1.90707 -0.00007 -0.00085 -0.00006 -0.00091 1.90617 A14 2.14704 0.00061 -0.00266 0.00318 0.00046 2.14749 A15 1.98331 -0.00068 0.00142 -0.00179 -0.00043 1.98288 A16 2.15264 0.00007 0.00164 -0.00144 0.00013 2.15277 A17 1.86301 -0.00026 0.00112 -0.00085 0.00026 1.86328 D1 1.90245 0.00005 0.09246 -0.00068 0.09180 1.99425 D2 -2.28947 0.00026 0.09390 -0.00076 0.09314 -2.19633 D3 -0.12191 -0.00018 0.09105 -0.00476 0.08628 -0.03563 D4 -0.97685 -0.00007 -0.00163 0.00201 0.00036 -0.97648 D5 1.09184 -0.00005 -0.00052 0.00114 0.00061 1.09245 D6 -3.07222 -0.00009 -0.00075 0.00111 0.00035 -3.07187 D7 1.13301 -0.00009 -0.00330 0.00131 -0.00198 1.13104 D8 -3.08148 -0.00008 -0.00219 0.00045 -0.00174 -3.08322 D9 -0.96236 -0.00011 -0.00242 0.00042 -0.00199 -0.96435 D10 -3.11118 0.00017 -0.00035 0.00230 0.00196 -3.10921 D11 -1.04249 0.00018 0.00076 0.00144 0.00220 -1.04028 D12 1.07664 0.00015 0.00054 0.00141 0.00195 1.07859 D13 0.05392 -0.00005 -0.06164 0.00075 -0.06089 -0.00697 D14 -3.10872 -0.00002 -0.04703 -0.00229 -0.04933 3.12514 D15 -2.01878 -0.00000 -0.05723 -0.00153 -0.05876 -2.07754 D16 1.10176 0.00004 -0.04261 -0.00457 -0.04720 1.05457 D17 2.19835 -0.00024 -0.05755 -0.00178 -0.05931 2.13904 D18 -0.96429 -0.00020 -0.04294 -0.00482 -0.04775 -1.01204 D19 -3.11458 -0.00014 -0.00883 -0.00381 -0.01266 -3.12724 D20 0.00589 -0.00009 0.00572 -0.00679 -0.00105 0.00484 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.084136 0.001800 NO RMS Displacement 0.025269 0.001200 NO Predicted change in Energy=-2.533064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010058 -0.014540 0.009200 2 8 0 -0.005796 -0.089984 1.416062 3 1 0 0.886333 0.179213 1.702721 4 1 0 -0.130083 -1.023714 -0.422363 5 6 0 -1.165259 0.865814 -0.480589 6 1 0 -2.103444 0.471303 -0.079654 7 1 0 -1.043857 1.891952 -0.117771 8 1 0 -1.220558 0.874394 -1.573473 9 6 0 1.342255 0.497319 -0.471203 10 8 0 2.247762 0.788598 0.285796 11 8 0 1.440656 0.584271 -1.808523 12 1 0 2.341303 0.906132 -2.004154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408889 0.000000 3 H 1.925895 0.974954 0.000000 4 H 1.104121 2.065698 2.645018 0.000000 5 C 1.532777 2.419749 3.073645 2.155294 0.000000 6 H 2.150861 2.636729 3.492985 2.499335 1.093882 7 H 2.172458 2.712616 3.158054 3.070646 1.095141 8 H 2.181827 3.367936 3.956730 2.473257 1.094316 9 C 1.523659 2.392475 2.243881 2.117477 2.534463 10 O 2.412320 2.669818 2.057308 3.072477 3.498860 11 O 2.401513 3.597887 3.577734 2.640885 2.938277 12 H 3.229572 4.266029 4.047997 3.511997 3.823461 6 7 8 9 10 6 H 0.000000 7 H 1.772687 0.000000 8 H 1.781422 1.784857 0.000000 9 C 3.467972 2.786296 2.815172 0.000000 10 O 4.378039 3.494999 3.936177 1.215662 0.000000 11 O 3.944920 3.277419 2.687282 1.343751 2.253739 12 H 4.862978 3.998699 3.587945 1.874878 2.294872 11 12 11 O 0.000000 12 H 0.976233 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.690900 0.044515 0.398056 2 8 0 1.348558 -1.180536 0.170669 3 1 0 0.665517 -1.806665 -0.132567 4 1 0 0.720078 0.294515 1.473106 5 6 0 1.369501 1.174691 -0.383997 6 1 0 2.427071 1.209492 -0.106663 7 1 0 1.305166 0.986143 -1.460865 8 1 0 0.910379 2.142388 -0.159730 9 6 0 -0.781323 -0.099539 0.032890 10 8 0 -1.260794 -1.132580 -0.392278 11 8 0 -1.498250 1.018584 0.236570 12 1 0 -2.418793 0.812382 -0.014653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1169717 3.2973422 2.2135688 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4723490257 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.94D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.001391 0.000316 -0.005729 Ang= 0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605292431 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175616 -0.001231145 -0.001389685 2 8 -0.000255116 -0.000071419 0.000241138 3 1 0.000187928 0.000106830 -0.000140352 4 1 -0.000007227 0.000523452 0.000539621 5 6 -0.000231178 0.000426170 -0.000065385 6 1 0.000117660 0.000074478 -0.000053821 7 1 0.000025951 -0.000132549 -0.000027387 8 1 -0.000001311 0.000033322 0.000236582 9 6 0.000730434 0.000600421 0.003042021 10 8 -0.000522053 -0.000179428 -0.000656575 11 8 -0.000155303 -0.000259097 -0.001857910 12 1 -0.000065401 0.000108965 0.000131753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042021 RMS 0.000727168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692434 RMS 0.000343890 Search for a local minimum. Step number 8 out of a maximum of 58 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 3 2 4 5 6 7 8 DE= -3.94D-05 DEPred=-2.53D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.7825D-01 6.1883D-01 Trust test= 1.56D+00 RLast= 2.06D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00260 0.00698 0.02512 0.04316 Eigenvalues --- 0.05317 0.05456 0.05747 0.06341 0.08306 Eigenvalues --- 0.15689 0.16006 0.16122 0.16461 0.17288 Eigenvalues --- 0.18321 0.20262 0.25299 0.26630 0.30286 Eigenvalues --- 0.30780 0.31907 0.32165 0.32570 0.34871 Eigenvalues --- 0.46187 0.53449 0.56072 0.70278 1.05665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.72576753D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21729 -0.88485 -0.65163 0.27688 0.04230 Iteration 1 RMS(Cart)= 0.03465503 RMS(Int)= 0.00179624 Iteration 2 RMS(Cart)= 0.00178829 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00002277 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00010 0.00012 0.00045 0.00057 2.66299 R2 2.08649 -0.00069 -0.00257 -0.00155 -0.00413 2.08236 R3 2.89653 0.00027 0.00371 -0.00013 0.00358 2.90011 R4 2.87930 -0.00013 -0.00087 -0.00051 -0.00138 2.87792 R5 1.84240 0.00016 -0.00069 0.00064 -0.00005 1.84235 R6 2.06714 -0.00015 0.00034 -0.00052 -0.00019 2.06695 R7 2.06952 -0.00013 0.00079 -0.00063 0.00016 2.06968 R8 2.06796 -0.00024 0.00128 -0.00094 0.00033 2.06829 R9 2.29727 -0.00084 0.00115 -0.00135 -0.00020 2.29706 R10 2.53932 0.00169 -0.00146 0.00256 0.00109 2.54041 R11 1.84481 -0.00005 -0.00012 0.00012 -0.00000 1.84481 A1 1.91951 -0.00010 -0.00698 -0.00012 -0.00713 1.91238 A2 1.93063 -0.00002 0.00722 -0.00068 0.00652 1.93715 A3 1.90725 -0.00005 0.00037 -0.00082 -0.00042 1.90683 A4 1.89456 0.00019 0.00154 0.00094 0.00254 1.89710 A5 1.85490 0.00021 0.00982 0.00091 0.01075 1.86565 A6 1.95542 -0.00023 -0.01211 -0.00015 -0.01222 1.94320 A7 1.85624 -0.00037 0.00031 -0.00179 -0.00148 1.85476 A8 1.89878 0.00004 0.00169 -0.00152 0.00017 1.89894 A9 1.92704 -0.00009 0.00063 -0.00139 -0.00075 1.92628 A10 1.94090 0.00006 0.00150 -0.00010 0.00139 1.94230 A11 1.88765 0.00001 -0.00073 0.00065 -0.00007 1.88757 A12 1.90237 -0.00002 -0.00168 0.00151 -0.00017 1.90221 A13 1.90617 0.00000 -0.00149 0.00089 -0.00060 1.90557 A14 2.14749 0.00054 0.00124 0.00023 0.00141 2.14890 A15 1.98288 -0.00069 -0.00099 -0.00107 -0.00213 1.98075 A16 2.15277 0.00015 -0.00002 0.00083 0.00075 2.15352 A17 1.86328 -0.00022 -0.00001 0.00010 0.00009 1.86337 D1 1.99425 0.00002 0.12450 0.00024 0.12475 2.11900 D2 -2.19633 0.00019 0.12655 0.00090 0.12744 -2.06889 D3 -0.03563 -0.00015 0.11640 -0.00031 0.11609 0.08046 D4 -0.97648 -0.00006 -0.00035 0.00054 0.00018 -0.97630 D5 1.09245 -0.00007 0.00017 -0.00041 -0.00025 1.09219 D6 -3.07187 -0.00009 -0.00028 -0.00029 -0.00059 -3.07245 D7 1.13104 -0.00007 -0.00354 0.00057 -0.00297 1.12806 D8 -3.08322 -0.00009 -0.00303 -0.00038 -0.00340 -3.08662 D9 -0.96435 -0.00010 -0.00348 -0.00026 -0.00374 -0.96809 D10 -3.10921 0.00018 0.00244 0.00218 0.00463 -3.10458 D11 -1.04028 0.00016 0.00295 0.00124 0.00420 -1.03608 D12 1.07859 0.00014 0.00250 0.00135 0.00387 1.08246 D13 -0.00697 0.00003 -0.08235 0.00142 -0.08094 -0.08791 D14 3.12514 -0.00001 -0.06641 0.00004 -0.06637 3.05877 D15 -2.07754 0.00006 -0.07977 0.00149 -0.07831 -2.15585 D16 1.05457 0.00002 -0.06382 0.00011 -0.06374 0.99083 D17 2.13904 -0.00018 -0.08111 -0.00013 -0.08120 2.05784 D18 -1.01204 -0.00022 -0.06517 -0.00151 -0.06663 -1.07867 D19 -3.12724 -0.00010 -0.01813 -0.00109 -0.01921 3.13674 D20 0.00484 -0.00013 -0.00211 -0.00247 -0.00459 0.00025 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.114349 0.001800 NO RMS Displacement 0.034773 0.001200 NO Predicted change in Energy=-2.523957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008272 -0.031424 0.000662 2 8 0 0.004741 -0.140564 1.405562 3 1 0 0.858911 0.225687 1.700074 4 1 0 -0.136756 -1.030540 -0.446023 5 6 0 -1.158051 0.869462 -0.470120 6 1 0 -2.098970 0.475279 -0.075591 7 1 0 -1.026793 1.886851 -0.086434 8 1 0 -1.215705 0.901799 -1.562614 9 6 0 1.339096 0.495888 -0.474572 10 8 0 2.219652 0.849109 0.285314 11 8 0 1.456105 0.538000 -1.813138 12 1 0 2.345295 0.891213 -2.007071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409193 0.000000 3 H 1.925127 0.974928 0.000000 4 H 1.101938 2.059234 2.678654 0.000000 5 C 1.534674 2.427019 3.031885 2.157228 0.000000 6 H 2.152575 2.645501 3.458951 2.500999 1.093784 7 H 2.173650 2.720391 3.083335 3.071261 1.095228 8 H 2.184636 3.374326 3.925085 2.478879 1.094492 9 C 1.522927 2.391753 2.243362 2.123426 2.524939 10 O 2.412470 2.672123 2.059567 3.101708 3.461209 11 O 2.399691 3.595405 3.577267 2.620406 2.957596 12 H 3.228240 4.264836 4.049098 3.505793 3.825719 6 7 8 9 10 6 H 0.000000 7 H 1.772630 0.000000 8 H 1.781380 1.784691 0.000000 9 C 3.461200 2.771797 2.806351 0.000000 10 O 4.349770 3.428485 3.901191 1.215554 0.000000 11 O 3.957469 3.311448 2.708077 1.344329 2.254616 12 H 4.863652 4.006385 3.588645 1.875439 2.296212 11 12 11 O 0.000000 12 H 0.976232 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.689502 0.063361 0.404482 2 8 0 1.362408 -1.160962 0.219946 3 1 0 0.712286 -1.773860 -0.170158 4 1 0 0.719610 0.344238 1.469597 5 6 0 1.345819 1.180747 -0.417663 6 1 0 2.403546 1.243325 -0.146262 7 1 0 1.280858 0.955311 -1.487469 8 1 0 0.870769 2.147648 -0.224424 9 6 0 -0.777467 -0.108982 0.033530 10 8 0 -1.226916 -1.134534 -0.439555 11 8 0 -1.522932 0.983519 0.274251 12 1 0 -2.434668 0.768401 -0.000506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1135269 3.2715063 2.2350750 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4994897575 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.97D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001801 0.000558 -0.008196 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605327403 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072685 -0.000620427 -0.000978760 2 8 -0.000285712 -0.000151125 0.000196925 3 1 0.000224515 0.000112228 -0.000049446 4 1 0.000017921 0.000246098 0.000384363 5 6 -0.000327330 0.000265839 -0.000080329 6 1 0.000098290 0.000024526 -0.000003292 7 1 0.000021790 -0.000077712 -0.000022872 8 1 0.000043864 0.000023115 0.000184074 9 6 0.000760687 0.000607649 0.002340205 10 8 -0.000552853 -0.000296187 -0.000639692 11 8 -0.000037692 -0.000191361 -0.001419679 12 1 -0.000036163 0.000057357 0.000088502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340205 RMS 0.000560169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314810 RMS 0.000262844 Search for a local minimum. Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.50D-05 DEPred=-2.52D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 1.0407D+00 8.3976D-01 Trust test= 1.39D+00 RLast= 2.80D-01 DXMaxT set to 8.40D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00260 0.00697 0.02501 0.04304 Eigenvalues --- 0.05346 0.05447 0.05746 0.06242 0.08270 Eigenvalues --- 0.15736 0.16007 0.16116 0.16457 0.17209 Eigenvalues --- 0.18213 0.20305 0.25286 0.26486 0.30267 Eigenvalues --- 0.30840 0.31729 0.32165 0.32452 0.34353 Eigenvalues --- 0.46208 0.53453 0.55804 0.66106 1.05199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.47061110D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.35571 -0.16477 -0.00771 -0.46535 0.28213 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01851362 RMS(Int)= 0.00049283 Iteration 2 RMS(Cart)= 0.00048429 RMS(Int)= 0.00001378 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66299 0.00015 0.00045 0.00037 0.00082 2.66381 R2 2.08236 -0.00038 -0.00202 -0.00056 -0.00258 2.07978 R3 2.90011 0.00024 0.00211 0.00023 0.00233 2.90245 R4 2.87792 0.00006 -0.00049 0.00024 -0.00026 2.87766 R5 1.84235 0.00022 -0.00020 0.00041 0.00021 1.84256 R6 2.06695 -0.00009 0.00005 -0.00024 -0.00020 2.06676 R7 2.06968 -0.00008 0.00027 -0.00026 0.00001 2.06969 R8 2.06829 -0.00019 0.00042 -0.00052 -0.00010 2.06819 R9 2.29706 -0.00089 0.00011 -0.00094 -0.00084 2.29623 R10 2.54041 0.00131 0.00039 0.00167 0.00206 2.54247 R11 1.84481 -0.00003 -0.00007 0.00008 0.00001 1.84482 A1 1.91238 -0.00008 -0.00372 -0.00139 -0.00512 1.90726 A2 1.93715 -0.00006 0.00315 -0.00019 0.00294 1.94009 A3 1.90683 -0.00005 0.00002 -0.00040 -0.00037 1.90646 A4 1.89710 0.00011 0.00150 0.00059 0.00212 1.89922 A5 1.86565 0.00009 0.00591 0.00030 0.00622 1.87188 A6 1.94320 -0.00001 -0.00682 0.00107 -0.00573 1.93747 A7 1.85476 -0.00023 -0.00011 -0.00103 -0.00114 1.85362 A8 1.89894 -0.00003 0.00060 -0.00071 -0.00011 1.89884 A9 1.92628 -0.00004 -0.00013 -0.00056 -0.00069 1.92559 A10 1.94230 0.00000 0.00091 -0.00024 0.00067 1.94296 A11 1.88757 0.00003 -0.00024 0.00039 0.00016 1.88773 A12 1.90221 0.00004 -0.00055 0.00095 0.00040 1.90261 A13 1.90557 0.00001 -0.00062 0.00020 -0.00042 1.90514 A14 2.14890 0.00032 0.00125 -0.00001 0.00121 2.15011 A15 1.98075 -0.00039 -0.00129 -0.00030 -0.00162 1.97913 A16 2.15352 0.00007 0.00008 0.00031 0.00036 2.15388 A17 1.86337 -0.00016 -0.00024 -0.00011 -0.00035 1.86301 D1 2.11900 -0.00000 0.06498 -0.00018 0.06480 2.18380 D2 -2.06889 0.00005 0.06644 -0.00047 0.06597 -2.00293 D3 0.08046 -0.00003 0.05996 0.00048 0.06044 0.14090 D4 -0.97630 -0.00000 -0.00038 0.00038 -0.00000 -0.97631 D5 1.09219 -0.00001 -0.00038 0.00010 -0.00028 1.09191 D6 -3.07245 -0.00003 -0.00064 -0.00019 -0.00084 -3.07330 D7 1.12806 -0.00007 -0.00208 -0.00107 -0.00315 1.12491 D8 -3.08662 -0.00008 -0.00208 -0.00135 -0.00343 -3.09005 D9 -0.96809 -0.00010 -0.00235 -0.00164 -0.00399 -0.97208 D10 -3.10458 0.00010 0.00212 0.00028 0.00240 -3.10218 D11 -1.03608 0.00010 0.00212 0.00000 0.00213 -1.03396 D12 1.08246 0.00007 0.00185 -0.00029 0.00157 1.08402 D13 -0.08791 0.00003 -0.04255 -0.00014 -0.04270 -0.13061 D14 3.05877 -0.00004 -0.03469 -0.00125 -0.03595 3.02282 D15 -2.15585 0.00010 -0.04145 0.00155 -0.03992 -2.19577 D16 0.99083 0.00004 -0.03359 0.00044 -0.03317 0.95766 D17 2.05784 -0.00009 -0.04315 0.00006 -0.04306 2.01477 D18 -1.07867 -0.00015 -0.03529 -0.00105 -0.03631 -1.11498 D19 3.13674 -0.00003 -0.01067 0.00045 -0.01020 3.12653 D20 0.00025 -0.00009 -0.00276 -0.00066 -0.00343 -0.00319 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.061039 0.001800 NO RMS Displacement 0.018563 0.001200 NO Predicted change in Energy=-7.494617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006849 -0.039654 -0.004337 2 8 0 0.010887 -0.166401 1.399468 3 1 0 0.840678 0.248366 1.699665 4 1 0 -0.139577 -1.033876 -0.457291 5 6 0 -1.154577 0.871502 -0.464263 6 1 0 -2.096390 0.476800 -0.072681 7 1 0 -1.018282 1.883911 -0.069317 8 1 0 -1.213573 0.916879 -1.556169 9 6 0 1.338150 0.495867 -0.476661 10 8 0 2.204576 0.881409 0.283047 11 8 0 1.465820 0.513169 -1.815897 12 1 0 2.348391 0.882788 -2.009515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409627 0.000000 3 H 1.924806 0.975039 0.000000 4 H 1.100573 2.054923 2.693975 0.000000 5 C 1.535909 2.430852 3.008641 2.158875 0.000000 6 H 2.153504 2.649820 3.437987 2.501836 1.093680 7 H 2.174241 2.724022 3.043030 3.071828 1.095231 8 H 2.186166 3.377660 3.907341 2.483233 1.094440 9 C 1.522791 2.391670 2.246137 2.127009 2.520901 10 O 2.412747 2.675177 2.065858 3.116324 3.441290 11 O 2.399191 3.594053 3.580516 2.610835 2.970151 12 H 3.227816 4.264492 4.053851 3.503283 3.828671 6 7 8 9 10 6 H 0.000000 7 H 1.772650 0.000000 8 H 1.781508 1.784383 0.000000 9 C 3.458269 2.765025 2.802477 0.000000 10 O 4.334577 3.393520 3.881716 1.215111 0.000000 11 O 3.966039 3.331702 2.722056 1.345418 2.255422 12 H 4.865412 4.012618 3.590860 1.876149 2.297069 11 12 11 O 0.000000 12 H 0.976237 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.688326 0.073286 0.407707 2 8 0 1.369211 -1.150360 0.246048 3 1 0 0.740686 -1.756174 -0.188288 4 1 0 0.718817 0.368836 1.467416 5 6 0 1.334691 1.182920 -0.434874 6 1 0 2.391974 1.259202 -0.165672 7 1 0 1.270590 0.937819 -1.500400 8 1 0 0.851385 2.148961 -0.258859 9 6 0 -0.775728 -0.114037 0.033075 10 8 0 -1.209697 -1.133901 -0.464962 11 8 0 -1.536266 0.964609 0.294337 12 1 0 -2.443168 0.745557 0.006963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1118110 3.2537567 2.2464080 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4679061733 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.99D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.000844 0.000441 -0.004183 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14727734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.605335701 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030421 -0.000183781 -0.000505336 2 8 -0.000112390 -0.000036333 0.000139408 3 1 0.000096536 0.000057646 -0.000010669 4 1 0.000023609 0.000065764 0.000120446 5 6 -0.000148448 0.000060531 0.000017509 6 1 0.000052523 -0.000005416 0.000005038 7 1 0.000016678 -0.000023485 -0.000013605 8 1 0.000039626 0.000008488 0.000071002 9 6 0.000440373 0.000351310 0.001170477 10 8 -0.000332430 -0.000220850 -0.000348316 11 8 -0.000033967 -0.000089390 -0.000700638 12 1 -0.000011690 0.000015515 0.000054684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170477 RMS 0.000282031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637595 RMS 0.000131966 Search for a local minimum. Step number 10 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -8.30D-06 DEPred=-7.49D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.4123D+00 4.3977D-01 Trust test= 1.11D+00 RLast= 1.47D-01 DXMaxT set to 8.40D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00047 0.00260 0.00700 0.02494 0.04293 Eigenvalues --- 0.05341 0.05433 0.05745 0.06050 0.08245 Eigenvalues --- 0.15751 0.16009 0.16078 0.16418 0.17165 Eigenvalues --- 0.18221 0.20394 0.25266 0.26116 0.30221 Eigenvalues --- 0.30841 0.31432 0.32165 0.32324 0.33856 Eigenvalues --- 0.46087 0.53443 0.54807 0.59931 1.02412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.82403171D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.59864 -0.62385 -0.52484 0.79445 -0.41499 RFO-DIIS coefs: 0.17059 0.00000 Iteration 1 RMS(Cart)= 0.00081144 RMS(Int)= 0.00001124 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00013 0.00049 0.00026 0.00076 2.66456 R2 2.07978 -0.00011 -0.00059 0.00015 -0.00044 2.07934 R3 2.90245 0.00003 0.00036 -0.00039 -0.00003 2.90242 R4 2.87766 0.00002 0.00033 -0.00019 0.00014 2.87780 R5 1.84256 0.00010 0.00028 -0.00015 0.00013 1.84269 R6 2.06676 -0.00004 -0.00016 0.00004 -0.00012 2.06664 R7 2.06969 -0.00002 -0.00014 0.00006 -0.00008 2.06961 R8 2.06819 -0.00007 -0.00035 0.00013 -0.00022 2.06797 R9 2.29623 -0.00052 -0.00072 -0.00019 -0.00091 2.29532 R10 2.54247 0.00064 0.00156 0.00029 0.00185 2.54433 R11 1.84482 -0.00002 0.00000 -0.00000 -0.00000 1.84482 A1 1.90726 0.00000 -0.00067 0.00008 -0.00059 1.90668 A2 1.94009 -0.00006 -0.00087 -0.00005 -0.00092 1.93917 A3 1.90646 -0.00005 -0.00018 -0.00051 -0.00070 1.90576 A4 1.89922 0.00003 0.00086 0.00020 0.00103 1.90025 A5 1.87188 0.00000 0.00062 -0.00004 0.00057 1.87245 A6 1.93747 0.00008 0.00034 0.00032 0.00064 1.93811 A7 1.85362 -0.00008 -0.00043 0.00008 -0.00035 1.85327 A8 1.89884 -0.00003 -0.00030 0.00014 -0.00016 1.89868 A9 1.92559 -0.00001 -0.00034 -0.00006 -0.00041 1.92518 A10 1.94296 -0.00002 -0.00007 -0.00006 -0.00012 1.94284 A11 1.88773 0.00003 0.00019 0.00018 0.00037 1.88810 A12 1.90261 0.00004 0.00051 -0.00001 0.00050 1.90311 A13 1.90514 0.00001 0.00003 -0.00019 -0.00015 1.90499 A14 2.15011 0.00012 0.00066 -0.00002 0.00067 2.15078 A15 1.97913 -0.00018 -0.00077 -0.00016 -0.00090 1.97823 A16 2.15388 0.00006 0.00003 0.00019 0.00025 2.15413 A17 1.86301 -0.00010 -0.00040 -0.00041 -0.00081 1.86220 D1 2.18380 -0.00001 -0.00181 -0.00016 -0.00198 2.18182 D2 -2.00293 -0.00000 -0.00177 0.00011 -0.00165 -2.00458 D3 0.14090 0.00002 -0.00206 0.00013 -0.00193 0.13897 D4 -0.97631 -0.00001 -0.00056 -0.00036 -0.00090 -0.97721 D5 1.09191 -0.00001 -0.00071 -0.00008 -0.00079 1.09112 D6 -3.07330 -0.00003 -0.00095 -0.00040 -0.00135 -3.07464 D7 1.12491 -0.00003 -0.00137 -0.00016 -0.00153 1.12338 D8 -3.09005 -0.00002 -0.00153 0.00012 -0.00142 -3.09147 D9 -0.97208 -0.00004 -0.00177 -0.00020 -0.00197 -0.97405 D10 -3.10218 0.00004 0.00009 0.00010 0.00018 -3.10199 D11 -1.03396 0.00005 -0.00007 0.00037 0.00030 -1.03366 D12 1.08402 0.00003 -0.00031 0.00006 -0.00026 1.08376 D13 -0.13061 0.00004 0.00244 0.00003 0.00248 -0.12814 D14 3.02282 -0.00000 0.00140 -0.00006 0.00135 3.02417 D15 -2.19577 0.00007 0.00298 0.00024 0.00323 -2.19254 D16 0.95766 0.00002 0.00195 0.00015 0.00211 0.95977 D17 2.01477 -0.00002 0.00145 -0.00016 0.00127 2.01604 D18 -1.11498 -0.00007 0.00041 -0.00025 0.00014 -1.11483 D19 3.12653 0.00001 -0.00058 0.00059 0.00002 3.12655 D20 -0.00319 -0.00004 -0.00161 0.00050 -0.00111 -0.00430 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-4.862681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006979 -0.039561 -0.004799 2 8 0 0.010410 -0.165186 1.399513 3 1 0 0.840995 0.248560 1.699144 4 1 0 -0.139264 -1.034250 -0.456290 5 6 0 -1.154956 0.871412 -0.464415 6 1 0 -2.096524 0.476146 -0.072991 7 1 0 -1.018566 1.883564 -0.068959 8 1 0 -1.213514 0.917477 -1.556200 9 6 0 1.338417 0.495981 -0.476205 10 8 0 2.205150 0.879831 0.283244 11 8 0 1.465678 0.513632 -1.816460 12 1 0 2.348408 0.883154 -2.009532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410027 0.000000 3 H 1.924966 0.975107 0.000000 4 H 1.100341 2.054672 2.693028 0.000000 5 C 1.535894 2.430399 3.008778 2.159454 0.000000 6 H 2.153323 2.649291 3.438207 2.501815 1.093618 7 H 2.173898 2.722605 3.042596 3.071943 1.095189 8 H 2.185977 3.377335 3.907137 2.484563 1.094324 9 C 1.522865 2.391456 2.245170 2.127332 2.521506 10 O 2.412834 2.674883 2.064993 3.115589 3.442292 11 O 2.399345 3.594591 3.580498 2.611865 2.970480 12 H 3.227725 4.264603 4.053305 3.503928 3.828979 6 7 8 9 10 6 H 0.000000 7 H 1.772804 0.000000 8 H 1.781682 1.784156 0.000000 9 C 3.458583 2.765249 2.802927 0.000000 10 O 4.335235 3.394683 3.882297 1.214632 0.000000 11 O 3.966154 3.331958 2.721928 1.346400 2.256032 12 H 4.865518 4.012874 3.590818 1.876453 2.297249 11 12 11 O 0.000000 12 H 0.976235 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.688115 0.073437 0.407925 2 8 0 1.369015 -1.150523 0.245224 3 1 0 0.739587 -1.756185 -0.188167 4 1 0 0.718783 0.367410 1.467825 5 6 0 1.335503 1.182698 -0.434333 6 1 0 2.392522 1.258529 -0.164224 7 1 0 1.271831 0.937121 -1.499733 8 1 0 0.852066 2.148687 -0.259121 9 6 0 -0.775796 -0.114347 0.032664 10 8 0 -1.210135 -1.134248 -0.463805 11 8 0 -1.536223 0.965685 0.293577 12 1 0 -2.442976 0.746395 0.005920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1114420 3.2537888 2.2456400 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4511775950 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.99D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000062 0.000037 0.000137 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=14727734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -343.605337167 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003225 0.000009969 -0.000013770 2 8 -0.000041659 -0.000014329 0.000041425 3 1 0.000023786 0.000008431 0.000018847 4 1 0.000011107 0.000007926 -0.000036592 5 6 0.000007746 -0.000002808 -0.000021593 6 1 0.000013735 0.000009597 -0.000001864 7 1 -0.000010040 -0.000009641 0.000009032 8 1 -0.000012329 -0.000002347 -0.000005430 9 6 -0.000045884 -0.000030336 0.000048152 10 8 0.000047512 0.000018333 -0.000038669 11 8 0.000009311 0.000008869 0.000008832 12 1 -0.000006511 -0.000003665 -0.000008368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048152 RMS 0.000022083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097335 RMS 0.000022924 Search for a local minimum. Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.47D-06 DEPred=-4.86D-07 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 1.4123D+00 2.3063D-02 Trust test= 3.01D+00 RLast= 7.69D-03 DXMaxT set to 8.40D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00260 0.00705 0.02487 0.04348 Eigenvalues --- 0.05285 0.05458 0.05745 0.05961 0.08205 Eigenvalues --- 0.15641 0.15773 0.16019 0.16298 0.17130 Eigenvalues --- 0.18230 0.20458 0.22217 0.25764 0.29600 Eigenvalues --- 0.30588 0.30976 0.32164 0.32238 0.33348 Eigenvalues --- 0.43470 0.50751 0.53467 0.56567 0.99026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.47102443D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.78569 0.35490 -0.15663 -0.11245 0.14247 RFO-DIIS coefs: -0.01398 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086221 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66456 0.00006 -0.00007 0.00018 0.00011 2.66467 R2 2.07934 0.00001 0.00003 0.00004 0.00007 2.07941 R3 2.90242 0.00000 -0.00002 -0.00005 -0.00007 2.90235 R4 2.87780 -0.00000 0.00005 -0.00004 0.00001 2.87781 R5 1.84269 0.00003 0.00006 -0.00002 0.00003 1.84272 R6 2.06664 -0.00002 -0.00002 -0.00002 -0.00005 2.06659 R7 2.06961 -0.00001 -0.00004 0.00001 -0.00003 2.06958 R8 2.06797 0.00001 -0.00007 0.00006 -0.00001 2.06796 R9 2.29532 0.00002 -0.00000 -0.00003 -0.00003 2.29529 R10 2.54433 -0.00000 -0.00002 0.00010 0.00008 2.54441 R11 1.84482 -0.00001 0.00001 -0.00002 -0.00001 1.84481 A1 1.90668 0.00001 0.00013 0.00014 0.00028 1.90695 A2 1.93917 -0.00001 -0.00014 -0.00006 -0.00020 1.93897 A3 1.90576 0.00004 0.00008 0.00010 0.00018 1.90594 A4 1.90025 -0.00000 -0.00009 -0.00001 -0.00011 1.90014 A5 1.87245 -0.00002 -0.00025 -0.00018 -0.00044 1.87201 A6 1.93811 -0.00001 0.00028 0.00001 0.00028 1.93839 A7 1.85327 0.00002 -0.00007 0.00010 0.00003 1.85331 A8 1.89868 -0.00000 -0.00010 0.00006 -0.00004 1.89863 A9 1.92518 0.00000 -0.00002 0.00004 0.00002 1.92521 A10 1.94284 0.00001 -0.00003 0.00008 0.00005 1.94288 A11 1.88810 -0.00001 -0.00001 -0.00007 -0.00008 1.88802 A12 1.90311 -0.00001 0.00007 -0.00009 -0.00002 1.90309 A13 1.90499 0.00000 0.00009 -0.00002 0.00007 1.90506 A14 2.15078 0.00010 -0.00007 0.00039 0.00033 2.15110 A15 1.97823 -0.00005 0.00007 -0.00028 -0.00019 1.97804 A16 2.15413 -0.00005 -0.00003 -0.00011 -0.00013 2.15399 A17 1.86220 0.00002 0.00011 -0.00008 0.00002 1.86222 D1 2.18182 0.00000 -0.00309 -0.00004 -0.00313 2.17869 D2 -2.00458 -0.00000 -0.00322 0.00000 -0.00321 -2.00779 D3 0.13897 0.00000 -0.00291 0.00004 -0.00287 0.13610 D4 -0.97721 0.00001 0.00014 -0.00008 0.00006 -0.97715 D5 1.09112 0.00000 0.00006 -0.00011 -0.00005 1.09107 D6 -3.07464 0.00001 0.00014 -0.00005 0.00009 -3.07455 D7 1.12338 0.00001 0.00016 0.00005 0.00021 1.12359 D8 -3.09147 0.00000 0.00008 0.00002 0.00010 -3.09137 D9 -0.97405 0.00002 0.00016 0.00008 0.00024 -0.97381 D10 -3.10199 -0.00002 -0.00005 -0.00017 -0.00023 -3.10222 D11 -1.03366 -0.00003 -0.00013 -0.00020 -0.00034 -1.03400 D12 1.08376 -0.00002 -0.00005 -0.00015 -0.00020 1.08356 D13 -0.12814 0.00001 0.00193 0.00004 0.00198 -0.12616 D14 3.02417 0.00001 0.00155 0.00001 0.00156 3.02574 D15 -2.19254 -0.00001 0.00188 -0.00009 0.00180 -2.19074 D16 0.95977 -0.00001 0.00149 -0.00011 0.00138 0.96115 D17 2.01604 0.00001 0.00201 0.00004 0.00204 2.01808 D18 -1.11483 0.00001 0.00162 0.00001 0.00162 -1.11321 D19 3.12655 0.00000 0.00039 0.00009 0.00047 3.12702 D20 -0.00430 0.00000 -0.00000 0.00006 0.00005 -0.00424 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002530 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-7.054051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006989 -0.039126 -0.004517 2 8 0 0.009895 -0.164056 1.399921 3 1 0 0.841674 0.247403 1.699447 4 1 0 -0.138926 -1.033972 -0.455856 5 6 0 -1.155077 0.871344 -0.464725 6 1 0 -2.096577 0.475986 -0.073300 7 1 0 -1.019096 1.883663 -0.069598 8 1 0 -1.213495 0.916944 -1.556530 9 6 0 1.338537 0.496054 -0.475982 10 8 0 2.206147 0.878492 0.283155 11 8 0 1.465082 0.514633 -1.816338 12 1 0 2.348077 0.883395 -2.009626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410085 0.000000 3 H 1.925051 0.975126 0.000000 4 H 1.100378 2.054947 2.692365 0.000000 5 C 1.535856 2.430251 3.009977 2.159368 0.000000 6 H 2.153242 2.649011 3.439216 2.501743 1.093593 7 H 2.173871 2.722400 3.044558 3.071887 1.095174 8 H 2.185971 3.377254 3.908119 2.484402 1.094317 9 C 1.522871 2.391661 2.245260 2.127036 2.521722 10 O 2.413037 2.675368 2.065416 3.114967 3.443428 11 O 2.399236 3.594789 3.580613 2.611882 2.969736 12 H 3.227668 4.264886 4.053512 3.503667 3.828701 6 7 8 9 10 6 H 0.000000 7 H 1.772720 0.000000 8 H 1.781642 1.784182 0.000000 9 C 3.458694 2.765690 2.803141 0.000000 10 O 4.336185 3.396615 3.883281 1.214617 0.000000 11 O 3.965487 3.331139 2.721053 1.346444 2.255979 12 H 4.865212 4.012742 3.590434 1.876504 2.297175 11 12 11 O 0.000000 12 H 0.976230 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.688149 0.072948 0.407710 2 8 0 1.369000 -1.150982 0.244070 3 1 0 0.738611 -1.757169 -0.187226 4 1 0 0.718609 0.366332 1.467818 5 6 0 1.335935 1.182637 -0.433609 6 1 0 2.392908 1.257948 -0.163273 7 1 0 1.272458 0.937846 -1.499186 8 1 0 0.852784 2.148645 -0.257757 9 6 0 -0.775885 -0.114256 0.032616 10 8 0 -1.211279 -1.134269 -0.462661 11 8 0 -1.535478 0.966597 0.292784 12 1 0 -2.442515 0.747656 0.005775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1113724 3.2542540 2.2449321 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4452922952 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.99D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000042 0.000191 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=14727734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -343.605337249 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007764 0.000009661 0.000000964 2 8 -0.000003049 0.000002049 0.000000752 3 1 0.000008457 0.000001124 0.000012654 4 1 0.000004325 0.000000283 -0.000019586 5 6 0.000013357 0.000002083 -0.000014532 6 1 -0.000002091 0.000000637 0.000002785 7 1 -0.000003791 -0.000001837 0.000006669 8 1 -0.000006072 -0.000002854 -0.000003484 9 6 -0.000034284 -0.000025058 -0.000006419 10 8 0.000022583 0.000012073 0.000006020 11 8 -0.000001366 0.000004114 0.000016552 12 1 -0.000005832 -0.000002275 -0.000002374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034284 RMS 0.000010806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025297 RMS 0.000008814 Search for a local minimum. Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -8.17D-08 DEPred=-7.05D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.92D-03 DXMaxT set to 8.40D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00261 0.00713 0.02487 0.04340 Eigenvalues --- 0.05172 0.05449 0.05710 0.05954 0.08206 Eigenvalues --- 0.15572 0.15783 0.16031 0.16188 0.17102 Eigenvalues --- 0.17840 0.20197 0.20799 0.26357 0.29549 Eigenvalues --- 0.30851 0.31951 0.32187 0.33144 0.33345 Eigenvalues --- 0.43754 0.50721 0.53485 0.56241 0.99247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.00426517D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.73209 -0.78252 0.05043 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061589 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66467 0.00001 0.00004 -0.00002 0.00002 2.66470 R2 2.07941 0.00001 0.00007 0.00001 0.00008 2.07949 R3 2.90235 0.00000 -0.00005 -0.00000 -0.00005 2.90229 R4 2.87781 -0.00003 0.00000 -0.00011 -0.00011 2.87770 R5 1.84272 0.00001 0.00002 0.00001 0.00002 1.84274 R6 2.06659 0.00000 -0.00003 0.00004 0.00001 2.06660 R7 2.06958 0.00000 -0.00002 0.00001 -0.00000 2.06957 R8 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R9 2.29529 0.00002 0.00003 -0.00000 0.00003 2.29532 R10 2.54441 -0.00001 -0.00003 0.00001 -0.00002 2.54439 R11 1.84481 -0.00001 -0.00001 -0.00001 -0.00002 1.84479 A1 1.90695 0.00001 0.00023 0.00004 0.00027 1.90722 A2 1.93897 0.00000 -0.00010 0.00001 -0.00009 1.93889 A3 1.90594 0.00000 0.00017 -0.00014 0.00003 1.90597 A4 1.90014 -0.00000 -0.00013 0.00004 -0.00009 1.90005 A5 1.87201 -0.00001 -0.00035 0.00005 -0.00030 1.87171 A6 1.93839 -0.00000 0.00017 0.00000 0.00018 1.93857 A7 1.85331 0.00002 0.00004 0.00009 0.00013 1.85344 A8 1.89863 -0.00000 -0.00002 -0.00002 -0.00004 1.89859 A9 1.92521 -0.00000 0.00004 -0.00002 0.00002 1.92523 A10 1.94288 0.00000 0.00004 -0.00001 0.00003 1.94292 A11 1.88802 -0.00000 -0.00008 0.00001 -0.00007 1.88795 A12 1.90309 -0.00000 -0.00004 0.00001 -0.00003 1.90306 A13 1.90506 0.00000 0.00006 0.00003 0.00008 1.90514 A14 2.15110 0.00002 0.00021 -0.00009 0.00011 2.15122 A15 1.97804 -0.00002 -0.00010 -0.00001 -0.00011 1.97793 A16 2.15399 -0.00000 -0.00011 0.00011 -0.00000 2.15399 A17 1.86222 0.00001 0.00006 -0.00003 0.00003 1.86225 D1 2.17869 -0.00000 -0.00219 -0.00003 -0.00222 2.17647 D2 -2.00779 -0.00000 -0.00227 0.00005 -0.00222 -2.01001 D3 0.13610 0.00000 -0.00200 -0.00003 -0.00203 0.13407 D4 -0.97715 0.00000 0.00009 0.00004 0.00013 -0.97702 D5 1.09107 -0.00000 0.00001 0.00003 0.00003 1.09111 D6 -3.07455 0.00000 0.00013 0.00004 0.00017 -3.07438 D7 1.12359 0.00001 0.00023 0.00012 0.00035 1.12394 D8 -3.09137 0.00000 0.00015 0.00011 0.00025 -3.09112 D9 -0.97381 0.00001 0.00027 0.00012 0.00039 -0.97342 D10 -3.10222 -0.00000 -0.00017 0.00021 0.00003 -3.10219 D11 -1.03400 -0.00001 -0.00026 0.00020 -0.00006 -1.03406 D12 1.08356 -0.00000 -0.00013 0.00021 0.00008 1.08364 D13 -0.12616 0.00000 0.00132 0.00003 0.00135 -0.12481 D14 3.02574 0.00000 0.00107 0.00007 0.00115 3.02688 D15 -2.19074 -0.00001 0.00115 0.00003 0.00118 -2.18956 D16 0.96115 -0.00000 0.00090 0.00007 0.00098 0.96213 D17 2.01808 0.00000 0.00143 -0.00005 0.00137 2.01945 D18 -1.11321 0.00001 0.00118 -0.00001 0.00117 -1.11204 D19 3.12702 -0.00000 0.00034 -0.00005 0.00030 3.12732 D20 -0.00424 0.00000 0.00009 -0.00000 0.00009 -0.00415 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.500862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006999 -0.038849 -0.004351 2 8 0 0.009645 -0.163248 1.400149 3 1 0 0.842260 0.246581 1.699626 4 1 0 -0.138713 -1.033799 -0.455627 5 6 0 -1.155138 0.871300 -0.464975 6 1 0 -2.096597 0.475978 -0.073398 7 1 0 -1.019342 1.883777 -0.070198 8 1 0 -1.213577 0.916421 -1.556799 9 6 0 1.338570 0.496065 -0.475816 10 8 0 2.206701 0.877523 0.283241 11 8 0 1.464637 0.515377 -1.816194 12 1 0 2.347806 0.883633 -2.009607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410097 0.000000 3 H 1.925162 0.975138 0.000000 4 H 1.100420 2.055182 2.691988 0.000000 5 C 1.535828 2.430164 3.010875 2.159307 0.000000 6 H 2.153192 2.648812 3.439930 2.501767 1.093598 7 H 2.173860 2.722324 3.046022 3.071859 1.095171 8 H 2.185970 3.377203 3.908894 2.484204 1.094317 9 C 1.522815 2.391648 2.245242 2.126795 2.521805 10 O 2.413071 2.675396 2.065413 3.114489 3.444100 11 O 2.399094 3.594774 3.580586 2.611861 2.969123 12 H 3.227558 4.264902 4.053506 3.503452 3.828401 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 H 1.781627 1.784233 0.000000 9 C 3.458716 2.765867 2.803333 0.000000 10 O 4.336681 3.397767 3.884013 1.214630 0.000000 11 O 3.965006 3.330341 2.720468 1.346433 2.255978 12 H 4.864957 4.012391 3.590203 1.876508 2.297193 11 12 11 O 0.000000 12 H 0.976222 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.688150 0.072617 0.407591 2 8 0 1.368817 -1.151335 0.243255 3 1 0 0.737752 -1.757897 -0.186554 4 1 0 0.718470 0.365633 1.467849 5 6 0 1.336212 1.182585 -0.433096 6 1 0 2.393221 1.257393 -0.162737 7 1 0 1.272710 0.938407 -1.498810 8 1 0 0.853408 2.148657 -0.256647 9 6 0 -0.775913 -0.114154 0.032621 10 8 0 -1.211931 -1.134301 -0.461864 11 8 0 -1.534901 0.967255 0.292184 12 1 0 -2.442125 0.748569 0.005599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1112134 3.2549657 2.2445991 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4464434997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.99D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000023 -0.000023 0.000142 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=14727734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -343.605337263 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010987 0.000000808 0.000009634 2 8 -0.000007644 -0.000003415 -0.000004911 3 1 -0.000001375 -0.000002159 -0.000006776 4 1 -0.000001933 -0.000000344 0.000003023 5 6 -0.000001291 0.000002222 -0.000000099 6 1 -0.000001192 -0.000000451 0.000000731 7 1 -0.000000433 -0.000000391 0.000000998 8 1 0.000000362 -0.000000633 0.000002025 9 6 -0.000007504 -0.000000924 -0.000002550 10 8 0.000004465 0.000002081 -0.000001703 11 8 0.000005750 0.000002016 0.000001844 12 1 -0.000000192 0.000001190 -0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010987 RMS 0.000003824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010964 RMS 0.000003167 Search for a local minimum. Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.44D-08 DEPred=-1.50D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 4.85D-03 DXMaxT set to 8.40D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00260 0.00715 0.02489 0.04337 Eigenvalues --- 0.05248 0.05522 0.05727 0.05935 0.08217 Eigenvalues --- 0.15598 0.15847 0.16047 0.16329 0.16729 Eigenvalues --- 0.18583 0.20132 0.20985 0.26114 0.29620 Eigenvalues --- 0.30840 0.32142 0.32188 0.33226 0.33550 Eigenvalues --- 0.43717 0.51846 0.53480 0.56741 0.98844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.63257287D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01039 -0.01039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003796 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 2.66470 -0.00001 0.00000 -0.00002 -0.00002 2.66468 R2 2.07949 -0.00000 0.00000 0.00000 0.00000 2.07949 R3 2.90229 0.00000 -0.00000 0.00000 0.00000 2.90230 R4 2.87770 0.00000 -0.00000 0.00001 0.00001 2.87771 R5 1.84274 -0.00000 0.00000 -0.00001 -0.00001 1.84274 R6 2.06660 0.00000 0.00000 0.00001 0.00001 2.06661 R7 2.06957 -0.00000 -0.00000 0.00000 0.00000 2.06957 R8 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R9 2.29532 0.00000 0.00000 0.00000 0.00000 2.29532 R10 2.54439 0.00000 -0.00000 -0.00000 -0.00000 2.54439 R11 1.84479 0.00000 -0.00000 0.00000 0.00000 1.84479 A1 1.90722 -0.00000 0.00000 -0.00003 -0.00003 1.90719 A2 1.93889 -0.00000 -0.00000 -0.00002 -0.00002 1.93886 A3 1.90597 0.00001 0.00000 0.00004 0.00004 1.90601 A4 1.90005 0.00000 -0.00000 -0.00001 -0.00001 1.90004 A5 1.87171 0.00000 -0.00000 0.00002 0.00001 1.87173 A6 1.93857 -0.00000 0.00000 0.00000 0.00001 1.93858 A7 1.85344 -0.00001 0.00000 -0.00005 -0.00005 1.85339 A8 1.89859 0.00000 -0.00000 0.00000 -0.00000 1.89859 A9 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A10 1.94292 -0.00000 0.00000 -0.00001 -0.00001 1.94291 A11 1.88795 -0.00000 -0.00000 -0.00000 -0.00000 1.88795 A12 1.90306 0.00000 -0.00000 -0.00000 -0.00000 1.90306 A13 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A14 2.15122 0.00000 0.00000 0.00001 0.00001 2.15123 A15 1.97793 0.00000 -0.00000 0.00002 0.00001 1.97794 A16 2.15399 -0.00001 -0.00000 -0.00002 -0.00002 2.15397 A17 1.86225 0.00000 0.00000 0.00002 0.00002 1.86228 D1 2.17647 0.00000 -0.00002 -0.00004 -0.00006 2.17641 D2 -2.01001 -0.00000 -0.00002 -0.00008 -0.00010 -2.01011 D3 0.13407 -0.00000 -0.00002 -0.00006 -0.00008 0.13399 D4 -0.97702 0.00000 0.00000 0.00006 0.00006 -0.97696 D5 1.09111 0.00000 0.00000 0.00006 0.00006 1.09117 D6 -3.07438 0.00000 0.00000 0.00006 0.00007 -3.07431 D7 1.12394 -0.00000 0.00000 0.00000 0.00001 1.12395 D8 -3.09112 -0.00000 0.00000 0.00000 0.00000 -3.09111 D9 -0.97342 -0.00000 0.00000 0.00001 0.00001 -0.97341 D10 -3.10219 -0.00000 0.00000 0.00002 0.00002 -3.10217 D11 -1.03406 -0.00000 -0.00000 0.00002 0.00002 -1.03404 D12 1.08364 -0.00000 0.00000 0.00002 0.00002 1.08366 D13 -0.12481 0.00000 0.00001 -0.00005 -0.00004 -0.12485 D14 3.02688 0.00000 0.00001 -0.00006 -0.00005 3.02683 D15 -2.18956 -0.00000 0.00001 -0.00005 -0.00004 -2.18960 D16 0.96213 -0.00000 0.00001 -0.00005 -0.00004 0.96209 D17 2.01945 -0.00000 0.00001 -0.00005 -0.00003 2.01942 D18 -1.11204 -0.00000 0.00001 -0.00005 -0.00004 -1.11208 D19 3.12732 -0.00000 0.00000 -0.00000 0.00000 3.12732 D20 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.149969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5358 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5228 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9751 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0943 -DE/DX = 0.0 ! ! R9 R(9,10) 1.2146 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3464 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2757 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.0899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2039 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8648 -DE/DX = 0.0 ! ! A5 A(4,1,9) 107.2413 -DE/DX = 0.0 ! ! A6 A(5,1,9) 111.0718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.1942 -DE/DX = 0.0 ! ! A8 A(1,5,6) 108.7814 -DE/DX = 0.0 ! ! A9 A(1,5,7) 110.3074 -DE/DX = 0.0 ! ! A10 A(1,5,8) 111.321 -DE/DX = 0.0 ! ! A11 A(6,5,7) 108.1717 -DE/DX = 0.0 ! ! A12 A(6,5,8) 109.0371 -DE/DX = 0.0 ! ! A13 A(7,5,8) 109.1566 -DE/DX = 0.0 ! ! A14 A(1,9,10) 123.2557 -DE/DX = 0.0 ! ! A15 A(1,9,11) 113.327 -DE/DX = 0.0 ! ! A16 A(10,9,11) 123.4146 -DE/DX = 0.0 ! ! A17 A(9,11,12) 106.6993 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 124.7024 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -115.1649 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 7.6816 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -55.9791 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 62.5158 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -176.149 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 64.3972 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -177.1079 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -55.7727 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) -177.7422 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) -59.2473 -DE/DX = 0.0 ! ! D12 D(9,1,5,8) 62.0879 -DE/DX = 0.0 ! ! D13 D(2,1,9,10) -7.1513 -DE/DX = 0.0 ! ! D14 D(2,1,9,11) 173.4276 -DE/DX = 0.0 ! ! D15 D(4,1,9,10) -125.4527 -DE/DX = 0.0 ! ! D16 D(4,1,9,11) 55.1262 -DE/DX = 0.0 ! ! D17 D(5,1,9,10) 115.706 -DE/DX = 0.0 ! ! D18 D(5,1,9,11) -63.7151 -DE/DX = 0.0 ! ! D19 D(1,9,11,12) 179.1823 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.2378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006999 -0.038849 -0.004351 2 8 0 0.009645 -0.163248 1.400149 3 1 0 0.842260 0.246581 1.699626 4 1 0 -0.138713 -1.033799 -0.455627 5 6 0 -1.155138 0.871300 -0.464975 6 1 0 -2.096597 0.475978 -0.073398 7 1 0 -1.019342 1.883777 -0.070198 8 1 0 -1.213577 0.916421 -1.556799 9 6 0 1.338570 0.496065 -0.475816 10 8 0 2.206701 0.877523 0.283241 11 8 0 1.464637 0.515377 -1.816194 12 1 0 2.347806 0.883633 -2.009607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410097 0.000000 3 H 1.925162 0.975138 0.000000 4 H 1.100420 2.055182 2.691988 0.000000 5 C 1.535828 2.430164 3.010875 2.159307 0.000000 6 H 2.153192 2.648812 3.439930 2.501767 1.093598 7 H 2.173860 2.722324 3.046022 3.071859 1.095171 8 H 2.185970 3.377203 3.908894 2.484204 1.094317 9 C 1.522815 2.391648 2.245242 2.126795 2.521805 10 O 2.413071 2.675396 2.065413 3.114489 3.444100 11 O 2.399094 3.594774 3.580586 2.611861 2.969123 12 H 3.227558 4.264902 4.053506 3.503452 3.828401 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 H 1.781627 1.784233 0.000000 9 C 3.458716 2.765867 2.803333 0.000000 10 O 4.336681 3.397767 3.884013 1.214630 0.000000 11 O 3.965006 3.330341 2.720468 1.346433 2.255978 12 H 4.864957 4.012391 3.590203 1.876508 2.297193 11 12 11 O 0.000000 12 H 0.976222 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.688150 0.072617 0.407591 2 8 0 1.368817 -1.151335 0.243255 3 1 0 0.737752 -1.757897 -0.186554 4 1 0 0.718470 0.365633 1.467849 5 6 0 1.336212 1.182585 -0.433096 6 1 0 2.393221 1.257393 -0.162737 7 1 0 1.272710 0.938407 -1.498810 8 1 0 0.853408 2.148657 -0.256647 9 6 0 -0.775913 -0.114154 0.032621 10 8 0 -1.211931 -1.134301 -0.461864 11 8 0 -1.534901 0.967255 0.292184 12 1 0 -2.442125 0.748569 0.005599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1112134 3.2549657 2.2445991 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21674 -19.16156 -19.14168 -10.33546 -10.25636 Alpha occ. eigenvalues -- -10.18695 -1.12651 -1.04261 -1.01478 -0.77415 Alpha occ. eigenvalues -- -0.67750 -0.60395 -0.54057 -0.50725 -0.48461 Alpha occ. eigenvalues -- -0.45635 -0.42962 -0.40949 -0.39734 -0.37914 Alpha occ. eigenvalues -- -0.34520 -0.33761 -0.29727 -0.27062 Alpha virt. eigenvalues -- -0.00675 0.05877 0.10454 0.12960 0.13986 Alpha virt. eigenvalues -- 0.16680 0.17087 0.21539 0.22321 0.24390 Alpha virt. eigenvalues -- 0.30918 0.38291 0.50233 0.52563 0.55074 Alpha virt. eigenvalues -- 0.57335 0.59445 0.64189 0.65956 0.70001 Alpha virt. eigenvalues -- 0.73106 0.76008 0.77818 0.80752 0.84821 Alpha virt. eigenvalues -- 0.87324 0.88821 0.90747 0.91845 0.95168 Alpha virt. eigenvalues -- 0.95701 0.99518 1.01350 1.05967 1.06761 Alpha virt. eigenvalues -- 1.11391 1.22165 1.24100 1.33852 1.34268 Alpha virt. eigenvalues -- 1.39866 1.51478 1.52752 1.61927 1.65320 Alpha virt. eigenvalues -- 1.71863 1.72687 1.77649 1.79069 1.79673 Alpha virt. eigenvalues -- 1.82751 1.86903 1.93614 1.94757 2.02093 Alpha virt. eigenvalues -- 2.05231 2.10265 2.17160 2.20121 2.27910 Alpha virt. eigenvalues -- 2.33591 2.37350 2.46975 2.49108 2.50539 Alpha virt. eigenvalues -- 2.59538 2.65921 2.73067 2.77963 2.89447 Alpha virt. eigenvalues -- 2.98636 3.09540 3.74229 3.90848 4.07357 Alpha virt. eigenvalues -- 4.23926 4.29770 4.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868829 0.295208 -0.048320 0.367592 0.334661 -0.027239 2 O 0.295208 8.245126 0.235012 -0.044939 -0.059718 -0.000183 3 H -0.048320 0.235012 0.362620 0.006296 0.004167 -0.000436 4 H 0.367592 -0.044939 0.006296 0.610134 -0.061911 -0.005608 5 C 0.334661 -0.059718 0.004167 -0.061911 5.181928 0.376710 6 H -0.027239 -0.000183 -0.000436 -0.005608 0.376710 0.536227 7 H -0.029919 0.002447 0.001023 0.005872 0.363105 -0.028653 8 H -0.021668 0.003599 -0.000228 0.002905 0.342481 -0.026600 9 C 0.318350 -0.028788 -0.008593 -0.042635 -0.032009 0.004195 10 O -0.074983 -0.015227 0.036958 0.001514 -0.001486 -0.000065 11 O -0.085586 0.001236 0.001183 0.002587 0.003796 -0.000001 12 H 0.009106 -0.000096 -0.000144 -0.000502 -0.000408 0.000015 7 8 9 10 11 12 1 C -0.029919 -0.021668 0.318350 -0.074983 -0.085586 0.009106 2 O 0.002447 0.003599 -0.028788 -0.015227 0.001236 -0.000096 3 H 0.001023 -0.000228 -0.008593 0.036958 0.001183 -0.000144 4 H 0.005872 0.002905 -0.042635 0.001514 0.002587 -0.000502 5 C 0.363105 0.342481 -0.032009 -0.001486 0.003796 -0.000408 6 H -0.028653 -0.026600 0.004195 -0.000065 -0.000001 0.000015 7 H 0.559629 -0.024471 -0.005412 0.001030 -0.000074 -0.000091 8 H -0.024471 0.565382 -0.003414 0.000109 0.003748 -0.000035 9 C -0.005412 -0.003414 4.441464 0.556465 0.254035 -0.003340 10 O 0.001030 0.000109 0.556465 8.041897 -0.082494 0.010086 11 O -0.000074 0.003748 0.254035 -0.082494 8.242391 0.216126 12 H -0.000091 -0.000035 -0.003340 0.010086 0.216126 0.351695 Mulliken charges: 1 1 C 0.093971 2 O -0.633676 3 H 0.410460 4 H 0.158695 5 C -0.451314 6 H 0.171639 7 H 0.155514 8 H 0.158192 9 C 0.549682 10 O -0.473804 11 O -0.556947 12 H 0.417589 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252666 2 O -0.223216 5 C 0.034030 9 C 0.549682 10 O -0.473804 11 O -0.139358 Electronic spatial extent (au): = 560.8222 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5103 Y= 1.7903 Z= -0.0597 Tot= 2.3430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3547 YY= -37.0277 ZZ= -34.9396 XY= -0.1758 XZ= -0.8908 YZ= -0.3718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7527 YY= -1.9204 ZZ= 0.1678 XY= -0.1758 XZ= -0.8908 YZ= -0.3718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0010 YYY= -8.3506 ZZZ= 0.4536 XYY= 0.7902 XXY= 11.2212 XXZ= -0.5364 XZZ= -1.2595 YZZ= -1.0414 YYZ= -1.3179 XYZ= 4.4780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.7291 YYYY= -223.0646 ZZZZ= -69.2575 XXXY= -15.9258 XXXZ= 1.6041 YYYX= -12.4903 YYYZ= 4.3746 ZZZX= 1.4765 ZZZY= 2.4226 XXYY= -105.9614 XXZZ= -73.7984 YYZZ= -53.2377 XXYZ= -0.4885 YYXZ= -2.2960 ZZXY= -2.0649 N-N= 2.494464434997D+02 E-N=-1.304202353426D+03 KE= 3.406194847968D+02 B after Tr= -0.000753 0.083287 0.005042 Rot= 0.999966 0.004662 -0.003483 0.005775 Ang= 0.94 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,5,B7,1,A6,2,D5,0 C,1,B8,2,A7,3,D6,0 O,9,B9,1,A8,2,D7,0 O,9,B10,1,A9,2,D8,0 H,11,B11,9,A10,1,D9,0 Variables: B1=1.41009668 B2=0.97513849 B3=1.10042042 B4=1.53582821 B5=1.09359823 B6=1.09517142 B7=1.09431725 B8=1.52281543 B9=1.21463037 B10=1.34643281 B11=0.97622187 A1=106.19421438 A2=109.27572707 A3=111.08992823 A4=108.7814033 A5=110.30741798 A6=111.32096705 A7=109.20391114 A8=123.25569684 A9=113.32702347 A10=106.69927063 D1=124.70235211 D2=-115.16486904 D3=-55.97910749 D4=62.51580882 D5=-176.14902663 D6=7.6815954 D7=-7.15127237 D8=173.42759325 D9=179.1822626 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H6O3\BESSELMAN\30-Sep-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H6O3 (S)-Lactic Ac id\\0,1\C,-0.0069987321,-0.0388486902,-0.0043512135\O,0.0096449587,-0. 1632481986,1.4001488429\H,0.84226034,0.2465814034,1.6996257084\H,-0.13 87132003,-1.0337990026,-0.4556274942\C,-1.1551378588,0.8712998365,-0.4 649752315\H,-2.0965968487,0.475978349,-0.0733976754\H,-1.0193419319,1. 8837773322,-0.0701978025\H,-1.213576563,0.9164212962,-1.5567990329\C,1 .3385702768,0.4960646529,-0.4758155169\O,2.2067006652,0.8775230115,0.2 832405313\O,1.4646365973,0.5153770401,-1.8161944269\H,2.3478062704,0.8 836326045,-2.0096066945\\Version=ES64L-G16RevC.01\State=1-A\HF=-343.60 53373\RMSD=9.127e-09\RMSF=3.824e-06\Dipole=0.161066,0.2144156,-0.88194 61\Quadrupole=0.5606816,0.0235724,-0.584254,-0.4246852,-1.366436,0.180 2107\PG=C01 [X(C3H6O3)]\\@ The archive entry for this job was punched. THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 9 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 36.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:29:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" ---------------------- C3H6O3 (S)-Lactic Acid ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0069987321,-0.0388486902,-0.0043512135 O,0,0.0096449587,-0.1632481986,1.4001488429 H,0,0.84226034,0.2465814034,1.6996257084 H,0,-0.1387132003,-1.0337990026,-0.4556274942 C,0,-1.1551378588,0.8712998365,-0.4649752315 H,0,-2.0965968487,0.475978349,-0.0733976754 H,0,-1.0193419319,1.8837773322,-0.0701978025 H,0,-1.213576563,0.9164212962,-1.5567990329 C,0,1.3385702768,0.4960646529,-0.4758155169 O,0,2.2067006652,0.8775230115,0.2832405313 O,0,1.4646365973,0.5153770401,-1.8161944269 H,0,2.3478062704,0.8836326045,-2.0096066945 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5358 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5228 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9751 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0952 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.2146 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3464 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9762 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2757 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.0899 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.2039 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.8648 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 107.2413 calculate D2E/DX2 analytically ! ! A6 A(5,1,9) 111.0718 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.1942 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 108.7814 calculate D2E/DX2 analytically ! ! A9 A(1,5,7) 110.3074 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 111.321 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 108.1717 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 109.0371 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 109.1566 calculate D2E/DX2 analytically ! ! A14 A(1,9,10) 123.2557 calculate D2E/DX2 analytically ! ! A15 A(1,9,11) 113.327 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 123.4146 calculate D2E/DX2 analytically ! ! A17 A(9,11,12) 106.6993 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 124.7024 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -115.1649 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 7.6816 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) -55.9791 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 62.5158 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -176.149 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 64.3972 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.1079 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) -55.7727 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) -177.7422 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,7) -59.2473 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,8) 62.0879 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,10) -7.1513 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,11) 173.4276 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,10) -125.4527 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,11) 55.1262 calculate D2E/DX2 analytically ! ! D17 D(5,1,9,10) 115.706 calculate D2E/DX2 analytically ! ! D18 D(5,1,9,11) -63.7151 calculate D2E/DX2 analytically ! ! D19 D(1,9,11,12) 179.1823 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) -0.2378 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006999 -0.038849 -0.004351 2 8 0 0.009645 -0.163248 1.400149 3 1 0 0.842260 0.246581 1.699626 4 1 0 -0.138713 -1.033799 -0.455627 5 6 0 -1.155138 0.871300 -0.464975 6 1 0 -2.096597 0.475978 -0.073398 7 1 0 -1.019342 1.883777 -0.070198 8 1 0 -1.213577 0.916421 -1.556799 9 6 0 1.338570 0.496065 -0.475816 10 8 0 2.206701 0.877523 0.283241 11 8 0 1.464637 0.515377 -1.816194 12 1 0 2.347806 0.883633 -2.009607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410097 0.000000 3 H 1.925162 0.975138 0.000000 4 H 1.100420 2.055182 2.691988 0.000000 5 C 1.535828 2.430164 3.010875 2.159307 0.000000 6 H 2.153192 2.648812 3.439930 2.501767 1.093598 7 H 2.173860 2.722324 3.046022 3.071859 1.095171 8 H 2.185970 3.377203 3.908894 2.484204 1.094317 9 C 1.522815 2.391648 2.245242 2.126795 2.521805 10 O 2.413071 2.675396 2.065413 3.114489 3.444100 11 O 2.399094 3.594774 3.580586 2.611861 2.969123 12 H 3.227558 4.264902 4.053506 3.503452 3.828401 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 H 1.781627 1.784233 0.000000 9 C 3.458716 2.765867 2.803333 0.000000 10 O 4.336681 3.397767 3.884013 1.214630 0.000000 11 O 3.965006 3.330341 2.720468 1.346433 2.255978 12 H 4.864957 4.012391 3.590203 1.876508 2.297193 11 12 11 O 0.000000 12 H 0.976222 0.000000 Stoichiometry C3H6O3 Framework group C1[X(C3H6O3)] 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 0.688150 0.072617 0.407591 2 8 0 1.368817 -1.151335 0.243255 3 1 0 0.737752 -1.757897 -0.186554 4 1 0 0.718470 0.365633 1.467849 5 6 0 1.336212 1.182585 -0.433096 6 1 0 2.393221 1.257393 -0.162737 7 1 0 1.272710 0.938407 -1.498810 8 1 0 0.853408 2.148657 -0.256647 9 6 0 -0.775913 -0.114154 0.032621 10 8 0 -1.211931 -1.134301 -0.461864 11 8 0 -1.534901 0.967255 0.292184 12 1 0 -2.442125 0.748569 0.005599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1112134 3.2549657 2.2445991 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.4464434997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.99D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/417761/Gau-28264.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14727734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -343.605337263 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 102 NOA= 24 NOB= 24 NVA= 78 NVB= 78 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. Keep R1 ints in memory in canonical form, NReq=14736238. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.80D-15 2.56D-09 XBig12= 3.25D+01 3.25D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.80D-15 2.56D-09 XBig12= 7.42D+00 7.43D-01. 36 vectors produced by pass 2 Test12= 4.80D-15 2.56D-09 XBig12= 6.85D-02 5.87D-02. 36 vectors produced by pass 3 Test12= 4.80D-15 2.56D-09 XBig12= 1.51D-04 2.67D-03. 36 vectors produced by pass 4 Test12= 4.80D-15 2.56D-09 XBig12= 1.95D-07 7.61D-05. 22 vectors produced by pass 5 Test12= 4.80D-15 2.56D-09 XBig12= 1.40D-10 2.03D-06. 3 vectors produced by pass 6 Test12= 4.80D-15 2.56D-09 XBig12= 8.09D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21674 -19.16156 -19.14168 -10.33546 -10.25636 Alpha occ. eigenvalues -- -10.18695 -1.12651 -1.04261 -1.01478 -0.77415 Alpha occ. eigenvalues -- -0.67750 -0.60395 -0.54057 -0.50725 -0.48461 Alpha occ. eigenvalues -- -0.45635 -0.42962 -0.40949 -0.39734 -0.37914 Alpha occ. eigenvalues -- -0.34520 -0.33761 -0.29727 -0.27062 Alpha virt. eigenvalues -- -0.00675 0.05877 0.10454 0.12960 0.13986 Alpha virt. eigenvalues -- 0.16680 0.17087 0.21539 0.22321 0.24390 Alpha virt. eigenvalues -- 0.30918 0.38291 0.50233 0.52563 0.55074 Alpha virt. eigenvalues -- 0.57335 0.59445 0.64189 0.65956 0.70001 Alpha virt. eigenvalues -- 0.73106 0.76008 0.77818 0.80752 0.84821 Alpha virt. eigenvalues -- 0.87324 0.88821 0.90747 0.91845 0.95168 Alpha virt. eigenvalues -- 0.95701 0.99518 1.01350 1.05967 1.06761 Alpha virt. eigenvalues -- 1.11391 1.22165 1.24100 1.33852 1.34268 Alpha virt. eigenvalues -- 1.39866 1.51478 1.52752 1.61927 1.65320 Alpha virt. eigenvalues -- 1.71863 1.72687 1.77649 1.79069 1.79673 Alpha virt. eigenvalues -- 1.82751 1.86903 1.93614 1.94757 2.02093 Alpha virt. eigenvalues -- 2.05231 2.10265 2.17160 2.20121 2.27910 Alpha virt. eigenvalues -- 2.33591 2.37350 2.46975 2.49108 2.50539 Alpha virt. eigenvalues -- 2.59538 2.65921 2.73067 2.77963 2.89447 Alpha virt. eigenvalues -- 2.98636 3.09540 3.74229 3.90848 4.07357 Alpha virt. eigenvalues -- 4.23926 4.29770 4.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868829 0.295208 -0.048320 0.367592 0.334660 -0.027239 2 O 0.295208 8.245126 0.235012 -0.044939 -0.059718 -0.000183 3 H -0.048320 0.235012 0.362620 0.006296 0.004167 -0.000436 4 H 0.367592 -0.044939 0.006296 0.610134 -0.061911 -0.005608 5 C 0.334660 -0.059718 0.004167 -0.061911 5.181929 0.376710 6 H -0.027239 -0.000183 -0.000436 -0.005608 0.376710 0.536226 7 H -0.029919 0.002447 0.001023 0.005872 0.363105 -0.028653 8 H -0.021668 0.003599 -0.000228 0.002905 0.342481 -0.026600 9 C 0.318350 -0.028788 -0.008593 -0.042635 -0.032009 0.004195 10 O -0.074983 -0.015227 0.036958 0.001514 -0.001486 -0.000065 11 O -0.085586 0.001236 0.001183 0.002587 0.003796 -0.000001 12 H 0.009106 -0.000096 -0.000144 -0.000502 -0.000408 0.000015 7 8 9 10 11 12 1 C -0.029919 -0.021668 0.318350 -0.074983 -0.085586 0.009106 2 O 0.002447 0.003599 -0.028788 -0.015227 0.001236 -0.000096 3 H 0.001023 -0.000228 -0.008593 0.036958 0.001183 -0.000144 4 H 0.005872 0.002905 -0.042635 0.001514 0.002587 -0.000502 5 C 0.363105 0.342481 -0.032009 -0.001486 0.003796 -0.000408 6 H -0.028653 -0.026600 0.004195 -0.000065 -0.000001 0.000015 7 H 0.559629 -0.024471 -0.005412 0.001030 -0.000074 -0.000091 8 H -0.024471 0.565381 -0.003414 0.000109 0.003748 -0.000035 9 C -0.005412 -0.003414 4.441463 0.556465 0.254035 -0.003340 10 O 0.001030 0.000109 0.556465 8.041897 -0.082494 0.010086 11 O -0.000074 0.003748 0.254035 -0.082494 8.242392 0.216126 12 H -0.000091 -0.000035 -0.003340 0.010086 0.216126 0.351695 Mulliken charges: 1 1 C 0.093971 2 O -0.633676 3 H 0.410461 4 H 0.158695 5 C -0.451315 6 H 0.171639 7 H 0.155515 8 H 0.158192 9 C 0.549683 10 O -0.473804 11 O -0.556947 12 H 0.417589 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252666 2 O -0.223216 5 C 0.034030 9 C 0.549683 10 O -0.473804 11 O -0.139359 APT charges: 1 1 C 0.397757 2 O -0.599521 3 H 0.308389 4 H -0.051737 5 C 0.040244 6 H -0.004999 7 H -0.011732 8 H -0.003461 9 C 1.002845 10 O -0.705599 11 O -0.661441 12 H 0.289255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.346020 2 O -0.291132 5 C 0.020051 9 C 1.002845 10 O -0.705599 11 O -0.372186 Electronic spatial extent (au): = 560.8222 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5103 Y= 1.7903 Z= -0.0597 Tot= 2.3430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3547 YY= -37.0277 ZZ= -34.9396 XY= -0.1758 XZ= -0.8908 YZ= -0.3718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7527 YY= -1.9204 ZZ= 0.1678 XY= -0.1758 XZ= -0.8908 YZ= -0.3718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0010 YYY= -8.3506 ZZZ= 0.4536 XYY= 0.7902 XXY= 11.2212 XXZ= -0.5364 XZZ= -1.2595 YZZ= -1.0414 YYZ= -1.3179 XYZ= 4.4780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.7291 YYYY= -223.0646 ZZZZ= -69.2574 XXXY= -15.9258 XXXZ= 1.6041 YYYX= -12.4903 YYYZ= 4.3746 ZZZX= 1.4765 ZZZY= 2.4226 XXYY= -105.9614 XXZZ= -73.7983 YYZZ= -53.2377 XXYZ= -0.4885 YYXZ= -2.2960 ZZXY= -2.0649 N-N= 2.494464434997D+02 E-N=-1.304202360827D+03 KE= 3.406194884663D+02 Exact polarizability: 45.029 0.257 44.012 1.298 3.506 31.734 Approx polarizability: 57.778 -0.029 67.166 3.460 9.673 45.721 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8502 -1.5599 -0.0021 -0.0019 -0.0013 4.6287 Low frequencies --- 41.6017 232.8219 246.4893 Diagonal vibrational polarizability: 26.5814162 15.7476647 75.4295951 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 -- 41.6015 232.8218 246.4892 Red. masses -- 6.0618 1.6616 1.5493 Frc consts -- 0.0062 0.0531 0.0555 IR Inten -- 4.3129 2.2075 1.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.00 -0.01 0.05 -0.06 0.00 0.05 -0.01 2 8 0.04 0.01 -0.27 -0.03 0.03 -0.04 -0.06 0.02 -0.02 3 1 -0.17 -0.14 0.24 -0.11 -0.02 0.13 -0.14 0.01 0.12 4 1 -0.05 -0.24 0.06 -0.07 0.05 -0.06 0.01 0.06 -0.01 5 6 0.02 0.11 0.25 0.17 -0.01 0.01 0.12 -0.01 -0.01 6 1 0.01 0.05 0.29 0.04 0.20 0.44 0.23 -0.47 -0.29 7 1 0.04 0.34 0.19 0.65 -0.24 0.04 -0.26 0.24 -0.04 8 1 0.02 0.08 0.44 -0.04 -0.04 -0.37 0.53 0.13 0.33 9 6 -0.01 -0.03 -0.00 -0.02 0.02 -0.04 -0.01 0.03 -0.00 10 8 -0.09 -0.14 0.30 -0.01 -0.02 0.04 0.06 -0.01 0.02 11 8 0.06 0.09 -0.28 -0.08 -0.04 0.05 -0.10 -0.05 0.01 12 1 0.04 0.05 -0.17 -0.10 -0.13 0.15 -0.09 -0.14 0.02 4 5 6 A A A Frequencies -- 316.9805 334.2473 404.2666 Red. masses -- 2.7401 1.5079 2.8294 Frc consts -- 0.1622 0.0993 0.2724 IR Inten -- 21.7092 64.5852 13.3088 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.06 -0.00 -0.01 0.09 -0.02 -0.02 0.12 2 8 -0.17 -0.10 -0.06 -0.00 0.02 -0.09 0.18 0.10 -0.08 3 1 -0.11 0.29 -0.72 -0.36 -0.25 0.80 0.39 0.15 -0.46 4 1 0.23 -0.07 0.07 0.02 0.01 0.09 0.08 -0.12 0.14 5 6 -0.04 0.02 -0.01 -0.06 -0.07 -0.01 0.03 -0.17 0.02 6 1 -0.07 0.24 0.03 -0.06 0.03 -0.04 0.05 -0.31 -0.01 7 1 0.05 -0.13 0.01 -0.07 -0.23 0.03 0.00 -0.42 0.07 8 1 -0.22 -0.04 -0.17 -0.12 -0.07 -0.12 0.18 -0.06 -0.21 9 6 0.05 0.06 0.11 0.02 0.03 0.03 -0.07 0.01 0.11 10 8 0.20 0.02 0.06 0.09 0.04 -0.04 -0.05 0.06 -0.01 11 8 -0.07 0.01 -0.06 -0.02 0.01 0.00 -0.13 0.03 -0.05 12 1 -0.00 -0.09 -0.19 0.02 0.01 -0.11 -0.05 -0.01 -0.28 7 8 9 A A A Frequencies -- 498.6875 597.8282 648.6932 Red. masses -- 3.8575 1.6575 2.3933 Frc consts -- 0.5652 0.3490 0.5934 IR Inten -- 15.1553 49.9619 46.2909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.09 0.07 -0.05 -0.04 -0.02 -0.08 -0.06 -0.14 2 8 -0.15 0.19 -0.07 0.04 -0.01 0.01 0.06 -0.04 0.02 3 1 -0.06 0.27 -0.30 0.13 -0.03 -0.09 0.17 -0.16 0.03 4 1 -0.26 0.06 0.08 -0.16 -0.09 -0.01 -0.08 -0.02 -0.15 5 6 -0.01 -0.09 0.02 -0.06 -0.08 0.04 -0.02 -0.02 0.00 6 1 -0.01 -0.36 0.08 -0.05 -0.07 0.00 -0.06 -0.08 0.17 7 1 0.03 -0.31 0.07 -0.10 -0.08 0.04 0.13 0.19 -0.06 8 1 0.25 0.09 -0.22 -0.06 -0.08 0.04 -0.03 -0.05 0.14 9 6 -0.02 -0.10 -0.01 0.01 0.08 -0.11 -0.09 0.04 -0.02 10 8 0.08 -0.15 -0.03 0.09 -0.01 0.03 0.14 -0.07 0.03 11 8 0.22 0.02 0.05 -0.02 0.08 -0.02 -0.07 0.12 0.10 12 1 0.12 0.41 0.09 -0.22 -0.24 0.86 0.03 0.59 -0.58 10 11 12 A A A Frequencies -- 745.9936 809.0903 940.2530 Red. masses -- 3.3123 2.4932 2.0716 Frc consts -- 1.0861 0.9616 1.0791 IR Inten -- 62.7779 28.1047 0.9565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 -0.11 -0.04 -0.17 -0.17 -0.03 0.05 2 8 0.02 -0.04 -0.00 -0.02 0.06 0.01 0.05 -0.12 -0.01 3 1 -0.05 -0.07 0.15 0.11 -0.10 0.05 0.09 -0.17 0.01 4 1 0.32 0.08 -0.02 0.04 0.18 -0.23 -0.29 -0.23 0.09 5 6 0.07 0.10 -0.06 -0.08 -0.08 -0.00 -0.02 0.18 -0.05 6 1 0.04 0.03 0.09 -0.18 -0.33 0.46 0.00 -0.26 -0.01 7 1 0.19 0.18 -0.09 0.29 0.28 -0.10 0.08 -0.20 0.03 8 1 0.12 0.12 -0.03 0.04 -0.07 0.23 0.40 0.46 -0.47 9 6 -0.18 -0.15 0.26 0.07 -0.01 0.18 0.03 0.02 0.01 10 8 0.04 -0.08 -0.13 0.03 0.13 0.01 0.02 0.04 0.03 11 8 -0.01 0.13 -0.08 0.05 -0.06 -0.06 0.02 -0.02 -0.00 12 1 -0.25 0.13 0.69 0.12 -0.41 -0.00 0.06 -0.15 -0.05 13 14 15 A A A Frequencies -- 1060.7334 1115.5021 1162.5546 Red. masses -- 1.7727 2.6031 2.8280 Frc consts -- 1.1752 1.9085 2.2520 IR Inten -- 49.7245 28.9070 247.0946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.05 -0.04 -0.18 0.23 0.16 -0.15 -0.08 2 8 -0.05 0.09 0.01 -0.03 0.08 -0.02 -0.09 0.11 0.04 3 1 0.22 -0.19 0.02 0.08 -0.02 -0.03 0.09 -0.09 0.09 4 1 -0.37 -0.32 0.02 0.14 -0.01 0.18 0.29 -0.32 -0.03 5 6 0.14 0.02 -0.00 0.02 0.01 -0.19 -0.08 0.07 0.05 6 1 0.21 0.46 -0.42 -0.09 0.04 0.28 -0.04 -0.36 0.03 7 1 -0.26 -0.04 0.03 0.39 0.60 -0.34 0.06 -0.31 0.12 8 1 -0.24 -0.16 -0.02 0.03 -0.05 0.26 0.23 0.26 -0.26 9 6 -0.01 -0.01 0.08 0.03 0.03 -0.09 0.12 -0.07 -0.02 10 8 0.02 0.03 0.00 -0.01 -0.01 0.02 -0.03 -0.07 -0.03 11 8 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.07 0.15 0.04 12 1 0.04 -0.12 -0.03 0.01 -0.07 0.00 0.12 -0.42 -0.15 16 17 18 A A A Frequencies -- 1204.2924 1291.6171 1367.8435 Red. masses -- 1.9025 1.3011 1.7890 Frc consts -- 1.6257 1.2788 1.9721 IR Inten -- 55.2104 29.0821 98.5983 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.04 -0.11 0.07 0.02 0.01 0.09 0.02 2 8 -0.03 0.06 0.03 -0.02 -0.02 -0.01 -0.05 -0.01 -0.02 3 1 0.13 -0.12 0.07 0.36 -0.39 0.01 0.42 -0.46 -0.01 4 1 0.54 -0.32 -0.00 0.73 0.09 -0.02 -0.15 -0.14 0.09 5 6 -0.03 0.03 0.03 0.04 -0.01 0.03 0.01 0.01 -0.04 6 1 -0.00 -0.11 -0.03 0.04 0.10 -0.04 -0.04 -0.11 0.16 7 1 0.04 -0.12 0.05 -0.13 -0.03 0.04 -0.04 -0.07 -0.01 8 1 0.11 0.13 -0.14 -0.09 -0.06 -0.02 -0.10 -0.08 0.14 9 6 -0.11 0.08 -0.03 -0.01 0.02 -0.04 0.18 -0.12 0.00 10 8 0.03 0.06 0.03 -0.01 -0.03 -0.01 -0.01 0.04 0.01 11 8 0.03 -0.14 -0.04 0.02 0.02 0.02 -0.07 0.00 -0.02 12 1 -0.20 0.59 0.19 0.12 -0.29 -0.08 -0.24 0.57 0.17 19 20 21 A A A Frequencies -- 1375.0122 1429.2520 1471.6432 Red. masses -- 1.2693 1.2517 1.5043 Frc consts -- 1.4139 1.5065 1.9195 IR Inten -- 13.9246 9.2505 18.9342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.02 0.02 0.02 0.00 -0.12 -0.02 -0.03 2 8 -0.00 0.00 -0.02 -0.02 -0.00 -0.01 0.05 0.01 0.02 3 1 0.04 -0.02 -0.06 0.13 -0.15 0.00 -0.44 0.46 0.04 4 1 0.02 0.89 -0.25 -0.06 0.03 0.00 0.39 -0.23 -0.01 5 6 0.01 0.04 0.05 -0.07 -0.10 0.07 0.04 -0.02 0.03 6 1 0.07 -0.03 -0.14 0.01 0.44 -0.31 0.05 -0.04 -0.02 7 1 -0.05 -0.13 0.09 0.24 0.46 -0.09 -0.19 0.30 -0.04 8 1 -0.03 0.05 -0.11 0.43 0.23 -0.35 -0.16 -0.05 -0.35 9 6 0.04 -0.02 -0.01 0.02 -0.02 0.00 0.13 -0.06 -0.01 10 8 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.02 0.01 0.00 11 8 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.04 0.01 -0.00 12 1 -0.08 0.18 0.06 -0.02 0.05 0.01 -0.10 0.21 0.06 22 23 24 A A A Frequencies -- 1523.1107 1528.9122 1830.0415 Red. masses -- 1.0836 1.0906 9.8059 Frc consts -- 1.4811 1.5021 19.3490 IR Inten -- 10.0537 1.4991 260.1838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.06 0.01 -0.01 -0.04 -0.01 -0.02 2 8 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 3 1 -0.11 0.13 0.00 -0.10 0.11 0.00 0.11 -0.14 -0.02 4 1 0.13 -0.00 -0.04 0.13 -0.08 0.01 -0.15 -0.03 0.01 5 6 -0.00 -0.02 -0.04 -0.04 0.02 0.01 -0.01 -0.01 0.00 6 1 -0.12 0.54 0.27 0.12 -0.01 -0.54 -0.01 0.01 -0.04 7 1 -0.21 -0.36 0.07 0.63 -0.26 0.02 0.04 0.04 -0.01 8 1 0.49 0.16 0.36 -0.04 -0.07 0.41 -0.01 -0.00 -0.00 9 6 0.03 -0.01 -0.00 0.03 -0.02 -0.00 0.29 0.59 0.30 10 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.17 -0.37 -0.18 11 8 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.07 -0.03 12 1 -0.02 0.06 0.02 -0.02 0.04 0.01 -0.15 0.42 0.13 25 26 27 A A A Frequencies -- 3021.8950 3063.2479 3138.4608 Red. masses -- 1.0835 1.0344 1.1032 Frc consts -- 5.8294 5.7187 6.4025 IR Inten -- 27.6198 14.1448 22.4820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.05 0.26 0.96 0.00 0.01 0.03 0.00 0.02 0.08 5 6 0.00 0.00 0.01 0.02 0.03 -0.03 -0.02 -0.05 -0.07 6 1 -0.02 0.00 -0.00 -0.49 -0.03 -0.14 0.39 0.01 0.09 7 1 -0.01 -0.02 -0.08 0.04 0.15 0.63 0.05 0.17 0.72 8 1 0.02 -0.02 -0.01 0.25 -0.49 -0.10 -0.24 0.46 0.07 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 3148.5862 3661.3047 3679.9017 Red. masses -- 1.1038 1.0651 1.0641 Frc consts -- 6.4475 8.4126 8.4902 IR Inten -- 15.5115 72.3917 52.2868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.04 -0.04 -0.03 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.62 0.65 0.44 -0.02 -0.02 -0.01 4 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 5 6 -0.08 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 0.73 0.06 0.20 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 -0.01 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.28 -0.57 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 12 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.94 0.20 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 90.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 353.094474 554.457826 804.037195 X 0.998240 0.057770 -0.013366 Y -0.058022 0.998129 -0.019270 Z 0.012228 0.020012 0.999725 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24530 0.15621 0.10772 Rotational constants (GHZ): 5.11121 3.25497 2.24460 Zero-point vibrational energy 250563.0 (Joules/Mol) 59.88600 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.86 334.98 354.64 456.06 480.91 (Kelvin) 581.65 717.50 860.14 933.32 1073.32 1164.10 1352.81 1526.16 1604.96 1672.66 1732.71 1858.35 1968.02 1978.34 2056.37 2117.37 2191.42 2199.76 2633.02 4347.83 4407.33 4515.55 4530.11 5267.80 5294.56 Zero-point correction= 0.095434 (Hartree/Particle) Thermal correction to Energy= 0.102084 Thermal correction to Enthalpy= 0.103028 Thermal correction to Gibbs Free Energy= 0.064697 Sum of electronic and zero-point Energies= -343.509903 Sum of electronic and thermal Energies= -343.503254 Sum of electronic and thermal Enthalpies= -343.502309 Sum of electronic and thermal Free Energies= -343.540640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 64.058 22.996 80.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.557 Vibrational 62.281 17.035 14.711 Vibration 1 0.594 1.981 5.181 Vibration 2 0.654 1.791 1.857 Vibration 3 0.661 1.769 1.756 Vibration 4 0.704 1.641 1.326 Vibration 5 0.716 1.607 1.239 Vibration 6 0.769 1.461 0.947 Vibration 7 0.854 1.253 0.661 Vibration 8 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.174292D-29 -29.758723 -68.521991 Total V=0 0.137410D+15 14.138020 32.553994 Vib (Bot) 0.365483D-42 -42.437133 -97.715110 Vib (Bot) 1 0.497282D+01 0.696603 1.603988 Vib (Bot) 2 0.844911D+00 -0.073189 -0.168524 Vib (Bot) 3 0.793115D+00 -0.100664 -0.231788 Vib (Bot) 4 0.594107D+00 -0.226135 -0.520696 Vib (Bot) 5 0.557539D+00 -0.253725 -0.584223 Vib (Bot) 6 0.439506D+00 -0.357035 -0.822103 Vib (Bot) 7 0.329955D+00 -0.481546 -1.108800 Vib (Bot) 8 0.250328D+00 -0.601491 -1.384985 Vib (V=0) 0.288144D+02 1.459609 3.360875 Vib (V=0) 1 0.549790D+01 0.740197 1.704366 Vib (V=0) 2 0.148177D+01 0.170781 0.393238 Vib (V=0) 3 0.143757D+01 0.157628 0.362952 Vib (V=0) 4 0.127651D+01 0.106023 0.244127 Vib (V=0) 5 0.124890D+01 0.096527 0.222262 Vib (V=0) 6 0.116571D+01 0.066589 0.153328 Vib (V=0) 7 0.109906D+01 0.041020 0.094453 Vib (V=0) 8 0.105916D+01 0.024963 0.057480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335774D+08 7.526047 17.329364 Rotational 0.142025D+06 5.152363 11.863755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011079 0.000000821 0.000009590 2 8 -0.000007623 -0.000003403 -0.000004893 3 1 -0.000001394 -0.000002172 -0.000006778 4 1 -0.000001954 -0.000000365 0.000003024 5 6 -0.000001291 0.000002265 -0.000000097 6 1 -0.000001213 -0.000000462 0.000000738 7 1 -0.000000437 -0.000000404 0.000000994 8 1 0.000000361 -0.000000637 0.000002018 9 6 -0.000007463 -0.000000884 -0.000002462 10 8 0.000004374 0.000002030 -0.000001775 11 8 0.000005764 0.000002029 0.000001868 12 1 -0.000000203 0.000001181 -0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011079 RMS 0.000003822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010947 RMS 0.000003161 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 --- 0.00041 0.00285 0.00855 0.02157 0.04190 Eigenvalues --- 0.04634 0.04703 0.05256 0.05938 0.07210 Eigenvalues --- 0.12688 0.13121 0.14809 0.15420 0.18245 Eigenvalues --- 0.18553 0.20171 0.21688 0.25028 0.28570 Eigenvalues --- 0.32167 0.34124 0.34440 0.35035 0.35605 Eigenvalues --- 0.41220 0.42868 0.48870 0.49424 0.87386 Angle between quadratic step and forces= 69.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004144 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 2.66470 -0.00001 0.00000 -0.00002 -0.00002 2.66467 R2 2.07949 -0.00000 0.00000 -0.00000 -0.00000 2.07949 R3 2.90229 0.00000 0.00000 0.00001 0.00001 2.90231 R4 2.87770 0.00000 0.00000 0.00000 0.00000 2.87771 R5 1.84274 -0.00000 0.00000 -0.00000 -0.00000 1.84274 R6 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 R7 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 R8 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R9 2.29532 0.00000 0.00000 0.00000 0.00000 2.29532 R10 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R11 1.84479 0.00000 0.00000 -0.00000 -0.00000 1.84479 A1 1.90722 -0.00000 0.00000 -0.00002 -0.00002 1.90720 A2 1.93889 -0.00000 0.00000 -0.00002 -0.00002 1.93887 A3 1.90597 0.00001 0.00000 0.00003 0.00003 1.90600 A4 1.90005 0.00000 0.00000 -0.00001 -0.00001 1.90004 A5 1.87171 0.00000 0.00000 0.00003 0.00003 1.87174 A6 1.93857 -0.00000 0.00000 -0.00001 -0.00001 1.93856 A7 1.85344 -0.00001 0.00000 -0.00004 -0.00004 1.85340 A8 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A9 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A10 1.94292 -0.00000 0.00000 -0.00001 -0.00001 1.94291 A11 1.88795 -0.00000 0.00000 -0.00000 -0.00000 1.88795 A12 1.90306 0.00000 0.00000 0.00000 0.00000 1.90306 A13 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A14 2.15122 0.00000 0.00000 0.00000 0.00000 2.15122 A15 1.97793 0.00000 0.00000 0.00002 0.00002 1.97795 A16 2.15399 -0.00001 0.00000 -0.00002 -0.00002 2.15397 A17 1.86225 0.00000 0.00000 0.00002 0.00002 1.86227 D1 2.17647 0.00000 0.00000 0.00004 0.00004 2.17651 D2 -2.01001 -0.00000 0.00000 0.00001 0.00001 -2.01000 D3 0.13407 -0.00000 0.00000 0.00000 0.00000 0.13407 D4 -0.97702 0.00000 0.00000 0.00004 0.00004 -0.97698 D5 1.09111 0.00000 0.00000 0.00003 0.00003 1.09114 D6 -3.07438 0.00000 0.00000 0.00004 0.00004 -3.07434 D7 1.12394 -0.00000 0.00000 -0.00001 -0.00001 1.12394 D8 -3.09112 -0.00000 0.00000 -0.00001 -0.00001 -3.09113 D9 -0.97342 -0.00000 0.00000 -0.00000 -0.00000 -0.97342 D10 -3.10219 -0.00000 0.00000 0.00002 0.00002 -3.10217 D11 -1.03406 -0.00000 0.00000 0.00001 0.00001 -1.03405 D12 1.08364 -0.00000 0.00000 0.00002 0.00002 1.08366 D13 -0.12481 0.00000 0.00000 -0.00009 -0.00009 -0.12490 D14 3.02688 0.00000 0.00000 -0.00008 -0.00008 3.02680 D15 -2.18956 -0.00000 0.00000 -0.00009 -0.00009 -2.18965 D16 0.96213 -0.00000 0.00000 -0.00009 -0.00009 0.96205 D17 2.01945 -0.00000 0.00000 -0.00009 -0.00009 2.01936 D18 -1.11204 -0.00000 0.00000 -0.00009 -0.00009 -1.11213 D19 3.12732 -0.00000 0.00000 -0.00003 -0.00003 3.12729 D20 -0.00415 -0.00000 0.00000 -0.00002 -0.00002 -0.00417 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-9.494132D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5358 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5228 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9751 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0943 -DE/DX = 0.0 ! ! R9 R(9,10) 1.2146 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3464 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2757 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.0899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2039 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8648 -DE/DX = 0.0 ! ! A5 A(4,1,9) 107.2413 -DE/DX = 0.0 ! ! A6 A(5,1,9) 111.0718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.1942 -DE/DX = 0.0 ! ! A8 A(1,5,6) 108.7814 -DE/DX = 0.0 ! ! A9 A(1,5,7) 110.3074 -DE/DX = 0.0 ! ! A10 A(1,5,8) 111.321 -DE/DX = 0.0 ! ! A11 A(6,5,7) 108.1717 -DE/DX = 0.0 ! ! A12 A(6,5,8) 109.0371 -DE/DX = 0.0 ! ! A13 A(7,5,8) 109.1566 -DE/DX = 0.0 ! ! A14 A(1,9,10) 123.2557 -DE/DX = 0.0 ! ! A15 A(1,9,11) 113.327 -DE/DX = 0.0 ! ! A16 A(10,9,11) 123.4146 -DE/DX = 0.0 ! ! A17 A(9,11,12) 106.6993 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 124.7024 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -115.1649 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 7.6816 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -55.9791 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 62.5158 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -176.149 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 64.3972 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -177.1079 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) -55.7727 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) -177.7422 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) -59.2473 -DE/DX = 0.0 ! ! D12 D(9,1,5,8) 62.0879 -DE/DX = 0.0 ! ! D13 D(2,1,9,10) -7.1513 -DE/DX = 0.0 ! ! D14 D(2,1,9,11) 173.4276 -DE/DX = 0.0 ! ! D15 D(4,1,9,10) -125.4527 -DE/DX = 0.0 ! ! D16 D(4,1,9,11) 55.1262 -DE/DX = 0.0 ! ! D17 D(5,1,9,10) 115.706 -DE/DX = 0.0 ! ! D18 D(5,1,9,11) -63.7151 -DE/DX = 0.0 ! ! D19 D(1,9,11,12) 179.1823 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.2378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.921816D+00 0.234302D+01 0.781549D+01 x 0.161067D+00 0.409390D+00 0.136558D+01 y 0.214416D+00 0.544992D+00 0.181790D+01 z -0.881946D+00 -0.224168D+01 -0.747745D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.402583D+02 0.596566D+01 0.663769D+01 aniso 0.143670D+02 0.212898D+01 0.236881D+01 xx 0.447552D+02 0.663204D+01 0.737914D+01 yx 0.339374D+01 0.502900D+00 0.559552D+00 yy 0.315309D+02 0.467240D+01 0.519875D+01 zx 0.295250D+00 0.437515D-01 0.486801D-01 zy -0.238482D+00 -0.353394D-01 -0.393204D-01 zz 0.444886D+02 0.659253D+01 0.733518D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01293124 0.07302141 -0.01152003 8 0.48666013 -0.31509794 -2.60002915 1 2.11832393 -1.16710604 -2.68641993 1 -0.36790586 2.09440886 0.32355890 6 -2.33656326 -1.44194945 0.84224339 1 -3.94309491 -0.92462751 -0.35034807 1 -1.99333926 -3.47054817 0.61836570 1 -2.80755025 -1.04723718 2.81678931 6 2.31348639 -0.64982134 1.52029596 8 4.16407726 -1.65031391 0.60224576 8 2.10466681 -0.09119033 3.99380409 1 3.66926011 -0.64817149 4.79697106 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.921816D+00 0.234302D+01 0.781549D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.921816D+00 0.234302D+01 0.781549D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.402583D+02 0.596566D+01 0.663769D+01 aniso 0.143670D+02 0.212898D+01 0.236881D+01 xx 0.447059D+02 0.662473D+01 0.737101D+01 yx -0.353329D+01 -0.523580D+00 -0.582561D+00 yy 0.319899D+02 0.474041D+01 0.527442D+01 zx 0.589723D+00 0.873879D-01 0.972322D-01 zy 0.214461D+01 0.317798D+00 0.353598D+00 zz 0.440790D+02 0.653183D+01 0.726764D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H6O3\BESSELMAN\30-Sep-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H6O3 (S)-Lactic Acid\\0,1\C,-0.0069987321,-0.0388486902,-0.00435 12135\O,0.0096449587,-0.1632481986,1.4001488429\H,0.84226034,0.2465814 034,1.6996257084\H,-0.1387132003,-1.0337990026,-0.4556274942\C,-1.1551 378588,0.8712998365,-0.4649752315\H,-2.0965968487,0.475978349,-0.07339 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00203,-0.00000187,0.00000020,-0.00000118,0.00000223\\\@ The archive entry for this job was punched. THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 5 minutes 13.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:34:55 2019.