Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/416724/Gau-28351.inp" -scrdir="/scratch/webmo-13362/416724/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28352. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Sep-2019 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. -------------------------------------------- #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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 3 A3 4 D2 0 H 1 B5 2 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 O 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 Variables: B1 1.51306 B2 1.35756 B3 0.9721 B4 1.21108 B5 1.09698 B6 1.52631 B7 1.09356 B8 1.09296 B9 1.09296 B10 1.44 B11 0.96613 A1 111.48809 A2 105.96564 A3 122.40817 A4 107.44194 A5 112.92848 A6 110.46877 A7 110.99651 A8 110.99651 A9 107.44194 A10 108.99865 D1 180. D2 0. D3 -56.46127 D4 180. D5 180. D6 -59.67244 D7 59.67244 D8 56.46127 D9 63.13303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 estimate D2E/DX2 ! ! R2 R(1,6) 1.097 estimate D2E/DX2 ! ! R3 R(1,7) 1.5263 estimate D2E/DX2 ! ! R4 R(1,11) 1.44 estimate D2E/DX2 ! ! R5 R(2,3) 1.3576 estimate D2E/DX2 ! ! R6 R(2,5) 1.2111 estimate D2E/DX2 ! ! R7 R(3,4) 0.9721 estimate D2E/DX2 ! ! R8 R(7,8) 1.0936 estimate D2E/DX2 ! ! R9 R(7,9) 1.093 estimate D2E/DX2 ! ! R10 R(7,10) 1.093 estimate D2E/DX2 ! ! R11 R(11,12) 0.9661 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.4419 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.9285 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.4419 estimate D2E/DX2 ! ! A4 A(6,1,7) 111.6342 estimate D2E/DX2 ! ! A5 A(6,1,11) 105.3461 estimate D2E/DX2 ! ! A6 A(7,1,11) 111.6342 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4881 estimate D2E/DX2 ! ! A8 A(1,2,5) 126.1037 estimate D2E/DX2 ! ! A9 A(3,2,5) 122.4082 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.9656 estimate D2E/DX2 ! ! A11 A(1,7,8) 110.4688 estimate D2E/DX2 ! ! A12 A(1,7,9) 110.9965 estimate D2E/DX2 ! ! A13 A(1,7,10) 110.9965 estimate D2E/DX2 ! ! A14 A(8,7,9) 108.4424 estimate D2E/DX2 ! ! A15 A(8,7,10) 108.4424 estimate D2E/DX2 ! ! A16 A(9,7,10) 107.3832 estimate D2E/DX2 ! ! A17 A(1,11,12) 108.9987 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.4613 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 123.5387 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 56.4613 estimate D2E/DX2 ! ! D6 D(11,1,2,5) -123.5387 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -59.6724 estimate D2E/DX2 ! ! D9 D(2,1,7,10) 59.6724 estimate D2E/DX2 ! ! D10 D(6,1,7,8) 58.8094 estimate D2E/DX2 ! ! D11 D(6,1,7,9) 179.137 estimate D2E/DX2 ! ! D12 D(6,1,7,10) -61.5182 estimate D2E/DX2 ! ! D13 D(11,1,7,8) -58.8094 estimate D2E/DX2 ! ! D14 D(11,1,7,9) 61.5182 estimate D2E/DX2 ! ! D15 D(11,1,7,10) -179.137 estimate D2E/DX2 ! ! D16 D(2,1,11,12) 63.133 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 177.4651 estimate D2E/DX2 ! ! D18 D(7,1,11,12) -61.194 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(5,2,3,4) 0.0 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 6 0 0.000000 0.000000 1.513063 3 8 0 1.263197 0.000000 2.010346 4 1 0 1.169646 0.000000 2.977933 5 8 0 -0.978497 0.000000 2.226693 6 1 0 0.578214 0.872304 -0.328807 7 6 0 -1.405719 0.000000 -0.594622 8 1 0 -1.358787 0.000000 -1.687175 9 1 0 -1.967123 -0.880750 -0.272661 10 1 0 -1.967123 0.880750 -0.272661 11 8 0 0.759020 -1.145072 -0.431624 12 1 0 0.313943 -1.948545 -0.132050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513063 0.000000 3 O 2.374269 1.357555 0.000000 4 H 3.199399 1.874544 0.972099 0.000000 5 O 2.432204 1.211084 2.252109 2.275715 0.000000 6 H 1.096978 2.118426 2.588774 3.470625 3.116864 7 C 1.526310 2.533452 3.729473 4.404050 2.853478 8 H 2.166301 3.476754 4.532820 5.306242 3.932299 9 H 2.172473 2.798946 4.052506 4.602325 2.828404 10 H 2.172473 2.798946 4.052506 4.602325 2.828404 11 O 1.440000 2.380989 2.743830 3.620067 3.375915 12 H 1.978086 2.569393 3.047584 3.768428 3.321279 6 7 8 9 10 6 H 0.000000 7 C 2.183474 0.000000 8 H 2.521517 1.093560 0.000000 9 H 3.091131 1.092957 1.773878 0.000000 10 H 2.545970 1.092957 1.773878 1.761500 0.000000 11 O 2.028070 2.454353 2.715272 2.743537 3.400159 12 H 2.840025 2.639704 3.002210 2.522543 3.637024 11 12 11 O 0.000000 12 H 0.966130 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 0.644560 -0.227767 0.391022 2 6 0 -0.748834 0.249454 0.044506 3 8 0 -1.676315 -0.714770 0.274738 4 1 0 -2.532603 -0.326568 0.027660 5 8 0 -1.042316 1.342933 -0.385487 6 1 0 0.630095 -0.551536 1.439032 7 6 0 1.714657 0.832242 0.144257 8 1 0 2.703354 0.446000 0.407254 9 1 0 1.730169 1.136097 -0.905499 10 1 0 1.523497 1.727957 0.740670 11 8 0 0.894268 -1.422261 -0.373457 12 1 0 0.878091 -1.202742 -1.314179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1445746 3.2403718 2.2199883 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 248.5591917705 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= 3.12D-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=15654387. 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) = -343.596862319 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0087 ********************************************************************** 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 -- -19.19853 -19.15557 -19.14790 -10.32289 -10.25813 Alpha occ. eigenvalues -- -10.18639 -1.11060 -1.02639 -1.02048 -0.77269 Alpha occ. eigenvalues -- -0.68322 -0.59745 -0.53413 -0.48884 -0.48444 Alpha occ. eigenvalues -- -0.44408 -0.42851 -0.41386 -0.39114 -0.37932 Alpha occ. eigenvalues -- -0.34799 -0.32389 -0.29937 -0.26639 Alpha virt. eigenvalues -- -0.00875 0.07034 0.08761 0.11536 0.14198 Alpha virt. eigenvalues -- 0.16089 0.16984 0.22247 0.22888 0.23529 Alpha virt. eigenvalues -- 0.31783 0.34766 0.53054 0.53234 0.55576 Alpha virt. eigenvalues -- 0.56838 0.59649 0.63027 0.66462 0.68624 Alpha virt. eigenvalues -- 0.73578 0.77821 0.79560 0.81953 0.85298 Alpha virt. eigenvalues -- 0.86380 0.88754 0.89942 0.91595 0.94816 Alpha virt. eigenvalues -- 0.95329 0.99580 1.02714 1.04099 1.07746 Alpha virt. eigenvalues -- 1.09518 1.16950 1.30278 1.32220 1.36753 Alpha virt. eigenvalues -- 1.42878 1.52663 1.54963 1.62694 1.67896 Alpha virt. eigenvalues -- 1.70355 1.73945 1.75629 1.77181 1.80506 Alpha virt. eigenvalues -- 1.86823 1.87170 1.90294 1.96039 1.99848 Alpha virt. eigenvalues -- 2.04570 2.14772 2.15460 2.19549 2.27946 Alpha virt. eigenvalues -- 2.33730 2.38966 2.42134 2.47339 2.51808 Alpha virt. eigenvalues -- 2.57980 2.68098 2.71438 2.83797 2.89079 Alpha virt. eigenvalues -- 2.98622 3.10248 3.73432 3.83240 4.08026 Alpha virt. eigenvalues -- 4.23506 4.35578 4.56729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930245 0.304994 -0.097566 0.010520 -0.080125 0.365702 2 C 0.304994 4.418582 0.290463 -0.008172 0.567511 -0.037987 3 O -0.097566 0.290463 8.223628 0.217895 -0.087234 0.001441 4 H 0.010520 -0.008172 0.217895 0.361104 0.010659 -0.000558 5 O -0.080125 0.567511 -0.087234 0.010659 8.034914 0.002529 6 H 0.365702 -0.037987 0.001441 -0.000558 0.002529 0.568964 7 C 0.348506 -0.045378 0.003536 -0.000322 0.004860 -0.043900 8 H -0.026653 0.005294 -0.000036 0.000004 0.000343 -0.003897 9 H -0.026682 -0.007974 0.000033 -0.000011 0.003855 0.004814 10 H -0.021659 0.000464 0.000004 -0.000004 0.001367 -0.000450 11 O 0.248278 -0.034200 0.001767 -0.000298 0.000197 -0.037584 12 H -0.030888 -0.002578 0.000392 -0.000118 0.000703 0.007211 7 8 9 10 11 12 1 C 0.348506 -0.026653 -0.026682 -0.021659 0.248278 -0.030888 2 C -0.045378 0.005294 -0.007974 0.000464 -0.034200 -0.002578 3 O 0.003536 -0.000036 0.000033 0.000004 0.001767 0.000392 4 H -0.000322 0.000004 -0.000011 -0.000004 -0.000298 -0.000118 5 O 0.004860 0.000343 0.003855 0.001367 0.000197 0.000703 6 H -0.043900 -0.003897 0.004814 -0.000450 -0.037584 0.007211 7 C 5.147272 0.366499 0.369819 0.349034 -0.044010 -0.004642 8 H 0.366499 0.553487 -0.030361 -0.027033 0.001052 -0.000431 9 H 0.369819 -0.030361 0.555917 -0.025326 -0.002109 0.005251 10 H 0.349034 -0.027033 -0.025326 0.557839 0.003407 -0.000065 11 O -0.044010 0.001052 -0.002109 0.003407 8.242923 0.232970 12 H -0.004642 -0.000431 0.005251 -0.000065 0.232970 0.398885 Mulliken charges: 1 1 C 0.075329 2 C 0.548983 3 O -0.554323 4 H 0.409301 5 O -0.459579 6 H 0.173715 7 C -0.451274 8 H 0.161733 9 H 0.152775 10 H 0.162423 11 O -0.612393 12 H 0.393309 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249045 2 C 0.548983 3 O -0.145022 5 O -0.459579 7 C 0.025657 11 O -0.219084 Electronic spatial extent (au): = 564.7877 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0428 Y= 0.1427 Z= -0.2232 Tot= 0.2684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2084 YY= -42.7187 ZZ= -31.3915 XY= 2.8515 XZ= -0.5357 YZ= 2.6593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5645 YY= -7.9459 ZZ= 3.3814 XY= 2.8515 XZ= -0.5357 YZ= 2.6593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2857 YYY= -1.4298 ZZZ= -5.8876 XYY= 0.6011 XXY= -1.5172 XXZ= -1.4409 XZZ= 1.2079 YZZ= -4.9479 YYZ= 0.0337 XYZ= -1.3525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.3463 YYYY= -239.7758 ZZZZ= -58.5119 XXXY= 3.1865 XXXZ= 0.5733 YYYX= 3.9805 YYYZ= 5.5464 ZZZX= -5.6547 ZZZY= 5.0165 XXYY= -111.2413 XXZZ= -73.2808 YYZZ= -43.3100 XXYZ= 3.5219 YYXZ= -2.5252 ZZXY= -4.7547 N-N= 2.485591917705D+02 E-N=-1.302651500976D+03 KE= 3.406368684330D+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 0.001502402 -0.015401068 -0.007651870 2 6 0.002595190 0.006705014 0.010901185 3 8 -0.002244217 0.000046059 -0.004391532 4 1 -0.000589577 -0.000158157 0.003245541 5 8 -0.002685228 -0.001431953 0.000622436 6 1 -0.000536270 -0.002131442 -0.001762902 7 6 0.000656054 0.004227662 0.000865026 8 1 0.002258316 -0.000226968 0.000101297 9 1 -0.000148026 -0.001284533 0.001619284 10 1 -0.000852046 0.000858990 0.000732130 11 8 0.004757620 0.010449814 -0.006288304 12 1 -0.004714218 -0.001653416 0.002007708 ------------------------------------------------------------------- Cartesian Forces: Max 0.015401068 RMS 0.004571101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010377610 RMS 0.002865065 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 --- 0.00418 0.00593 0.00981 0.01163 0.02253 Eigenvalues --- 0.04680 0.05133 0.05587 0.05594 0.08436 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18026 0.19913 0.25000 0.25000 0.29767 Eigenvalues --- 0.31045 0.34019 0.34404 0.34473 0.34473 Eigenvalues --- 0.39585 0.52950 0.53445 0.54175 0.99445 RFO step: Lambda=-2.38192509D-03 EMin= 4.17922962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03706818 RMS(Int)= 0.00084814 Iteration 2 RMS(Cart)= 0.00106196 RMS(Int)= 0.00026803 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00026803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 0.01038 0.00000 0.03317 0.03317 2.89245 R2 2.07299 -0.00145 0.00000 -0.00423 -0.00423 2.06876 R3 2.88431 -0.00306 0.00000 -0.01018 -0.01018 2.87412 R4 2.72121 -0.00569 0.00000 -0.01429 -0.01429 2.70692 R5 2.56541 -0.00306 0.00000 -0.00569 -0.00569 2.55971 R6 2.28862 0.00254 0.00000 0.00254 0.00254 2.29116 R7 1.83700 0.00329 0.00000 0.00618 0.00618 1.84318 R8 2.06653 -0.00000 0.00000 -0.00001 -0.00001 2.06652 R9 2.06539 0.00159 0.00000 0.00457 0.00457 2.06996 R10 2.06539 0.00135 0.00000 0.00388 0.00388 2.06927 R11 1.82572 0.00417 0.00000 0.00766 0.00766 1.83338 A1 1.87522 0.00140 0.00000 0.00093 0.00076 1.87597 A2 1.97097 -0.00561 0.00000 -0.01603 -0.01682 1.95415 A3 1.87522 0.00648 0.00000 0.05479 0.05468 1.92990 A4 1.94838 0.00031 0.00000 -0.02343 -0.02361 1.92477 A5 1.83864 -0.00291 0.00000 -0.02991 -0.02989 1.80875 A6 1.94838 0.00075 0.00000 0.01491 0.01458 1.96297 A7 1.94583 0.00111 0.00000 0.00440 0.00375 1.94959 A8 2.20093 -0.00179 0.00000 -0.00709 -0.00774 2.19319 A9 2.13643 0.00068 0.00000 0.00269 0.00204 2.13846 A10 1.84945 -0.00050 0.00000 -0.00310 -0.00310 1.84634 A11 1.92804 -0.00294 0.00000 -0.01824 -0.01828 1.90976 A12 1.93725 -0.00122 0.00000 -0.00857 -0.00863 1.92863 A13 1.93725 0.00085 0.00000 0.00639 0.00642 1.94367 A14 1.89268 0.00194 0.00000 0.00975 0.00962 1.90230 A15 1.89268 0.00134 0.00000 0.01022 0.01025 1.90293 A16 1.87419 0.00022 0.00000 0.00156 0.00158 1.87577 A17 1.90239 -0.00604 0.00000 -0.03721 -0.03721 1.86517 D1 -0.98543 -0.00089 0.00000 0.00463 0.00460 -0.98083 D2 2.15616 -0.00009 0.00000 0.07074 0.07058 2.22674 D3 3.14159 0.00139 0.00000 0.04425 0.04438 -3.09721 D4 0.00000 0.00220 0.00000 0.11036 0.11036 0.11036 D5 0.98543 -0.00051 0.00000 -0.00336 -0.00327 0.98216 D6 -2.15616 0.00030 0.00000 0.06275 0.06271 -2.09345 D7 3.14159 -0.00201 0.00000 -0.01357 -0.01341 3.12819 D8 -1.04148 -0.00233 0.00000 -0.01904 -0.01880 -1.06028 D9 1.04148 -0.00229 0.00000 -0.01851 -0.01831 1.02318 D10 1.02642 -0.00002 0.00000 0.01397 0.01379 1.04021 D11 3.12653 -0.00034 0.00000 0.00850 0.00840 3.13493 D12 -1.07369 -0.00031 0.00000 0.00903 0.00890 -1.06480 D13 -1.02642 0.00295 0.00000 0.05722 0.05711 -0.96931 D14 1.07369 0.00263 0.00000 0.05175 0.05172 1.12541 D15 -3.12653 0.00266 0.00000 0.05228 0.05221 -3.07432 D16 1.10188 -0.00126 0.00000 0.03863 0.03946 1.14134 D17 3.09735 0.00184 0.00000 0.04995 0.04964 -3.13619 D18 -1.06804 0.00081 0.00000 0.01101 0.01049 -1.05754 D19 3.14159 0.00053 0.00000 0.03726 0.03741 -3.10418 D20 0.00000 -0.00025 0.00000 -0.02601 -0.02617 -0.02617 Item Value Threshold Converged? Maximum Force 0.010378 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.112734 0.001800 NO RMS Displacement 0.036957 0.001200 NO Predicted change in Energy=-1.245989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007118 -0.028016 -0.004118 2 6 0 -0.000874 0.012971 1.525930 3 8 0 1.254930 0.041216 2.032824 4 1 0 1.150008 0.030907 3.002479 5 8 0 -0.986667 -0.044610 2.229409 6 1 0 0.579575 0.837304 -0.353356 7 6 0 -1.399662 0.002698 -0.581375 8 1 0 -1.345044 -0.014319 -1.673431 9 1 0 -1.973652 -0.865373 -0.239558 10 1 0 -1.941192 0.900274 -0.264915 11 8 0 0.767275 -1.147612 -0.473749 12 1 0 0.294956 -1.946752 -0.191706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530617 0.000000 3 O 2.389762 1.354542 0.000000 4 H 3.217032 1.872178 0.975370 0.000000 5 O 2.444694 1.212430 2.251837 2.273482 0.000000 6 H 1.094739 2.132642 2.604557 3.498185 3.146675 7 C 1.520920 2.529317 3.725907 4.398366 2.841358 8 H 2.148287 3.470367 4.527613 5.300139 3.919377 9 H 2.163342 2.789317 4.050848 4.590357 2.782731 10 H 2.173856 2.785546 4.028993 4.581177 2.832945 11 O 1.432441 2.436333 2.816740 3.690468 3.405876 12 H 1.949253 2.622652 3.134024 3.852930 3.335042 6 7 8 9 10 6 H 0.000000 7 C 2.160078 0.000000 8 H 2.484355 1.093553 0.000000 9 H 3.070998 1.095378 1.781975 0.000000 10 H 2.523104 1.095009 1.782074 1.766127 0.000000 11 O 1.997402 2.455689 2.680575 2.765355 3.401946 12 H 2.803232 2.612264 2.935883 2.513613 3.620949 11 12 11 O 0.000000 12 H 0.970185 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 0.654541 -0.228819 0.368883 2 6 0 -0.770658 0.233305 0.055770 3 8 0 -1.677074 -0.746344 0.287030 4 1 0 -2.541161 -0.374685 0.029020 5 8 0 -1.078401 1.309275 -0.410674 6 1 0 0.667691 -0.573818 1.407755 7 6 0 1.670410 0.885575 0.170555 8 1 0 2.669204 0.515396 0.418018 9 1 0 1.665051 1.228948 -0.869598 10 1 0 1.443055 1.749863 0.803295 11 8 0 0.978674 -1.405055 -0.381644 12 1 0 0.984810 -1.149070 -1.317429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1326981 3.1870524 2.2002968 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 247.8480207061 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= 3.30D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.002050 0.002997 -0.015542 Ang= -1.83 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=15654387. 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) = -343.597853678 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.004221991 0.000353856 -0.004918527 2 6 0.002414403 -0.006734292 0.003225125 3 8 -0.001804400 0.002394442 -0.001575239 4 1 0.000198190 -0.000147783 0.000640073 5 8 -0.000461413 0.002213776 -0.001027697 6 1 -0.000102621 0.001266614 0.000440134 7 6 -0.001290718 -0.000069788 0.000292478 8 1 0.000103040 -0.000091006 -0.000001454 9 1 -0.000670170 0.000042870 0.000115745 10 1 0.000297629 -0.000398113 0.000074393 11 8 -0.002721977 0.003075388 0.003309267 12 1 -0.000183953 -0.001905965 -0.000574298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734292 RMS 0.002094640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003352684 RMS 0.000983649 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.91D-04 DEPred=-1.25D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5618D-01 Trust test= 7.96D-01 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00564 0.01104 0.01270 0.02251 Eigenvalues --- 0.04784 0.05597 0.05658 0.05836 0.08195 Eigenvalues --- 0.15717 0.16000 0.16000 0.16000 0.16943 Eigenvalues --- 0.18447 0.19299 0.24803 0.25047 0.29374 Eigenvalues --- 0.30061 0.34113 0.34404 0.34429 0.34528 Eigenvalues --- 0.38896 0.52532 0.53269 0.53951 0.99467 RFO step: Lambda=-8.92654841D-04 EMin= 4.15544314D-03 Quartic linear search produced a step of -0.14128. Iteration 1 RMS(Cart)= 0.05279472 RMS(Int)= 0.00223409 Iteration 2 RMS(Cart)= 0.00295003 RMS(Int)= 0.00097870 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00097870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89245 0.00120 -0.00469 0.02079 0.01611 2.90855 R2 2.06876 0.00081 0.00060 -0.00021 0.00039 2.06915 R3 2.87412 0.00125 0.00144 -0.00179 -0.00035 2.87378 R4 2.70692 -0.00335 0.00202 -0.01477 -0.01275 2.69417 R5 2.55971 -0.00179 0.00080 -0.00587 -0.00507 2.55465 R6 2.29116 -0.00033 -0.00036 0.00106 0.00070 2.29186 R7 1.84318 0.00062 -0.00087 0.00426 0.00338 1.84657 R8 2.06652 0.00001 0.00000 0.00001 0.00002 2.06653 R9 2.06996 0.00035 -0.00065 0.00329 0.00264 2.07261 R10 2.06927 -0.00045 -0.00055 0.00092 0.00038 2.06964 R11 1.83338 0.00149 -0.00108 0.00640 0.00532 1.83870 A1 1.87597 0.00007 -0.00011 -0.00032 -0.00050 1.87547 A2 1.95415 -0.00044 0.00238 -0.01525 -0.01281 1.94134 A3 1.92990 -0.00078 -0.00773 0.02068 0.01299 1.94289 A4 1.92477 0.00004 0.00334 -0.00925 -0.00594 1.91883 A5 1.80875 0.00073 0.00422 -0.00281 0.00141 1.81016 A6 1.96297 0.00045 -0.00206 0.00744 0.00547 1.96844 A7 1.94959 0.00008 -0.00053 0.00547 0.00107 1.95065 A8 2.19319 -0.00112 0.00109 -0.00489 -0.00764 2.18555 A9 2.13846 0.00118 -0.00029 0.00850 0.00429 2.14275 A10 1.84634 0.00048 0.00044 0.00093 0.00137 1.84772 A11 1.90976 -0.00017 0.00258 -0.01017 -0.00758 1.90218 A12 1.92863 0.00077 0.00122 -0.00021 0.00101 1.92964 A13 1.94367 -0.00037 -0.00091 0.00075 -0.00017 1.94351 A14 1.90230 -0.00014 -0.00136 0.00558 0.00424 1.90654 A15 1.90293 0.00022 -0.00145 0.00607 0.00461 1.90754 A16 1.87577 -0.00031 -0.00022 -0.00156 -0.00179 1.87398 A17 1.86517 0.00220 0.00526 -0.00790 -0.00264 1.86253 D1 -0.98083 0.00118 -0.00065 0.11811 0.11722 -0.86362 D2 2.22674 -0.00122 -0.00997 -0.03586 -0.04557 2.18118 D3 -3.09721 0.00135 -0.00627 0.13914 0.13259 -2.96463 D4 0.11036 -0.00105 -0.01559 -0.01482 -0.03020 0.08017 D5 0.98216 0.00170 0.00046 0.12489 0.12512 1.10728 D6 -2.09345 -0.00070 -0.00886 -0.02907 -0.03766 -2.13111 D7 3.12819 0.00025 0.00189 0.00479 0.00670 3.13488 D8 -1.06028 0.00046 0.00266 0.00509 0.00774 -1.05254 D9 1.02318 0.00033 0.00259 0.00347 0.00606 1.02923 D10 1.04021 0.00042 -0.00195 0.02141 0.01946 1.05967 D11 3.13493 0.00062 -0.00119 0.02171 0.02051 -3.12775 D12 -1.06480 0.00050 -0.00126 0.02009 0.01882 -1.04597 D13 -0.96931 -0.00079 -0.00807 0.02624 0.01818 -0.95112 D14 1.12541 -0.00059 -0.00731 0.02653 0.01923 1.14464 D15 -3.07432 -0.00071 -0.00738 0.02492 0.01755 -3.05677 D16 1.14134 0.00001 -0.00557 0.03808 0.03242 1.17376 D17 -3.13619 0.00013 -0.00701 0.04538 0.03841 -3.09778 D18 -1.05754 0.00086 -0.00148 0.03639 0.03495 -1.02259 D19 -3.10418 -0.00098 -0.00529 -0.06620 -0.07192 3.10709 D20 -0.02617 0.00124 0.00370 0.08157 0.08570 0.05953 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.190744 0.001800 NO RMS Displacement 0.052738 0.001200 NO Predicted change in Energy=-5.083595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019207 -0.062709 -0.003910 2 6 0 0.004181 -0.053686 1.535131 3 8 0 1.244844 0.106531 2.047588 4 1 0 1.131896 0.131844 3.017868 5 8 0 -0.992946 -0.078120 2.225080 6 1 0 0.596232 0.808149 -0.331866 7 6 0 -1.391000 0.006837 -0.568817 8 1 0 -1.337230 0.005164 -1.661055 9 1 0 -1.982621 -0.854184 -0.234831 10 1 0 -1.910827 0.910612 -0.233480 11 8 0 0.762113 -1.169978 -0.508532 12 1 0 0.262922 -1.971773 -0.274740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539141 0.000000 3 O 2.395720 1.351861 0.000000 4 H 3.226000 1.872077 0.977160 0.000000 5 O 2.448078 1.212802 2.252400 2.277620 0.000000 6 H 1.094947 2.139851 2.564130 3.459052 3.138301 7 C 1.520737 2.525231 3.715264 4.386906 2.823389 8 H 2.142581 3.466763 4.520112 5.291970 3.902244 9 H 2.164964 2.778659 4.068039 4.610046 2.762769 10 H 2.173726 2.779408 3.975937 4.520609 2.804392 11 O 1.425692 2.448903 2.897629 3.777165 3.427101 12 H 1.943520 2.649837 3.267526 4.002698 3.378199 6 7 8 9 10 6 H 0.000000 7 C 2.155769 0.000000 8 H 2.479880 1.093562 0.000000 9 H 3.069731 1.096776 1.785811 0.000000 10 H 2.511080 1.095208 1.785166 1.766256 0.000000 11 O 1.992916 2.454471 2.667678 2.776366 3.398399 12 H 2.800415 2.595542 2.896659 2.508598 3.610406 11 12 11 O 0.000000 12 H 0.972999 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 0.654760 -0.233180 0.352929 2 6 0 -0.780466 0.190274 -0.007303 3 8 0 -1.681279 -0.763500 0.318854 4 1 0 -2.556018 -0.395802 0.085462 5 8 0 -1.102505 1.279447 -0.432607 6 1 0 0.642355 -0.587925 1.388743 7 6 0 1.623433 0.930984 0.214970 8 1 0 2.627469 0.592366 0.485391 9 1 0 1.633355 1.303650 -0.816504 10 1 0 1.336982 1.766962 0.861937 11 8 0 1.059434 -1.379387 -0.392084 12 1 0 1.124297 -1.100199 -1.321909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1384400 3.1369318 2.1922824 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 247.4559145797 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= 3.21D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999886 -0.001501 0.005805 -0.013865 Ang= -1.73 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=15654387. 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) = -343.597426223 A.U. after 12 cycles NFock= 12 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 0.001876218 -0.001246392 -0.000337726 2 6 -0.000637572 0.013616414 -0.001989831 3 8 -0.000312683 -0.004253365 0.000831001 4 1 0.000540749 -0.000070559 -0.000705195 5 8 0.001247649 -0.005449748 -0.000283583 6 1 0.000127332 0.001258538 0.002106202 7 6 -0.001416398 -0.001268332 -0.000035314 8 1 -0.000739069 0.000015876 -0.000184594 9 1 -0.000211058 0.000603897 -0.000485478 10 1 0.000454794 -0.000570691 -0.000352094 11 8 -0.002414286 -0.002644113 0.002941746 12 1 0.001484325 0.000008474 -0.001505136 ------------------------------------------------------------------- Cartesian Forces: Max 0.013616414 RMS 0.002805987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003118841 RMS 0.001423435 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= 4.27D-04 DEPred=-5.08D-04 R=-8.41D-01 Trust test=-8.41D-01 RLast= 2.67D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00561 0.01092 0.02247 0.04167 Eigenvalues --- 0.05262 0.05333 0.05609 0.05762 0.08217 Eigenvalues --- 0.15706 0.16000 0.16000 0.16009 0.16438 Eigenvalues --- 0.18195 0.19798 0.24495 0.25006 0.29339 Eigenvalues --- 0.30085 0.34050 0.34405 0.34436 0.34500 Eigenvalues --- 0.38181 0.52403 0.53132 0.54003 0.99469 RFO step: Lambda=-2.28593891D-04 EMin= 4.13322311D-03 Quartic linear search produced a step of -0.65779. Iteration 1 RMS(Cart)= 0.02748348 RMS(Int)= 0.00065721 Iteration 2 RMS(Cart)= 0.00095830 RMS(Int)= 0.00020118 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00020118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90855 -0.00213 -0.01060 0.00292 -0.00768 2.90088 R2 2.06915 0.00044 -0.00026 0.00203 0.00177 2.07092 R3 2.87378 0.00211 0.00023 0.00505 0.00528 2.87905 R4 2.69417 0.00105 0.00839 -0.00673 0.00166 2.69583 R5 2.55465 -0.00026 0.00333 -0.00319 0.00014 2.55479 R6 2.29186 -0.00108 -0.00046 -0.00046 -0.00092 2.29094 R7 1.84657 -0.00076 -0.00223 0.00084 -0.00139 1.84518 R8 2.06653 0.00015 -0.00001 0.00016 0.00015 2.06669 R9 2.07261 -0.00051 -0.00174 0.00061 -0.00113 2.07148 R10 2.06964 -0.00079 -0.00025 -0.00156 -0.00181 2.06783 R11 1.83870 -0.00113 -0.00350 0.00197 -0.00152 1.83718 A1 1.87547 -0.00155 0.00033 -0.00608 -0.00566 1.86981 A2 1.94134 0.00171 0.00843 -0.00564 0.00275 1.94409 A3 1.94289 -0.00131 -0.00855 -0.00763 -0.01622 1.92667 A4 1.91883 0.00049 0.00391 0.00512 0.00905 1.92788 A5 1.81016 0.00128 -0.00093 0.01583 0.01487 1.82503 A6 1.96844 -0.00070 -0.00360 -0.00024 -0.00394 1.96450 A7 1.95065 -0.00031 -0.00070 -0.00009 -0.00005 1.95060 A8 2.18555 0.00064 0.00502 -0.00346 0.00230 2.18786 A9 2.14275 0.00013 -0.00282 0.00396 0.00188 2.14463 A10 1.84772 0.00082 -0.00090 0.00392 0.00302 1.85074 A11 1.90218 0.00095 0.00499 0.00039 0.00538 1.90756 A12 1.92964 0.00079 -0.00067 0.00528 0.00460 1.93424 A13 1.94351 -0.00040 0.00011 -0.00308 -0.00297 1.94054 A14 1.90654 -0.00073 -0.00279 0.00005 -0.00276 1.90378 A15 1.90754 -0.00041 -0.00303 0.00012 -0.00290 1.90464 A16 1.87398 -0.00026 0.00118 -0.00278 -0.00160 1.87238 A17 1.86253 0.00312 0.00174 0.01496 0.01670 1.87923 D1 -0.86362 -0.00241 -0.07710 0.02254 -0.05449 -0.91811 D2 2.18118 0.00283 0.02997 0.02738 0.05723 2.23841 D3 -2.96463 -0.00304 -0.08721 0.02347 -0.06361 -3.02824 D4 0.08017 0.00221 0.01986 0.02831 0.04811 0.12828 D5 1.10728 -0.00242 -0.08230 0.03408 -0.04814 1.05914 D6 -2.13111 0.00283 0.02477 0.03892 0.06358 -2.06753 D7 3.13488 0.00006 -0.00440 0.01385 0.00943 -3.13887 D8 -1.05254 0.00025 -0.00509 0.01740 0.01231 -1.04023 D9 1.02923 0.00019 -0.00399 0.01538 0.01139 1.04062 D10 1.05967 0.00060 -0.01280 0.02166 0.00887 1.06854 D11 -3.12775 0.00079 -0.01349 0.02521 0.01174 -3.11600 D12 -1.04597 0.00073 -0.01238 0.02319 0.01083 -1.03515 D13 -0.95112 -0.00088 -0.01196 -0.00107 -0.01304 -0.96416 D14 1.14464 -0.00069 -0.01265 0.00249 -0.01016 1.13448 D15 -3.05677 -0.00075 -0.01154 0.00047 -0.01108 -3.06785 D16 1.17376 0.00113 -0.02133 0.02949 0.00824 1.18200 D17 -3.09778 -0.00058 -0.02527 0.02760 0.00227 -3.09551 D18 -1.02259 0.00044 -0.02299 0.04334 0.02034 -1.00225 D19 3.10709 0.00265 0.04731 0.00833 0.05594 -3.12015 D20 0.05953 -0.00247 -0.05637 0.00410 -0.05258 0.00695 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.100883 0.001800 NO RMS Displacement 0.027664 0.001200 NO Predicted change in Energy=-2.721665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017544 -0.039492 -0.005968 2 6 0 0.002614 -0.013546 1.528818 3 8 0 1.249727 0.089419 2.040520 4 1 0 1.144803 0.078459 3.011231 5 8 0 -0.988895 -0.090801 2.222107 6 1 0 0.592395 0.832436 -0.338001 7 6 0 -1.394557 0.005028 -0.576169 8 1 0 -1.344122 -0.017765 -1.668411 9 1 0 -1.983098 -0.851192 -0.226718 10 1 0 -1.920155 0.911326 -0.260330 11 8 0 0.762773 -1.161089 -0.476883 12 1 0 0.267741 -1.964096 -0.241762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535078 0.000000 3 O 2.392281 1.351937 0.000000 4 H 3.223060 1.873662 0.976426 0.000000 5 O 2.445377 1.212315 2.253194 2.281235 0.000000 6 H 1.095883 2.132731 2.577116 3.477210 3.147538 7 C 1.523528 2.526539 3.721078 4.395813 2.829150 8 H 2.149028 3.469292 4.527219 5.301231 3.907383 9 H 2.170289 2.779678 4.059098 4.596991 2.750159 10 H 2.173346 2.784507 4.002200 4.559687 2.834431 11 O 1.426572 2.432598 2.852755 3.721473 3.390929 12 H 1.955070 2.647620 3.223357 3.939953 3.340511 6 7 8 9 10 6 H 0.000000 7 C 2.165481 0.000000 8 H 2.498586 1.093643 0.000000 9 H 3.078986 1.096180 1.783639 0.000000 10 H 2.514988 1.094250 1.782614 1.763963 0.000000 11 O 2.005607 2.454335 2.676927 2.774603 3.397043 12 H 2.816958 2.598560 2.902006 2.510987 3.613211 11 12 11 O 0.000000 12 H 0.972192 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 0.652785 -0.241407 0.367495 2 6 0 -0.773104 0.218965 0.033788 3 8 0 -1.686780 -0.737787 0.312276 4 1 0 -2.552342 -0.368039 0.052470 5 8 0 -1.070404 1.295656 -0.437440 6 1 0 0.643180 -0.595986 1.404385 7 6 0 1.656004 0.893176 0.201932 8 1 0 2.657850 0.528037 0.444901 9 1 0 1.651837 1.269926 -0.827461 10 1 0 1.412525 1.735069 0.857156 11 8 0 0.996381 -1.392382 -0.402121 12 1 0 1.059276 -1.117311 -1.332464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1384876 3.1621015 2.2092545 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 247.7903913617 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= 3.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.002000 0.003035 -0.002162 Ang= -0.48 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999928 -0.000528 -0.002845 0.011681 Ang= -1.38 deg. Keep R1 ints in memory in canonical form, NReq=15654387. 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) = -343.598157133 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000075312 -0.000661460 -0.000347550 2 6 0.000203690 0.000176185 0.000110526 3 8 -0.000609575 0.000155830 0.000056640 4 1 0.000153839 -0.000084500 -0.000271813 5 8 0.000300765 -0.000471698 0.000189758 6 1 0.000052818 -0.000421613 -0.000265218 7 6 -0.000085272 0.000008710 -0.000056505 8 1 -0.000152995 0.000070697 -0.000102898 9 1 0.000316735 0.000226340 0.000069210 10 1 -0.000042528 0.000103635 -0.000113612 11 8 0.000019604 0.000016681 0.001064367 12 1 -0.000081769 0.000881194 -0.000332905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064367 RMS 0.000333801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979732 RMS 0.000336078 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= -3.03D-04 DEPred=-2.72D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.2426D-01 5.0509D-01 Trust test= 1.11D+00 RLast= 1.68D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00451 0.01017 0.02238 0.04294 Eigenvalues --- 0.05192 0.05598 0.05680 0.05764 0.08270 Eigenvalues --- 0.15855 0.16000 0.16000 0.16066 0.17549 Eigenvalues --- 0.18746 0.19976 0.24839 0.25514 0.28954 Eigenvalues --- 0.30237 0.34154 0.34401 0.34491 0.34658 Eigenvalues --- 0.37039 0.52522 0.53049 0.54749 0.99473 RFO step: Lambda=-1.16702349D-04 EMin= 3.37232339D-03 Quartic linear search produced a step of 0.10127. Iteration 1 RMS(Cart)= 0.02838897 RMS(Int)= 0.00061429 Iteration 2 RMS(Cart)= 0.00065005 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 0.00008 0.00085 0.00337 0.00422 2.90510 R2 2.07092 -0.00023 0.00022 -0.00033 -0.00011 2.07080 R3 2.87905 0.00005 0.00050 0.00130 0.00180 2.88085 R4 2.69583 -0.00098 -0.00112 -0.00641 -0.00753 2.68830 R5 2.55479 -0.00050 -0.00050 -0.00261 -0.00311 2.55168 R6 2.29094 -0.00011 -0.00002 -0.00013 -0.00015 2.29079 R7 1.84518 -0.00029 0.00020 0.00002 0.00022 1.84540 R8 2.06669 0.00009 0.00002 0.00038 0.00040 2.06708 R9 2.07148 -0.00032 0.00015 -0.00064 -0.00049 2.07099 R10 2.06783 0.00007 -0.00015 -0.00003 -0.00018 2.06766 R11 1.83718 -0.00077 0.00038 -0.00054 -0.00015 1.83703 A1 1.86981 0.00020 -0.00062 0.00161 0.00099 1.87080 A2 1.94409 0.00037 -0.00102 -0.00048 -0.00150 1.94259 A3 1.92667 -0.00076 -0.00033 -0.00536 -0.00568 1.92099 A4 1.92788 -0.00026 0.00031 -0.00025 0.00006 1.92794 A5 1.82503 -0.00008 0.00165 0.00104 0.00268 1.82772 A6 1.96450 0.00049 0.00016 0.00345 0.00359 1.96809 A7 1.95060 -0.00042 0.00010 -0.00187 -0.00180 1.94880 A8 2.18786 0.00054 -0.00054 0.00086 0.00028 2.18814 A9 2.14463 -0.00013 0.00062 0.00090 0.00148 2.14611 A10 1.85074 0.00021 0.00044 0.00274 0.00318 1.85392 A11 1.90756 0.00027 -0.00022 0.00130 0.00108 1.90864 A12 1.93424 -0.00035 0.00057 -0.00149 -0.00092 1.93332 A13 1.94054 0.00009 -0.00032 -0.00016 -0.00048 1.94006 A14 1.90378 0.00007 0.00015 0.00145 0.00160 1.90538 A15 1.90464 -0.00018 0.00017 -0.00053 -0.00036 1.90428 A16 1.87238 0.00010 -0.00034 -0.00057 -0.00091 1.87146 A17 1.87923 -0.00076 0.00142 -0.00292 -0.00150 1.87773 D1 -0.91811 0.00023 0.00635 0.04928 0.05563 -0.86248 D2 2.23841 0.00044 0.00118 0.05724 0.05843 2.29684 D3 -3.02824 0.00020 0.00699 0.04883 0.05582 -2.97242 D4 0.12828 0.00041 0.00181 0.05680 0.05862 0.18690 D5 1.05914 -0.00013 0.00780 0.04871 0.05650 1.11564 D6 -2.06753 0.00008 0.00263 0.05668 0.05930 -2.00823 D7 -3.13887 0.00025 0.00163 0.01457 0.01620 -3.12267 D8 -1.04023 0.00028 0.00203 0.01627 0.01831 -1.02193 D9 1.04062 0.00023 0.00177 0.01448 0.01625 1.05687 D10 1.06854 -0.00007 0.00287 0.01302 0.01589 1.08443 D11 -3.11600 -0.00004 0.00327 0.01472 0.01799 -3.09801 D12 -1.03515 -0.00009 0.00300 0.01293 0.01593 -1.01922 D13 -0.96416 -0.00011 0.00052 0.00973 0.01025 -0.95392 D14 1.13448 -0.00007 0.00092 0.01144 0.01235 1.14683 D15 -3.06785 -0.00012 0.00065 0.00964 0.01029 -3.05756 D16 1.18200 0.00035 0.00412 0.03409 0.03821 1.22021 D17 -3.09551 0.00020 0.00412 0.03405 0.03816 -3.05735 D18 -1.00225 0.00009 0.00560 0.03627 0.04188 -0.96037 D19 -3.12015 0.00018 -0.00162 0.01091 0.00928 -3.11088 D20 0.00695 -0.00001 0.00335 0.00318 0.00654 0.01349 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.126000 0.001800 NO RMS Displacement 0.028375 0.001200 NO Predicted change in Energy=-6.260567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021820 -0.046088 -0.004951 2 6 0 0.004092 -0.026280 1.532130 3 8 0 1.243518 0.136146 2.042751 4 1 0 1.144258 0.108617 3.013847 5 8 0 -0.982436 -0.157477 2.224271 6 1 0 0.602574 0.823226 -0.333348 7 6 0 -1.390605 0.010000 -0.575874 8 1 0 -1.341844 -0.025238 -1.668072 9 1 0 -1.989485 -0.833879 -0.214965 10 1 0 -1.904238 0.926297 -0.269668 11 8 0 0.759301 -1.170154 -0.470087 12 1 0 0.239816 -1.966481 -0.267599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537310 0.000000 3 O 2.391408 1.350293 0.000000 4 H 3.224428 1.874476 0.976544 0.000000 5 O 2.447523 1.212234 2.252562 2.284089 0.000000 6 H 1.095823 2.135380 2.555138 3.465227 3.164720 7 C 1.524482 2.527880 3.716411 4.395606 2.834689 8 H 2.150811 3.471720 4.525522 5.302734 3.911138 9 H 2.170269 2.771084 4.060854 4.597159 2.724250 10 H 2.173777 2.792061 3.984970 4.554492 2.871240 11 O 1.422587 2.426451 2.873193 3.731118 3.364332 12 H 1.950490 2.656872 3.281185 3.986468 3.312976 6 7 8 9 10 6 H 0.000000 7 C 2.166315 0.000000 8 H 2.506420 1.093854 0.000000 9 H 3.078763 1.095921 1.784618 0.000000 10 H 2.509739 1.094158 1.782481 1.763088 0.000000 11 O 2.004201 2.454802 2.675969 2.781006 3.395544 12 H 2.813961 2.580655 2.869041 2.501068 3.600713 11 12 11 O 0.000000 12 H 0.972112 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 0.651854 -0.252168 0.364650 2 6 0 -0.773618 0.215783 0.029426 3 8 0 -1.692769 -0.722389 0.342933 4 1 0 -2.557677 -0.357663 0.073588 5 8 0 -1.062818 1.280832 -0.472116 6 1 0 0.634950 -0.631056 1.392748 7 6 0 1.654491 0.888694 0.233517 8 1 0 2.658130 0.517122 0.459704 9 1 0 1.643687 1.300810 -0.781907 10 1 0 1.412954 1.707360 0.918081 11 8 0 0.994850 -1.380564 -0.430857 12 1 0 1.097483 -1.073459 -1.347457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1493434 3.1346008 2.2248626 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 247.8364126276 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= 3.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002472 0.001060 0.000615 Ang= -0.32 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=15654387. 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) = -343.598267066 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.001356255 0.001831984 0.001136295 2 6 -0.000690313 0.000497450 -0.001257534 3 8 0.000478267 0.000194549 0.000598240 4 1 0.000032117 -0.000068195 -0.000370819 5 8 0.000153501 -0.000775175 0.000392719 6 1 0.000034342 -0.000503771 -0.000245785 7 6 0.000514150 -0.000261561 0.000009882 8 1 -0.000119953 0.000144922 -0.000012687 9 1 0.000261745 0.000054910 0.000030110 10 1 -0.000072649 0.000251102 -0.000098408 11 8 0.000649921 -0.001982094 -0.000019345 12 1 0.000115127 0.000615880 -0.000162668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982094 RMS 0.000665483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535647 RMS 0.000366643 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= -1.10D-04 DEPred=-6.26D-05 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 7.1352D-01 4.9104D-01 Trust test= 1.76D+00 RLast= 1.64D-01 DXMaxT set to 4.91D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00444 0.01230 0.02235 0.04216 Eigenvalues --- 0.05374 0.05641 0.05680 0.05792 0.08319 Eigenvalues --- 0.15931 0.15957 0.16000 0.16124 0.17553 Eigenvalues --- 0.18622 0.20044 0.25010 0.25407 0.30176 Eigenvalues --- 0.31353 0.34157 0.34408 0.34485 0.34661 Eigenvalues --- 0.50463 0.52943 0.54453 0.73535 1.00341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.94903000D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.09909530 RMS(Int)= 0.02837863 Iteration 2 RMS(Cart)= 0.03384656 RMS(Int)= 0.00086162 Iteration 3 RMS(Cart)= 0.00095761 RMS(Int)= 0.00007109 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00007109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90510 -0.00064 0.00000 0.01331 0.01331 2.91841 R2 2.07080 -0.00031 0.00000 -0.00095 -0.00095 2.06986 R3 2.88085 -0.00051 0.00000 0.00450 0.00450 2.88535 R4 2.68830 0.00154 0.00000 -0.02082 -0.02082 2.66748 R5 2.55168 0.00057 0.00000 -0.00990 -0.00990 2.54178 R6 2.29079 0.00018 0.00000 -0.00016 -0.00016 2.29063 R7 1.84540 -0.00037 0.00000 0.00041 0.00041 1.84581 R8 2.06708 0.00000 0.00000 0.00128 0.00128 2.06836 R9 2.07099 -0.00018 0.00000 -0.00156 -0.00156 2.06943 R10 2.06766 0.00022 0.00000 0.00001 0.00001 2.06767 R11 1.83703 -0.00060 0.00000 -0.00043 -0.00043 1.83660 A1 1.87080 0.00020 0.00000 0.00799 0.00810 1.87890 A2 1.94259 0.00042 0.00000 -0.00675 -0.00680 1.93579 A3 1.92099 -0.00059 0.00000 -0.02815 -0.02812 1.89287 A4 1.92794 -0.00022 0.00000 0.00164 0.00154 1.92948 A5 1.82772 0.00006 0.00000 0.01646 0.01644 1.84415 A6 1.96809 0.00010 0.00000 0.01010 0.00982 1.97791 A7 1.94880 -0.00022 0.00000 -0.00699 -0.00708 1.94172 A8 2.18814 0.00049 0.00000 0.00125 0.00116 2.18929 A9 2.14611 -0.00028 0.00000 0.00533 0.00523 2.15134 A10 1.85392 -0.00003 0.00000 0.01154 0.01154 1.86546 A11 1.90864 0.00021 0.00000 0.00429 0.00429 1.91292 A12 1.93332 -0.00031 0.00000 -0.00315 -0.00316 1.93016 A13 1.94006 0.00006 0.00000 -0.00265 -0.00266 1.93740 A14 1.90538 0.00007 0.00000 0.00707 0.00707 1.91245 A15 1.90428 -0.00018 0.00000 -0.00308 -0.00307 1.90121 A16 1.87146 0.00014 0.00000 -0.00244 -0.00246 1.86901 A17 1.87773 -0.00037 0.00000 -0.00111 -0.00111 1.87662 D1 -0.86248 0.00016 0.00000 0.25977 0.25979 -0.60268 D2 2.29684 0.00053 0.00000 0.28499 0.28499 2.58183 D3 -2.97242 0.00005 0.00000 0.25666 0.25679 -2.71563 D4 0.18690 0.00042 0.00000 0.28188 0.28199 0.46889 D5 1.11564 0.00005 0.00000 0.26941 0.26929 1.38493 D6 -2.00823 0.00042 0.00000 0.29463 0.29449 -1.71374 D7 -3.12267 0.00023 0.00000 0.05965 0.05968 -3.06299 D8 -1.02193 0.00026 0.00000 0.06921 0.06924 -0.95269 D9 1.05687 0.00028 0.00000 0.06236 0.06240 1.11927 D10 1.08443 -0.00015 0.00000 0.05292 0.05293 1.13735 D11 -3.09801 -0.00012 0.00000 0.06247 0.06248 -3.03553 D12 -1.01922 -0.00010 0.00000 0.05563 0.05564 -0.96357 D13 -0.95392 -0.00015 0.00000 0.02484 0.02479 -0.92913 D14 1.14683 -0.00012 0.00000 0.03440 0.03435 1.18117 D15 -3.05756 -0.00010 0.00000 0.02755 0.02751 -3.03006 D16 1.22021 0.00014 0.00000 0.14280 0.14286 1.36307 D17 -3.05735 0.00013 0.00000 0.14777 0.14763 -2.90972 D18 -0.96037 -0.00003 0.00000 0.16579 0.16587 -0.79450 D19 -3.11088 0.00024 0.00000 0.04673 0.04675 -3.06413 D20 0.01349 -0.00011 0.00000 0.02217 0.02215 0.03564 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.576084 0.001800 NO RMS Displacement 0.129154 0.001200 NO Predicted change in Energy=-3.838517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040900 -0.075108 -0.002303 2 6 0 0.013955 -0.081605 1.541803 3 8 0 1.182995 0.345709 2.051624 4 1 0 1.121879 0.248526 3.021613 5 8 0 -0.910632 -0.462328 2.226997 6 1 0 0.651735 0.776659 -0.320273 7 6 0 -1.371507 0.036010 -0.571577 8 1 0 -1.334819 -0.041947 -1.662712 9 1 0 -2.012511 -0.755143 -0.168561 10 1 0 -1.830128 0.991340 -0.299166 11 8 0 0.731872 -1.224796 -0.441959 12 1 0 0.123032 -1.978629 -0.367050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544355 0.000000 3 O 2.387484 1.345053 0.000000 4 H 3.227587 1.877849 0.976759 0.000000 5 O 2.454615 1.212148 2.250989 2.295174 0.000000 6 H 1.095322 2.147256 2.468572 3.415869 3.234913 7 C 1.526864 2.529765 3.674585 4.378715 2.879716 8 H 2.156539 3.477022 4.503993 5.297418 3.935289 9 H 2.169467 2.735976 4.043804 4.583553 2.653032 10 H 2.173979 2.817982 3.875818 4.504852 3.056162 11 O 1.411568 2.399500 2.981267 3.784060 3.225291 12 H 1.939892 2.693384 3.517961 4.176236 3.177532 6 7 8 9 10 6 H 0.000000 7 C 2.169152 0.000000 8 H 2.533507 1.094532 0.000000 9 H 3.076953 1.095095 1.788967 0.000000 10 H 2.491221 1.094165 1.781087 1.760830 0.000000 11 O 2.006751 2.455735 2.675927 2.797671 3.390501 12 H 2.805945 2.516793 2.748601 2.469183 3.555300 11 12 11 O 0.000000 12 H 0.971886 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 0.648376 -0.291921 0.355192 2 6 0 -0.775439 0.196760 0.010264 3 8 0 -1.709022 -0.645964 0.487136 4 1 0 -2.574020 -0.317638 0.174023 5 8 0 -1.041111 1.181971 -0.644013 6 1 0 0.604947 -0.774969 1.337285 7 6 0 1.634864 0.873324 0.374154 8 1 0 2.647965 0.494091 0.540907 9 1 0 1.599990 1.422885 -0.572418 10 1 0 1.386829 1.584306 1.167992 11 8 0 1.003932 -1.310497 -0.555086 12 1 0 1.257090 -0.881735 -1.389734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1906522 2.9887099 2.3190035 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 247.9956415344 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= 3.35D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.006854 0.005214 -0.001070 Ang= -0.99 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=15654387. 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) = -343.598627170 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 -0.005888542 0.008732657 0.006674252 2 6 -0.003026968 -0.000188915 -0.005462140 3 8 0.004040452 0.001479238 0.002482406 4 1 -0.000531137 0.000024632 -0.000322149 5 8 0.000006722 -0.001297071 0.000207158 6 1 0.000216635 -0.001129788 -0.000267565 7 6 0.001945567 -0.000470798 -0.000066107 8 1 -0.000180617 0.000228014 0.000190948 9 1 0.000274392 -0.000703538 -0.000085694 10 1 -0.000087537 0.000757377 -0.000181340 11 8 0.002561716 -0.007564594 -0.004264846 12 1 0.000669315 0.000132785 0.001095076 ------------------------------------------------------------------- Cartesian Forces: Max 0.008732657 RMS 0.002942310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008622038 RMS 0.001575532 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.60D-04 DEPred=-3.84D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 8.2583D-01 2.2304D+00 Trust test= 9.38D-01 RLast= 7.43D-01 DXMaxT set to 8.26D-01 ITU= 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00440 0.01427 0.02255 0.04121 Eigenvalues --- 0.05460 0.05655 0.05689 0.05794 0.08348 Eigenvalues --- 0.15867 0.15961 0.16002 0.16175 0.17571 Eigenvalues --- 0.18334 0.19786 0.25164 0.25887 0.30280 Eigenvalues --- 0.31444 0.34143 0.34408 0.34489 0.34624 Eigenvalues --- 0.50597 0.52936 0.54280 0.89209 1.01533 RFO step: Lambda=-2.83205101D-04 EMin= 4.80417856D-04 Quartic linear search produced a step of 0.07569. Iteration 1 RMS(Cart)= 0.06475170 RMS(Int)= 0.00318523 Iteration 2 RMS(Cart)= 0.00357331 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00002185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91841 -0.00310 0.00101 0.00002 0.00103 2.91944 R2 2.06986 -0.00068 -0.00007 -0.00117 -0.00125 2.06861 R3 2.88535 -0.00177 0.00034 0.00096 0.00130 2.88666 R4 2.66748 0.00862 -0.00158 -0.00055 -0.00213 2.66535 R5 2.54178 0.00435 -0.00075 -0.00027 -0.00102 2.54076 R6 2.29063 0.00052 -0.00001 -0.00028 -0.00029 2.29033 R7 1.84581 -0.00029 0.00003 0.00010 0.00013 1.84594 R8 2.06836 -0.00021 0.00010 0.00040 0.00050 2.06886 R9 2.06943 0.00032 -0.00012 -0.00040 -0.00051 2.06891 R10 2.06767 0.00065 0.00000 0.00052 0.00052 2.06819 R11 1.83660 -0.00044 -0.00003 -0.00110 -0.00113 1.83546 A1 1.87890 0.00029 0.00061 0.00645 0.00708 1.88599 A2 1.93579 0.00048 -0.00051 -0.00067 -0.00123 1.93456 A3 1.89287 0.00004 -0.00213 -0.01291 -0.01504 1.87783 A4 1.92948 -0.00003 0.00012 0.00189 0.00199 1.93147 A5 1.84415 0.00016 0.00124 0.00448 0.00574 1.84989 A6 1.97791 -0.00091 0.00074 0.00110 0.00176 1.97967 A7 1.94172 0.00166 -0.00054 0.00218 0.00161 1.94332 A8 2.18929 -0.00095 0.00009 -0.00355 -0.00350 2.18579 A9 2.15134 -0.00072 0.00040 0.00092 0.00128 2.15262 A10 1.86546 -0.00095 0.00087 0.00209 0.00296 1.86842 A11 1.91292 0.00027 0.00032 0.00340 0.00373 1.91665 A12 1.93016 -0.00058 -0.00024 -0.00366 -0.00390 1.92625 A13 1.93740 0.00006 -0.00020 -0.00033 -0.00053 1.93687 A14 1.91245 0.00001 0.00053 0.00108 0.00162 1.91406 A15 1.90121 -0.00027 -0.00023 -0.00241 -0.00265 1.89856 A16 1.86901 0.00051 -0.00019 0.00188 0.00169 1.87070 A17 1.87662 0.00002 -0.00008 -0.00136 -0.00145 1.87517 D1 -0.60268 0.00029 0.01966 0.11860 0.13828 -0.46440 D2 2.58183 0.00065 0.02157 0.13031 0.15188 2.73372 D3 -2.71563 -0.00016 0.01944 0.11257 0.13204 -2.58359 D4 0.46889 0.00021 0.02134 0.12427 0.14564 0.61453 D5 1.38493 0.00064 0.02038 0.12068 0.14102 1.52595 D6 -1.71374 0.00101 0.02229 0.13238 0.15462 -1.55911 D7 -3.06299 0.00025 0.00452 0.02209 0.02662 -3.03637 D8 -0.95269 0.00007 0.00524 0.02331 0.02856 -0.92413 D9 1.11927 0.00037 0.00472 0.02309 0.02782 1.14709 D10 1.13735 -0.00041 0.00401 0.01324 0.01725 1.15461 D11 -3.03553 -0.00059 0.00473 0.01446 0.01919 -3.01634 D12 -0.96357 -0.00029 0.00421 0.01424 0.01845 -0.94512 D13 -0.92913 0.00001 0.00188 0.00550 0.00736 -0.92176 D14 1.18117 -0.00017 0.00260 0.00671 0.00930 1.19047 D15 -3.03006 0.00013 0.00208 0.00649 0.00857 -3.02149 D16 1.36307 -0.00084 0.01081 0.01527 0.02610 1.38917 D17 -2.90972 -0.00041 0.01117 0.01891 0.03006 -2.87966 D18 -0.79450 -0.00087 0.01255 0.02493 0.03748 -0.75702 D19 -3.06413 0.00001 0.00354 0.01196 0.01551 -3.04861 D20 0.03564 -0.00036 0.00168 0.00042 0.00208 0.03772 Item Value Threshold Converged? Maximum Force 0.008622 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.288179 0.001800 NO RMS Displacement 0.064757 0.001200 NO Predicted change in Energy=-1.775216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049221 -0.087922 -0.003868 2 6 0 0.023850 -0.111341 1.540646 3 8 0 1.135011 0.442416 2.056780 4 1 0 1.093930 0.318104 3.024793 5 8 0 -0.845860 -0.614826 2.218166 6 1 0 0.677426 0.750853 -0.320256 7 6 0 -1.363081 0.053287 -0.568562 8 1 0 -1.337738 -0.039529 -1.659122 9 1 0 -2.019990 -0.715257 -0.148507 10 1 0 -1.794018 1.024871 -0.307569 11 8 0 0.712255 -1.255003 -0.437054 12 1 0 0.075764 -1.986967 -0.387014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544900 0.000000 3 O 2.388821 1.344514 0.000000 4 H 3.229405 1.879411 0.976827 0.000000 5 O 2.452801 1.211992 2.251145 2.298649 0.000000 6 H 1.094663 2.152556 2.440249 3.398544 3.260225 7 C 1.527553 2.529712 3.644764 4.361104 2.912001 8 H 2.160061 3.478160 4.489397 5.289610 3.950478 9 H 2.167051 2.719419 4.019643 4.564446 2.643825 10 H 2.174414 2.830464 3.809017 4.465915 3.157048 11 O 1.410441 2.386035 3.046171 3.821613 3.144478 12 H 1.937493 2.690082 3.605001 4.241514 3.085308 6 7 8 9 10 6 H 0.000000 7 C 2.170697 0.000000 8 H 2.545221 1.094796 0.000000 9 H 3.074904 1.094823 1.789982 0.000000 10 H 2.486621 1.094441 1.779842 1.761934 0.000000 11 O 2.009556 2.456814 2.678302 2.799956 3.390575 12 H 2.803946 2.503172 2.721905 2.462990 3.545923 11 12 11 O 0.000000 12 H 0.971286 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 0.646995 -0.304361 0.354138 2 6 0 -0.775076 0.183549 -0.001354 3 8 0 -1.714873 -0.594829 0.563116 4 1 0 -2.580008 -0.285964 0.230947 5 8 0 -1.032506 1.107820 -0.741879 6 1 0 0.595439 -0.830841 1.312495 7 6 0 1.620002 0.870357 0.436069 8 1 0 2.639314 0.498503 0.582036 9 1 0 1.573508 1.468214 -0.479923 10 1 0 1.364324 1.533509 1.268331 11 8 0 1.016726 -1.273108 -0.601985 12 1 0 1.301118 -0.799759 -1.401020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2059227 2.9060534 2.3801551 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 248.0533104363 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= 3.39D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.002809 0.002682 -0.001695 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=15654387. 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) = -343.598894775 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.006234290 0.009243047 0.007809511 2 6 -0.002724280 -0.000593162 -0.006031557 3 8 0.004314989 0.002227314 0.002672653 4 1 -0.000782365 0.000015363 -0.000227560 5 8 -0.000271353 -0.001187954 0.000047036 6 1 0.000329272 -0.001168239 -0.000223919 7 6 0.002088643 -0.000346310 0.000026665 8 1 0.000005725 0.000150312 0.000316385 9 1 0.000077787 -0.000937858 -0.000180040 10 1 -0.000054330 0.000772166 -0.000133812 11 8 0.002703615 -0.007699206 -0.005693635 12 1 0.000546587 -0.000475473 0.001618272 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243047 RMS 0.003215108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009543602 RMS 0.001780967 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.68D-04 DEPred=-1.78D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 1.3889D+00 1.0891D+00 Trust test= 1.51D+00 RLast= 3.63D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00433 0.01168 0.02262 0.04260 Eigenvalues --- 0.05394 0.05650 0.05700 0.05803 0.08403 Eigenvalues --- 0.15546 0.15971 0.16003 0.16200 0.17605 Eigenvalues --- 0.18387 0.19663 0.24919 0.26485 0.29988 Eigenvalues --- 0.30719 0.34105 0.34411 0.34521 0.34631 Eigenvalues --- 0.45352 0.52607 0.52986 0.56483 0.99871 RFO step: Lambda=-1.08103689D-03 EMin= 3.90565162D-04 Quartic linear search produced a step of 0.93759. Iteration 1 RMS(Cart)= 0.09225965 RMS(Int)= 0.02228122 Iteration 2 RMS(Cart)= 0.02515734 RMS(Int)= 0.00055478 Iteration 3 RMS(Cart)= 0.00056110 RMS(Int)= 0.00010552 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00010552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91944 -0.00355 0.00097 -0.01683 -0.01586 2.90358 R2 2.06861 -0.00064 -0.00117 -0.00372 -0.00489 2.06373 R3 2.88666 -0.00200 0.00122 -0.00303 -0.00181 2.88485 R4 2.66535 0.00954 -0.00200 0.02353 0.02153 2.68688 R5 2.54076 0.00478 -0.00096 0.01048 0.00952 2.55028 R6 2.29033 0.00071 -0.00028 -0.00059 -0.00086 2.28947 R7 1.84594 -0.00019 0.00012 -0.00082 -0.00070 1.84523 R8 2.06886 -0.00033 0.00047 -0.00011 0.00036 2.06922 R9 2.06891 0.00054 -0.00048 -0.00007 -0.00055 2.06836 R10 2.06819 0.00068 0.00049 0.00225 0.00274 2.07094 R11 1.83546 0.00008 -0.00106 -0.00408 -0.00514 1.83032 A1 1.88599 0.00025 0.00664 0.01652 0.02309 1.90907 A2 1.93456 0.00011 -0.00115 0.00648 0.00499 1.93955 A3 1.87783 0.00078 -0.01410 -0.01596 -0.03007 1.84775 A4 1.93147 0.00017 0.00186 0.00444 0.00609 1.93756 A5 1.84989 0.00006 0.00538 -0.00355 0.00206 1.85195 A6 1.97967 -0.00130 0.00165 -0.00761 -0.00615 1.97352 A7 1.94332 0.00231 0.00151 0.01511 0.01647 1.95979 A8 2.18579 -0.00162 -0.00328 -0.01255 -0.01598 2.16981 A9 2.15262 -0.00069 0.00120 -0.00339 -0.00236 2.15026 A10 1.86842 -0.00129 0.00278 -0.00611 -0.00334 1.86508 A11 1.91665 -0.00006 0.00350 0.00708 0.01059 1.92725 A12 1.92625 -0.00036 -0.00366 -0.00990 -0.01354 1.91272 A13 1.93687 0.00004 -0.00050 0.00214 0.00164 1.93851 A14 1.91406 -0.00001 0.00152 -0.00374 -0.00219 1.91188 A15 1.89856 -0.00011 -0.00248 -0.00588 -0.00837 1.89019 A16 1.87070 0.00051 0.00159 0.01025 0.01185 1.88254 A17 1.87517 0.00025 -0.00136 -0.00537 -0.00673 1.86845 D1 -0.46440 0.00037 0.12965 0.12178 0.25166 -0.21275 D2 2.73372 0.00039 0.14240 0.13789 0.28043 3.01415 D3 -2.58359 -0.00008 0.12380 0.10165 0.22547 -2.35812 D4 0.61453 -0.00006 0.13655 0.11776 0.25425 0.86878 D5 1.52595 0.00095 0.13222 0.11784 0.24994 1.77589 D6 -1.55911 0.00097 0.14497 0.13395 0.27872 -1.28039 D7 -3.03637 0.00006 0.02496 0.00934 0.03434 -3.00203 D8 -0.92413 -0.00022 0.02677 0.00291 0.02971 -0.89443 D9 1.14709 0.00020 0.02608 0.01067 0.03678 1.18387 D10 1.15461 -0.00045 0.01618 -0.01852 -0.00234 1.15226 D11 -3.01634 -0.00073 0.01799 -0.02496 -0.00698 -3.02332 D12 -0.94512 -0.00030 0.01730 -0.01719 0.00010 -0.94502 D13 -0.92176 0.00023 0.00690 -0.01200 -0.00511 -0.92687 D14 1.19047 -0.00005 0.00872 -0.01843 -0.00975 1.18073 D15 -3.02149 0.00037 0.00803 -0.01067 -0.00267 -3.02416 D16 1.38917 -0.00131 0.02447 -0.10108 -0.07647 1.31270 D17 -2.87966 -0.00063 0.02819 -0.09130 -0.06309 -2.94275 D18 -0.75702 -0.00115 0.03514 -0.09279 -0.05782 -0.81484 D19 -3.04861 -0.00029 0.01454 -0.00793 0.00673 -3.04188 D20 0.03772 -0.00035 0.00195 -0.02404 -0.02220 0.01552 Item Value Threshold Converged? Maximum Force 0.009544 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.479444 0.001800 NO RMS Displacement 0.114264 0.001200 NO Predicted change in Energy=-8.660893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059548 -0.099255 -0.013713 2 6 0 0.051937 -0.160745 1.521545 3 8 0 1.033217 0.586992 2.068600 4 1 0 1.014347 0.419297 3.030361 5 8 0 -0.684401 -0.868536 2.173204 6 1 0 0.720722 0.705995 -0.340898 7 6 0 -1.351443 0.093386 -0.563708 8 1 0 -1.353349 -0.005957 -1.654177 9 1 0 -2.020886 -0.654237 -0.126787 10 1 0 -1.742059 1.084808 -0.307816 11 8 0 0.666630 -1.309311 -0.448257 12 1 0 0.012506 -2.013749 -0.329918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536508 0.000000 3 O 2.398957 1.349552 0.000000 4 H 3.232171 1.881278 0.976455 0.000000 5 O 2.434719 1.211537 2.253823 2.297603 0.000000 6 H 1.092076 2.160372 2.432590 3.396145 3.282412 7 C 1.526597 2.526329 3.585986 4.315150 2.976731 8 H 2.167050 3.476205 4.461654 5.266092 3.979997 9 H 2.156153 2.693906 3.960798 4.509180 2.668721 10 H 2.175842 2.848928 3.687456 4.379967 3.330113 11 O 1.421834 2.361603 3.172525 3.899971 2.981882 12 H 1.941001 2.619751 3.682200 4.267889 2.839509 6 7 8 9 10 6 H 0.000000 7 C 2.172281 0.000000 8 H 2.556042 1.094986 0.000000 9 H 3.067979 1.094530 1.788518 0.000000 10 H 2.491964 1.095893 1.775824 1.770536 0.000000 11 O 2.018889 2.460387 2.689478 2.784817 3.399017 12 H 2.810462 2.520919 2.765945 2.454428 3.560905 11 12 11 O 0.000000 12 H 0.968563 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 0.642912 -0.287400 0.385086 2 6 0 -0.768903 0.154644 -0.029922 3 8 0 -1.728359 -0.425370 0.721290 4 1 0 -2.586550 -0.164914 0.335112 5 8 0 -1.010087 0.866982 -0.979777 6 1 0 0.591819 -0.812745 1.341137 7 6 0 1.591570 0.905903 0.466179 8 1 0 2.620643 0.565991 0.622591 9 1 0 1.533985 1.484207 -0.461313 10 1 0 1.319050 1.570278 1.294019 11 8 0 1.045491 -1.255042 -0.575753 12 1 0 1.271219 -0.774262 -1.385699 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2239081 2.7590973 2.5112016 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 248.1741359842 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= 3.31D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998760 0.049505 0.004548 -0.002642 Ang= 5.71 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=15654387. 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) = -343.599879679 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.002321660 0.001455669 0.004224028 2 6 0.002337912 0.000110684 -0.002039108 3 8 0.000340149 0.001909877 0.000144103 4 1 -0.000760357 -0.000167587 0.000245778 5 8 -0.001774940 -0.000402053 0.000167449 6 1 0.001019488 -0.000565221 0.000091093 7 6 0.000895557 0.000472426 0.000251060 8 1 0.001010822 -0.000375764 0.000584108 9 1 -0.001112464 -0.000478363 -0.000421882 10 1 -0.000097622 -0.000078299 0.000438593 11 8 0.001835192 0.000545592 -0.006109463 12 1 -0.001372077 -0.002426961 0.002424241 ------------------------------------------------------------------- Cartesian Forces: Max 0.006109463 RMS 0.001693378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002989026 RMS 0.001188915 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.85D-04 DEPred=-8.66D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 1.8316D+00 1.9406D+00 Trust test= 1.14D+00 RLast= 6.47D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00396 0.00618 0.02238 0.04839 Eigenvalues --- 0.05262 0.05627 0.05709 0.05891 0.08458 Eigenvalues --- 0.15697 0.15999 0.16053 0.16613 0.17159 Eigenvalues --- 0.19071 0.21254 0.23907 0.25588 0.29306 Eigenvalues --- 0.30473 0.34120 0.34417 0.34488 0.34741 Eigenvalues --- 0.42148 0.52952 0.53042 0.56084 0.99787 RFO step: Lambda=-1.03534947D-03 EMin= 6.37869265D-04 Quartic linear search produced a step of 0.47769. Iteration 1 RMS(Cart)= 0.07239242 RMS(Int)= 0.00504380 Iteration 2 RMS(Cart)= 0.00517713 RMS(Int)= 0.00008178 Iteration 3 RMS(Cart)= 0.00003673 RMS(Int)= 0.00007606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90358 -0.00154 -0.00758 -0.01688 -0.02445 2.87913 R2 2.06373 0.00017 -0.00233 -0.00159 -0.00393 2.05980 R3 2.88485 -0.00101 -0.00086 -0.00439 -0.00525 2.87960 R4 2.68688 0.00293 0.01028 0.02248 0.03277 2.71965 R5 2.55028 0.00082 0.00455 0.00854 0.01309 2.56337 R6 2.28947 0.00140 -0.00041 0.00091 0.00050 2.28997 R7 1.84523 0.00029 -0.00034 -0.00045 -0.00078 1.84445 R8 2.06922 -0.00055 0.00017 -0.00159 -0.00142 2.06780 R9 2.06836 0.00084 -0.00026 0.00164 0.00138 2.06974 R10 2.07094 0.00007 0.00131 0.00111 0.00242 2.07335 R11 1.83032 0.00299 -0.00246 0.00219 -0.00027 1.83005 A1 1.90907 -0.00022 0.01103 0.00293 0.01382 1.92289 A2 1.93955 -0.00123 0.00238 0.00615 0.00831 1.94786 A3 1.84775 0.00292 -0.01437 0.01501 0.00070 1.84846 A4 1.93756 0.00083 0.00291 0.00176 0.00434 1.94190 A5 1.85195 -0.00054 0.00098 -0.01428 -0.01322 1.83873 A6 1.97352 -0.00164 -0.00294 -0.01160 -0.01462 1.95890 A7 1.95979 0.00143 0.00787 0.01246 0.02025 1.98004 A8 2.16981 -0.00151 -0.00763 -0.00800 -0.01571 2.15410 A9 2.15026 0.00020 -0.00112 -0.00251 -0.00371 2.14655 A10 1.86508 -0.00121 -0.00159 -0.01086 -0.01246 1.85262 A11 1.92725 -0.00181 0.00506 -0.00726 -0.00220 1.92504 A12 1.91272 0.00156 -0.00647 0.00539 -0.00108 1.91164 A13 1.93851 -0.00002 0.00078 0.00253 0.00331 1.94182 A14 1.91188 -0.00009 -0.00105 -0.00569 -0.00673 1.90514 A15 1.89019 0.00084 -0.00400 0.00091 -0.00309 1.88710 A16 1.88254 -0.00046 0.00566 0.00420 0.00984 1.89239 A17 1.86845 -0.00026 -0.00321 -0.00963 -0.01285 1.85560 D1 -0.21275 0.00087 0.12021 0.02738 0.14773 -0.06502 D2 3.01415 -0.00068 0.13396 0.00230 0.13638 -3.13265 D3 -2.35812 0.00080 0.10770 0.01902 0.12666 -2.23146 D4 0.86878 -0.00076 0.12145 -0.00606 0.11532 0.98409 D5 1.77589 0.00164 0.11939 0.01988 0.13921 1.91511 D6 -1.28039 0.00008 0.13314 -0.00521 0.12787 -1.15253 D7 -3.00203 -0.00086 0.01640 -0.03379 -0.01734 -3.01937 D8 -0.89443 -0.00113 0.01419 -0.04199 -0.02777 -0.92219 D9 1.18387 -0.00071 0.01757 -0.03177 -0.01416 1.16971 D10 1.15226 -0.00031 -0.00112 -0.04302 -0.04416 1.10810 D11 -3.02332 -0.00057 -0.00333 -0.05123 -0.05458 -3.07790 D12 -0.94502 -0.00015 0.00005 -0.04101 -0.04098 -0.98600 D13 -0.92687 0.00091 -0.00244 -0.01812 -0.02058 -0.94745 D14 1.18073 0.00065 -0.00466 -0.02632 -0.03100 1.14973 D15 -3.02416 0.00106 -0.00127 -0.01611 -0.01740 -3.04156 D16 1.31270 -0.00172 -0.03653 -0.15370 -0.19015 1.12255 D17 -2.94275 -0.00087 -0.03014 -0.14999 -0.18019 -3.12294 D18 -0.81484 -0.00120 -0.02762 -0.16456 -0.19219 -1.00703 D19 -3.04188 -0.00106 0.00321 -0.03464 -0.03142 -3.07330 D20 0.01552 0.00037 -0.01061 -0.01021 -0.02082 -0.00530 Item Value Threshold Converged? Maximum Force 0.002989 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.225979 0.001800 NO RMS Displacement 0.071583 0.001200 NO Predicted change in Energy=-7.894241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059953 -0.105894 -0.024463 2 6 0 0.078071 -0.187945 1.496787 3 8 0 0.978751 0.647676 2.071714 4 1 0 0.946224 0.464196 3.029802 5 8 0 -0.586841 -0.978332 2.130536 6 1 0 0.742922 0.671420 -0.367149 7 6 0 -1.349290 0.122503 -0.557280 8 1 0 -1.357891 0.054230 -1.649349 9 1 0 -2.024033 -0.635065 -0.144481 10 1 0 -1.725817 1.113432 -0.274306 11 8 0 0.625436 -1.343588 -0.493041 12 1 0 0.019287 -2.043946 -0.210335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523568 0.000000 3 O 2.409567 1.356477 0.000000 4 H 3.230946 1.878594 0.976041 0.000000 5 O 2.413195 1.211799 2.257973 2.289073 0.000000 6 H 1.089999 2.157497 2.450353 3.409333 3.275421 7 C 1.523820 2.520502 3.550661 4.272388 3.002919 8 H 2.162446 3.466814 4.433777 5.231775 3.993523 9 H 2.153468 2.704166 3.946347 4.484069 2.712758 10 H 2.176730 2.843302 3.610461 4.298656 3.384673 11 O 1.439175 2.365277 3.266180 3.972583 2.913106 12 H 1.947369 2.522392 3.656932 4.201009 2.642462 6 7 8 9 10 6 H 0.000000 7 C 2.171362 0.000000 8 H 2.537395 1.094234 0.000000 9 H 3.067984 1.095258 1.784237 0.000000 10 H 2.509715 1.097172 1.774266 1.778491 0.000000 11 O 2.022353 2.460304 2.687848 2.764631 3.407812 12 H 2.814507 2.585900 2.893047 2.482829 3.608118 11 12 11 O 0.000000 12 H 0.968421 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 0.637502 -0.166813 0.452449 2 6 0 -0.765541 0.109518 -0.073263 3 8 0 -1.741288 -0.140012 0.835408 4 1 0 -2.587659 0.009273 0.372779 5 8 0 -0.996929 0.441696 -1.215442 6 1 0 0.595157 -0.457341 1.502163 7 6 0 1.559341 1.028988 0.246780 8 1 0 2.587006 0.766763 0.516021 9 1 0 1.530518 1.337056 -0.803865 10 1 0 1.250844 1.880290 0.866377 11 8 0 1.098088 -1.336435 -0.248313 12 1 0 1.157359 -1.088193 -1.182499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2245891 2.6859822 2.5722911 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 248.0736577270 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= 3.23D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.989328 0.145532 0.003793 -0.005975 Ang= 16.76 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=15654387. 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) = -343.600755443 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.004088299 -0.007386863 -0.003946976 2 6 0.005359207 0.002297328 0.003876785 3 8 -0.004472612 -0.001406258 -0.003357976 4 1 0.000024203 -0.000009734 0.000807088 5 8 -0.001703774 -0.000471548 0.000854111 6 1 0.001149136 0.000789962 0.000305491 7 6 -0.001247060 0.001127200 0.000305477 8 1 0.001347947 -0.000617785 0.000286666 9 1 -0.001131053 0.000588316 -0.000216931 10 1 -0.000205662 -0.000843230 0.000753339 11 8 -0.001232334 0.008763942 -0.002019563 12 1 -0.001976297 -0.002831328 0.002352488 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763942 RMS 0.002807444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006471188 RMS 0.001633489 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.76D-04 DEPred=-7.89D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 3.0803D+00 1.4255D+00 Trust test= 1.11D+00 RLast= 4.75D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00399 0.00645 0.02254 0.04601 Eigenvalues --- 0.05099 0.05627 0.05722 0.05977 0.08466 Eigenvalues --- 0.15950 0.16002 0.16029 0.16371 0.17148 Eigenvalues --- 0.18826 0.19945 0.25021 0.26113 0.30223 Eigenvalues --- 0.30570 0.34167 0.34409 0.34483 0.34669 Eigenvalues --- 0.47074 0.52949 0.54349 0.60819 0.99603 RFO step: Lambda=-1.15223715D-03 EMin= 4.30419018D-04 Quartic linear search produced a step of 0.43122. Iteration 1 RMS(Cart)= 0.09367588 RMS(Int)= 0.03503848 Iteration 2 RMS(Cart)= 0.04562626 RMS(Int)= 0.00140524 Iteration 3 RMS(Cart)= 0.00174010 RMS(Int)= 0.00004281 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00004278 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87913 0.00215 -0.01054 0.00347 -0.00707 2.87206 R2 2.05980 0.00119 -0.00169 0.00100 -0.00069 2.05911 R3 2.87960 0.00079 -0.00226 0.00210 -0.00017 2.87944 R4 2.71965 -0.00647 0.01413 -0.00924 0.00489 2.72454 R5 2.56337 -0.00491 0.00564 -0.00743 -0.00179 2.56158 R6 2.28997 0.00169 0.00021 0.00184 0.00205 2.29202 R7 1.84445 0.00079 -0.00034 0.00170 0.00136 1.84581 R8 2.06780 -0.00026 -0.00061 -0.00056 -0.00118 2.06663 R9 2.06974 0.00021 0.00059 0.00057 0.00117 2.07090 R10 2.07335 -0.00050 0.00104 -0.00009 0.00096 2.07431 R11 1.83005 0.00397 -0.00012 0.00664 0.00653 1.83658 A1 1.92289 -0.00024 0.00596 0.00233 0.00824 1.93113 A2 1.94786 -0.00161 0.00358 -0.00850 -0.00495 1.94291 A3 1.84846 0.00235 0.00030 0.00364 0.00392 1.85238 A4 1.94190 0.00061 0.00187 0.00013 0.00191 1.94381 A5 1.83873 -0.00024 -0.00570 0.00671 0.00097 1.83970 A6 1.95890 -0.00072 -0.00630 -0.00324 -0.00955 1.94935 A7 1.98004 -0.00113 0.00873 0.00233 0.01095 1.99099 A8 2.15410 0.00048 -0.00677 -0.00480 -0.01168 2.14242 A9 2.14655 0.00075 -0.00160 0.00387 0.00216 2.14871 A10 1.85262 0.00025 -0.00537 0.00223 -0.00315 1.84948 A11 1.92504 -0.00228 -0.00095 -0.01187 -0.01282 1.91222 A12 1.91164 0.00200 -0.00047 0.00817 0.00769 1.91932 A13 1.94182 0.00003 0.00143 0.00051 0.00192 1.94373 A14 1.90514 0.00012 -0.00290 0.00156 -0.00133 1.90381 A15 1.88710 0.00120 -0.00133 0.00429 0.00295 1.89005 A16 1.89239 -0.00107 0.00424 -0.00256 0.00164 1.89403 A17 1.85560 -0.00043 -0.00554 -0.00616 -0.01170 1.84390 D1 -0.06502 0.00081 0.06370 0.24407 0.30775 0.24273 D2 -3.13265 -0.00083 0.05881 0.22314 0.28200 -2.85066 D3 -2.23146 0.00135 0.05462 0.24827 0.30283 -1.92862 D4 0.98409 -0.00029 0.04973 0.22734 0.27708 1.26117 D5 1.91511 0.00165 0.06003 0.25488 0.31489 2.23000 D6 -1.15253 0.00001 0.05514 0.23395 0.28914 -0.86338 D7 -3.01937 -0.00086 -0.00748 0.00102 -0.00645 -3.02583 D8 -0.92219 -0.00087 -0.01197 0.00071 -0.01128 -0.93347 D9 1.16971 -0.00088 -0.00611 0.00317 -0.00293 1.16678 D10 1.10810 0.00018 -0.01904 0.00411 -0.01494 1.09317 D11 -3.07790 0.00017 -0.02354 0.00379 -0.01977 -3.09767 D12 -0.98600 0.00017 -0.01767 0.00625 -0.01142 -0.99742 D13 -0.94745 0.00055 -0.00887 -0.00233 -0.01119 -0.95864 D14 1.14973 0.00054 -0.01337 -0.00264 -0.01602 1.13371 D15 -3.04156 0.00053 -0.00750 -0.00018 -0.00767 -3.04923 D16 1.12255 -0.00126 -0.08200 -0.06651 -0.14850 0.97405 D17 -3.12294 -0.00058 -0.07770 -0.05916 -0.13690 3.02334 D18 -1.00703 -0.00040 -0.08288 -0.05652 -0.13936 -1.14639 D19 -3.07330 -0.00087 -0.01355 -0.00757 -0.02123 -3.09453 D20 -0.00530 0.00075 -0.00898 0.01283 0.00396 -0.00134 Item Value Threshold Converged? Maximum Force 0.006471 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.463684 0.001800 NO RMS Displacement 0.135720 0.001200 NO Predicted change in Energy=-9.043662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078857 -0.141801 -0.044944 2 6 0 0.129544 -0.242093 1.470722 3 8 0 0.797484 0.773814 2.070097 4 1 0 0.795205 0.570215 3.025402 5 8 0 -0.341470 -1.177456 2.082551 6 1 0 0.793929 0.597244 -0.405204 7 6 0 -1.331393 0.166124 -0.532935 8 1 0 -1.360242 0.115326 -1.624985 9 1 0 -2.037533 -0.564005 -0.121570 10 1 0 -1.650303 1.170676 -0.226229 11 8 0 0.551522 -1.408264 -0.546284 12 1 0 -0.018829 -2.081094 -0.138186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519826 0.000000 3 O 2.414161 1.355529 0.000000 4 H 3.232204 1.876160 0.976762 0.000000 5 O 2.403225 1.212886 2.259385 2.288089 0.000000 6 H 1.089634 2.159859 2.481593 3.430712 3.260002 7 C 1.523732 2.513090 3.417188 4.165029 3.102567 8 H 2.152591 3.454071 4.329320 5.145772 4.056476 9 H 2.159452 2.708366 3.824981 4.383411 2.847999 10 H 2.178407 2.836092 3.379686 4.112684 3.543619 11 O 1.441764 2.367770 3.415759 4.090318 2.785943 12 H 1.943989 2.447963 3.700456 4.207182 2.419159 6 7 8 9 10 6 H 0.000000 7 C 2.172366 0.000000 8 H 2.522015 1.093611 0.000000 9 H 3.073454 1.095875 1.783387 0.000000 10 H 2.516967 1.097678 1.776067 1.780454 0.000000 11 O 2.025026 2.454434 2.672033 2.756149 3.406083 12 H 2.811649 2.632231 2.972242 2.525272 3.639158 11 12 11 O 0.000000 12 H 0.971876 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 0.642003 0.185579 0.442157 2 6 0 -0.767894 -0.031279 -0.082280 3 8 0 -1.725325 0.624994 0.617785 4 1 0 -2.576697 0.370593 0.212185 5 8 0 -1.015725 -0.769065 -1.012519 6 1 0 0.617897 0.634320 1.434807 7 6 0 1.470445 1.021891 -0.525327 8 1 0 2.507413 1.061146 -0.180158 9 1 0 1.442453 0.574603 -1.525373 10 1 0 1.090484 2.049533 -0.592250 11 8 0 1.206335 -1.127903 0.629176 12 1 0 1.128854 -1.571552 -0.232053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2170602 2.7660531 2.5148066 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 248.3173115587 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= 3.32D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.920570 0.390052 -0.006751 -0.019117 Ang= 45.98 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=15654387. 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) = -343.601882172 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.005415859 -0.013809854 -0.005155900 2 6 0.005522145 0.002213281 0.005299873 3 8 -0.003935004 -0.003054735 -0.002895337 4 1 -0.000265091 0.000728083 0.000455831 5 8 -0.001356733 0.000969987 0.000560202 6 1 0.000739105 0.001764586 0.000680907 7 6 -0.002330201 0.003184842 -0.000118607 8 1 0.000386300 -0.000607750 -0.000064099 9 1 -0.000377018 0.000437163 -0.000379416 10 1 -0.000233103 -0.000915732 0.000465471 11 8 -0.003869630 0.010005019 -0.000569190 12 1 0.000303370 -0.000914890 0.001720265 ------------------------------------------------------------------- Cartesian Forces: Max 0.013809854 RMS 0.003682985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554264 RMS 0.001983329 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.13D-03 DEPred=-9.04D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-01 DXNew= 3.0803D+00 2.3014D+00 Trust test= 1.25D+00 RLast= 7.67D-01 DXMaxT set to 2.30D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00372 0.00575 0.02318 0.04281 Eigenvalues --- 0.05388 0.05635 0.05782 0.06157 0.08348 Eigenvalues --- 0.14689 0.15982 0.16020 0.16233 0.17145 Eigenvalues --- 0.18538 0.19639 0.24774 0.26679 0.29765 Eigenvalues --- 0.31642 0.34098 0.34419 0.34545 0.34615 Eigenvalues --- 0.45887 0.52719 0.52982 0.59593 1.00559 RFO step: Lambda=-2.62709145D-03 EMin= 2.30818858D-04 Quartic linear search produced a step of 1.80781. Iteration 1 RMS(Cart)= 0.10604777 RMS(Int)= 0.14936236 Iteration 2 RMS(Cart)= 0.09912384 RMS(Int)= 0.06831513 Iteration 3 RMS(Cart)= 0.08478899 RMS(Int)= 0.00715023 Iteration 4 RMS(Cart)= 0.00944241 RMS(Int)= 0.00077155 Iteration 5 RMS(Cart)= 0.00010457 RMS(Int)= 0.00076786 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00076786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87206 0.00335 -0.01278 0.01141 -0.00138 2.87068 R2 2.05911 0.00146 -0.00125 0.00694 0.00570 2.06481 R3 2.87944 0.00282 -0.00030 0.00713 0.00683 2.88627 R4 2.72454 -0.00955 0.00885 -0.02092 -0.01208 2.71246 R5 2.56158 -0.00489 -0.00324 -0.01334 -0.01658 2.54500 R6 2.29202 0.00006 0.00371 0.00336 0.00707 2.29909 R7 1.84581 0.00029 0.00246 0.00194 0.00441 1.85022 R8 2.06663 0.00008 -0.00213 -0.00125 -0.00338 2.06325 R9 2.07090 -0.00019 0.00211 0.00073 0.00284 2.07374 R10 2.07431 -0.00064 0.00173 -0.00173 -0.00001 2.07431 R11 1.83658 0.00118 0.01180 0.01110 0.02290 1.85948 A1 1.93113 -0.00051 0.01490 -0.02287 -0.00891 1.92222 A2 1.94291 -0.00197 -0.00896 -0.01561 -0.02460 1.91831 A3 1.85238 0.00304 0.00709 0.05644 0.06337 1.91575 A4 1.94381 0.00016 0.00345 -0.01696 -0.01389 1.92992 A5 1.83970 -0.00020 0.00175 0.00747 0.00874 1.84844 A6 1.94935 -0.00029 -0.01727 -0.00420 -0.02117 1.92818 A7 1.99099 -0.00181 0.01980 -0.00926 0.00768 1.99867 A8 2.14242 0.00150 -0.02112 0.01146 -0.01249 2.12993 A9 2.14871 0.00041 0.00391 0.00162 0.00262 2.15133 A10 1.84948 0.00103 -0.00569 0.00456 -0.00113 1.84835 A11 1.91222 -0.00086 -0.02318 -0.02333 -0.04632 1.86590 A12 1.91932 0.00092 0.01390 0.01779 0.03165 1.95097 A13 1.94373 0.00021 0.00346 0.00416 0.00739 1.95113 A14 1.90381 -0.00021 -0.00241 -0.00272 -0.00475 1.89906 A15 1.89005 0.00059 0.00533 0.01388 0.01918 1.90924 A16 1.89403 -0.00066 0.00297 -0.00983 -0.00724 1.88679 A17 1.84390 -0.00002 -0.02115 -0.00465 -0.02580 1.81810 D1 0.24273 0.00055 0.55635 0.06742 0.62352 0.86625 D2 -2.85066 -0.00179 0.50979 -0.01881 0.49127 -2.35938 D3 -1.92862 0.00214 0.54746 0.11740 0.66437 -1.26426 D4 1.26117 -0.00020 0.50091 0.03117 0.53212 1.79330 D5 2.23000 0.00171 0.56927 0.09561 0.66482 2.89482 D6 -0.86338 -0.00063 0.52272 0.00938 0.53257 -0.33081 D7 -3.02583 -0.00133 -0.01166 -0.06250 -0.07401 -3.09984 D8 -0.93347 -0.00156 -0.02039 -0.06939 -0.08994 -1.02342 D9 1.16678 -0.00164 -0.00530 -0.06718 -0.07234 1.09443 D10 1.09317 0.00066 -0.02700 -0.00881 -0.03574 1.05743 D11 -3.09767 0.00044 -0.03573 -0.01569 -0.05167 3.13385 D12 -0.99742 0.00035 -0.02064 -0.01349 -0.03408 -1.03149 D13 -0.95864 0.00100 -0.02023 -0.00440 -0.02452 -0.98316 D14 1.13371 0.00078 -0.02896 -0.01129 -0.04045 1.09326 D15 -3.04923 0.00069 -0.01386 -0.00908 -0.02286 -3.07208 D16 0.97405 -0.00139 -0.26846 -0.15791 -0.42684 0.54721 D17 3.02334 -0.00066 -0.24750 -0.15446 -0.40152 2.62181 D18 -1.14639 -0.00076 -0.25194 -0.17269 -0.42459 -1.57098 D19 -3.09453 -0.00176 -0.03837 -0.07488 -0.11384 3.07481 D20 -0.00134 0.00062 0.00716 0.01201 0.01976 0.01842 Item Value Threshold Converged? Maximum Force 0.009554 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 1.021410 0.001800 NO RMS Displacement 0.281929 0.001200 NO Predicted change in Energy=-2.946803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111831 -0.241173 -0.098094 2 6 0 0.260476 -0.312558 1.412027 3 8 0 0.361052 0.884509 2.020851 4 1 0 0.387643 0.695671 2.981194 5 8 0 0.199037 -1.366049 2.017474 6 1 0 0.877223 0.414076 -0.520827 7 6 0 -1.284404 0.261043 -0.460165 8 1 0 -1.352358 0.252240 -1.549836 9 1 0 -2.069276 -0.387944 -0.051478 10 1 0 -1.458864 1.280441 -0.092356 11 8 0 0.343428 -1.536980 -0.670409 12 1 0 0.030985 -2.164589 0.020052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519097 0.000000 3 O 2.412301 1.346756 0.000000 4 H 3.230443 1.869488 0.979095 0.000000 5 O 2.397619 1.216628 2.256384 2.283641 0.000000 6 H 1.092648 2.155063 2.635880 3.547271 3.173603 7 C 1.527346 2.494147 3.041655 3.850661 3.314622 8 H 2.120109 3.419483 4.010653 4.873855 4.213240 9 H 2.186536 2.752321 3.438048 4.050651 3.222188 10 H 2.186875 2.785128 2.816824 3.632940 3.768810 11 O 1.435374 2.417153 3.620331 4.280291 2.697180 12 H 1.928736 2.328149 3.661848 4.132391 2.157685 6 7 8 9 10 6 H 0.000000 7 C 2.167886 0.000000 8 H 2.460911 1.091824 0.000000 9 H 3.089560 1.097376 1.780135 0.000000 10 H 2.528137 1.097675 1.786837 1.777014 0.000000 11 O 2.028283 2.434528 2.617325 2.743082 3.394151 12 H 2.767342 2.800811 3.196756 2.751850 3.755065 11 12 11 O 0.000000 12 H 0.983996 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 0.669409 0.140540 0.428784 2 6 0 -0.773676 -0.144718 0.049591 3 8 0 -1.639150 0.837512 0.365707 4 1 0 -2.507621 0.553252 0.014168 5 8 0 -1.092970 -1.141246 -0.571029 6 1 0 0.726744 0.471332 1.468577 7 6 0 1.252821 1.199597 -0.504391 8 1 0 2.297587 1.334753 -0.217554 9 1 0 1.212258 0.883860 -1.554580 10 1 0 0.723655 2.157176 -0.415408 11 8 0 1.438170 -1.069537 0.357933 12 1 0 1.007653 -1.586724 -0.359996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1705733 3.1308861 2.2971015 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 248.9899302205 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= 3.15D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998343 0.036348 -0.034682 -0.028058 Ang= 6.60 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=15654387. 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) = -343.603837205 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0089 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 0.003909737 -0.012998814 -0.006433505 2 6 -0.003423711 -0.008329083 0.001902768 3 8 0.001728223 -0.000908768 0.000360196 4 1 -0.000091296 0.001189097 -0.001980087 5 8 0.001502411 0.003274644 0.000445026 6 1 -0.000197939 0.003490719 0.001051971 7 6 -0.002606847 0.006406287 -0.001649051 8 1 -0.003308259 0.000882466 -0.000949721 9 1 0.002600825 -0.000958720 -0.000293038 10 1 0.000652758 -0.000908501 -0.001198202 11 8 -0.005223342 0.005637649 0.014983788 12 1 0.004457439 0.003223024 -0.006240147 ------------------------------------------------------------------- Cartesian Forces: Max 0.014983788 RMS 0.004632523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011609026 RMS 0.003002552 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.96D-03 DEPred=-2.95D-03 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 1.63D+00 DXNew= 3.8705D+00 4.8883D+00 Trust test= 6.63D-01 RLast= 1.63D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00375 0.00542 0.02308 0.04111 Eigenvalues --- 0.05462 0.05490 0.05943 0.06100 0.07955 Eigenvalues --- 0.14531 0.15999 0.16048 0.16271 0.17552 Eigenvalues --- 0.18609 0.19870 0.24753 0.27099 0.29536 Eigenvalues --- 0.31398 0.33988 0.34421 0.34587 0.34600 Eigenvalues --- 0.41330 0.52613 0.53040 0.60299 1.00702 RFO step: Lambda=-1.18911933D-03 EMin= 9.32872939D-04 Quartic linear search produced a step of -0.15320. Iteration 1 RMS(Cart)= 0.02822833 RMS(Int)= 0.00051022 Iteration 2 RMS(Cart)= 0.00065349 RMS(Int)= 0.00008151 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00008151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87068 0.00092 0.00021 0.00243 0.00264 2.87331 R2 2.06481 0.00155 -0.00087 0.00512 0.00425 2.06906 R3 2.88627 0.00519 -0.00105 0.00992 0.00888 2.89514 R4 2.71246 -0.01161 0.00185 -0.02379 -0.02194 2.69052 R5 2.54500 -0.00036 0.00254 -0.00496 -0.00242 2.54258 R6 2.29909 -0.00269 -0.00108 0.00041 -0.00068 2.29842 R7 1.85022 -0.00217 -0.00068 -0.00190 -0.00257 1.84765 R8 2.06325 0.00115 0.00052 0.00117 0.00169 2.06494 R9 2.07374 -0.00140 -0.00043 -0.00170 -0.00213 2.07161 R10 2.07431 -0.00135 0.00000 -0.00308 -0.00308 2.07122 R11 1.85948 -0.00785 -0.00351 -0.00303 -0.00654 1.85294 A1 1.92222 0.00004 0.00136 -0.00702 -0.00553 1.91669 A2 1.91831 0.00144 0.00377 -0.00176 0.00202 1.92033 A3 1.91575 -0.00377 -0.00971 -0.00283 -0.01254 1.90321 A4 1.92992 -0.00251 0.00213 -0.01370 -0.01158 1.91835 A5 1.84844 0.00122 -0.00134 0.01332 0.01206 1.86050 A6 1.92818 0.00352 0.00324 0.01242 0.01563 1.94381 A7 1.99867 -0.00506 -0.00118 -0.01593 -0.01683 1.98184 A8 2.12993 0.00506 0.00191 0.01445 0.01664 2.14657 A9 2.15133 0.00011 -0.00040 0.00220 0.00208 2.15341 A10 1.84835 0.00144 0.00017 0.00360 0.00377 1.85212 A11 1.86590 0.00537 0.00710 0.01162 0.01870 1.88460 A12 1.95097 -0.00414 -0.00485 -0.00959 -0.01442 1.93655 A13 1.95113 -0.00016 -0.00113 -0.00037 -0.00153 1.94959 A14 1.89906 -0.00101 0.00073 -0.00408 -0.00333 1.89573 A15 1.90924 -0.00198 -0.00294 0.00140 -0.00159 1.90765 A16 1.88679 0.00186 0.00111 0.00108 0.00219 1.88897 A17 1.81810 0.00426 0.00395 0.01615 0.02011 1.83820 D1 0.86625 -0.00157 -0.09552 0.03577 -0.05979 0.80646 D2 -2.35938 -0.00012 -0.07526 0.04498 -0.03031 -2.38969 D3 -1.26426 0.00058 -0.10178 0.05868 -0.04307 -1.30733 D4 1.79330 0.00204 -0.08152 0.06790 -0.01359 1.77971 D5 2.89482 -0.00228 -0.10185 0.04619 -0.05567 2.83915 D6 -0.33081 -0.00082 -0.08159 0.05541 -0.02618 -0.35699 D7 -3.09984 0.00074 0.01134 -0.00243 0.00892 -3.09092 D8 -1.02342 0.00051 0.01378 -0.00559 0.00817 -1.01524 D9 1.09443 -0.00015 0.01108 -0.01128 -0.00022 1.09421 D10 1.05743 0.00137 0.00548 0.01658 0.02205 1.07947 D11 3.13385 0.00115 0.00792 0.01342 0.02130 -3.12804 D12 -1.03149 0.00049 0.00522 0.00773 0.01291 -1.01858 D13 -0.98316 -0.00075 0.00376 0.00096 0.00477 -0.97839 D14 1.09326 -0.00097 0.00620 -0.00220 0.00403 1.09728 D15 -3.07208 -0.00163 0.00350 -0.00789 -0.00436 -3.07644 D16 0.54721 0.00002 0.06539 -0.11410 -0.04863 0.49858 D17 2.62181 -0.00121 0.06151 -0.11633 -0.05500 2.56682 D18 -1.57098 -0.00158 0.06505 -0.11810 -0.05295 -1.62393 D19 3.07481 0.00079 0.01744 0.00665 0.02407 3.09888 D20 0.01842 -0.00095 -0.00303 -0.00334 -0.00634 0.01208 Item Value Threshold Converged? Maximum Force 0.011609 0.000450 NO RMS Force 0.003003 0.000300 NO Maximum Displacement 0.102199 0.001800 NO RMS Displacement 0.028333 0.001200 NO Predicted change in Energy=-7.167566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101922 -0.244265 -0.097042 2 6 0 0.237187 -0.327339 1.415141 3 8 0 0.388079 0.871001 2.008031 4 1 0 0.423912 0.695690 2.969253 5 8 0 0.155771 -1.373082 2.030857 6 1 0 0.866437 0.426914 -0.501810 7 6 0 -1.292775 0.267184 -0.471735 8 1 0 -1.371542 0.264325 -1.561607 9 1 0 -2.072726 -0.385640 -0.062766 10 1 0 -1.465648 1.283192 -0.098700 11 8 0 0.351089 -1.529319 -0.657092 12 1 0 0.085066 -2.169974 0.035903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520492 0.000000 3 O 2.399383 1.345476 0.000000 4 H 3.223253 1.869951 0.977734 0.000000 5 O 2.409373 1.216270 2.256190 2.287423 0.000000 6 H 1.094898 2.153962 2.593327 3.509465 3.187386 7 C 1.532043 2.500908 3.055995 3.869241 3.324413 8 H 2.138857 3.434983 4.025747 4.892691 4.233153 9 H 2.179508 2.742865 3.452957 4.073772 3.213175 10 H 2.188699 2.790192 2.836287 3.650743 3.770915 11 O 1.423764 2.398308 3.586891 4.255155 2.699560 12 H 1.930366 2.306673 3.637119 4.114777 2.149389 6 7 8 9 10 6 H 0.000000 7 C 2.165321 0.000000 8 H 2.481563 1.092719 0.000000 9 H 3.080858 1.096248 1.777819 0.000000 10 H 2.516810 1.096044 1.785230 1.776186 0.000000 11 O 2.028927 2.442145 2.646273 2.745196 3.394489 12 H 2.764689 2.845326 3.255696 2.801722 3.787768 11 12 11 O 0.000000 12 H 0.980535 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 0.674096 0.131808 0.423053 2 6 0 -0.771418 -0.130863 0.031407 3 8 0 -1.612880 0.856737 0.387626 4 1 0 -2.493790 0.596954 0.052254 5 8 0 -1.119460 -1.112569 -0.596633 6 1 0 0.719812 0.485598 1.458208 7 6 0 1.289771 1.176614 -0.513152 8 1 0 2.339379 1.301122 -0.235923 9 1 0 1.240424 0.845288 -1.556965 10 1 0 0.777525 2.142467 -0.435409 11 8 0 1.397245 -1.093872 0.379827 12 1 0 0.942712 -1.639150 -0.296576 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1386547 3.1307769 2.3113898 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 249.1518414881 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= 3.18D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000297 0.000913 0.010956 Ang= 1.26 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=15654387. 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) = -343.604800200 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.002695441 -0.008995076 -0.003869623 2 6 -0.001190858 -0.003811069 0.001187429 3 8 0.000881387 -0.000027484 0.001534788 4 1 -0.000272124 0.001063888 -0.000673597 5 8 0.000917094 0.002794433 -0.001409757 6 1 -0.000250995 0.001931413 0.001683341 7 6 -0.001799187 0.002879689 -0.000405160 8 1 -0.001554544 0.000478877 -0.000395501 9 1 0.001129841 -0.000804868 -0.000361285 10 1 0.000681591 -0.000063401 -0.000721633 11 8 -0.003478780 0.001699683 0.007171487 12 1 0.002241135 0.002853914 -0.003740488 ------------------------------------------------------------------- Cartesian Forces: Max 0.008995076 RMS 0.002654559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005676127 RMS 0.001496878 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.63D-04 DEPred=-7.17D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D+00 4.5867D-01 Trust test= 1.34D+00 RLast= 1.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00376 0.00537 0.02312 0.04226 Eigenvalues --- 0.04546 0.05584 0.05837 0.06064 0.07904 Eigenvalues --- 0.14048 0.15495 0.16067 0.16103 0.17333 Eigenvalues --- 0.18206 0.19799 0.24582 0.27148 0.29588 Eigenvalues --- 0.30813 0.33818 0.34409 0.34486 0.34619 Eigenvalues --- 0.38120 0.52056 0.53059 0.54525 0.99949 RFO step: Lambda=-6.07470497D-04 EMin= 1.00312532D-03 Quartic linear search produced a step of 0.59831. Iteration 1 RMS(Cart)= 0.07593580 RMS(Int)= 0.00401127 Iteration 2 RMS(Cart)= 0.00423858 RMS(Int)= 0.00011734 Iteration 3 RMS(Cart)= 0.00001527 RMS(Int)= 0.00011690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87331 0.00066 0.00158 -0.00137 0.00021 2.87352 R2 2.06906 0.00039 0.00254 0.00079 0.00334 2.07239 R3 2.89514 0.00270 0.00531 0.01002 0.01533 2.91048 R4 2.69052 -0.00568 -0.01313 -0.01595 -0.02908 2.66145 R5 2.54258 0.00137 -0.00145 0.00339 0.00195 2.54453 R6 2.29842 -0.00318 -0.00040 -0.00320 -0.00360 2.29481 R7 1.84765 -0.00086 -0.00154 -0.00159 -0.00313 1.84452 R8 2.06494 0.00051 0.00101 0.00112 0.00213 2.06707 R9 2.07161 -0.00046 -0.00128 -0.00076 -0.00203 2.06957 R10 2.07122 -0.00041 -0.00184 -0.00079 -0.00263 2.06859 R11 1.85294 -0.00512 -0.00391 -0.00922 -0.01313 1.83981 A1 1.91669 -0.00077 -0.00331 -0.01482 -0.01832 1.89837 A2 1.92033 0.00049 0.00121 -0.00282 -0.00172 1.91861 A3 1.90321 -0.00067 -0.00750 -0.00092 -0.00838 1.89484 A4 1.91835 -0.00085 -0.00693 -0.01152 -0.01881 1.89953 A5 1.86050 0.00101 0.00721 0.02418 0.03147 1.89197 A6 1.94381 0.00078 0.00935 0.00632 0.01568 1.95949 A7 1.98184 -0.00077 -0.01007 0.00178 -0.00846 1.97338 A8 2.14657 0.00073 0.00996 -0.00335 0.00644 2.15302 A9 2.15341 0.00006 0.00124 0.00188 0.00296 2.15636 A10 1.85212 0.00165 0.00226 0.01216 0.01441 1.86653 A11 1.88460 0.00253 0.01119 0.01329 0.02454 1.90915 A12 1.93655 -0.00188 -0.00863 -0.01195 -0.02053 1.91601 A13 1.94959 -0.00048 -0.00092 -0.00348 -0.00447 1.94512 A14 1.89573 -0.00053 -0.00199 -0.00587 -0.00767 1.88806 A15 1.90765 -0.00093 -0.00095 -0.00479 -0.00579 1.90185 A16 1.88897 0.00126 0.00131 0.01252 0.01373 1.90270 A17 1.83820 0.00123 0.01203 0.00353 0.01556 1.85376 D1 0.80646 -0.00075 -0.03577 0.15864 0.12285 0.92930 D2 -2.38969 -0.00030 -0.01813 0.16506 0.14697 -2.24272 D3 -1.30733 0.00048 -0.02577 0.18429 0.15845 -1.14889 D4 1.77971 0.00094 -0.00813 0.19072 0.18257 1.96228 D5 2.83915 -0.00036 -0.03331 0.17884 0.14554 2.98469 D6 -0.35699 0.00010 -0.01566 0.18527 0.16966 -0.18733 D7 -3.09092 -0.00023 0.00534 -0.00267 0.00279 -3.08812 D8 -1.01524 -0.00042 0.00489 -0.00858 -0.00371 -1.01896 D9 1.09421 -0.00044 -0.00013 -0.00327 -0.00333 1.09088 D10 1.07947 0.00095 0.01319 0.02498 0.03811 1.11759 D11 -3.12804 0.00077 0.01274 0.01907 0.03161 -3.09643 D12 -1.01858 0.00075 0.00772 0.02438 0.03199 -0.98659 D13 -0.97839 -0.00023 0.00286 -0.00156 0.00143 -0.97695 D14 1.09728 -0.00042 0.00241 -0.00747 -0.00507 1.09221 D15 -3.07644 -0.00044 -0.00261 -0.00216 -0.00469 -3.08113 D16 0.49858 0.00002 -0.02910 -0.10770 -0.13674 0.36184 D17 2.56682 -0.00069 -0.03290 -0.11229 -0.14552 2.42130 D18 -1.62393 -0.00065 -0.03168 -0.10763 -0.13903 -1.76296 D19 3.09888 -0.00006 0.01440 -0.01360 0.00072 3.09960 D20 0.01208 -0.00054 -0.00379 -0.01987 -0.02358 -0.01150 Item Value Threshold Converged? Maximum Force 0.005676 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.297395 0.001800 NO RMS Displacement 0.075667 0.001200 NO Predicted change in Energy=-5.265975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096949 -0.275379 -0.110709 2 6 0 0.250181 -0.351868 1.400217 3 8 0 0.271125 0.858277 1.990290 4 1 0 0.332563 0.704686 2.952251 5 8 0 0.313146 -1.398462 2.012878 6 1 0 0.872643 0.388578 -0.510873 7 6 0 -1.285160 0.301705 -0.469643 8 1 0 -1.407352 0.301983 -1.556643 9 1 0 -2.072200 -0.325382 -0.037519 10 1 0 -1.400327 1.325017 -0.098385 11 8 0 0.293538 -1.562684 -0.647111 12 1 0 0.141665 -2.187782 0.083681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520601 0.000000 3 O 2.393682 1.346505 0.000000 4 H 3.224556 1.879335 0.976080 0.000000 5 O 2.411986 1.214363 2.257244 2.303482 0.000000 6 H 1.096664 2.141957 2.615006 3.519209 3.142589 7 C 1.540157 2.506153 2.963624 3.806412 3.407060 8 H 2.164947 3.452240 3.963267 4.849701 4.311973 9 H 2.170959 2.731527 3.317263 3.972738 3.323478 10 H 2.191633 2.789611 2.715541 3.562878 3.848475 11 O 1.408378 2.378972 3.580145 4.254162 2.665125 12 H 1.922777 2.261774 3.595886 4.078174 2.091467 6 7 8 9 10 6 H 0.000000 7 C 2.159945 0.000000 8 H 2.509883 1.093847 0.000000 9 H 3.066905 1.095172 1.772949 0.000000 10 H 2.492681 1.094652 1.781337 1.782957 0.000000 11 O 2.039938 2.449434 2.682771 2.738473 3.392505 12 H 2.743255 2.922249 3.359917 2.895586 3.840656 11 12 11 O 0.000000 12 H 0.973585 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 0.688818 0.085501 0.417827 2 6 0 -0.768443 -0.126472 0.038769 3 8 0 -1.546161 0.936721 0.317790 4 1 0 -2.445573 0.720914 0.005992 5 8 0 -1.180046 -1.138318 -0.491731 6 1 0 0.738621 0.395056 1.468716 7 6 0 1.302785 1.194576 -0.456862 8 1 0 2.364112 1.302058 -0.214923 9 1 0 1.219328 0.921568 -1.514171 10 1 0 0.802130 2.154605 -0.295770 11 8 0 1.370154 -1.139646 0.282460 12 1 0 0.830839 -1.685888 -0.316395 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0816743 3.2636955 2.2741996 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 249.7209274507 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= 3.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.003284 -0.005190 0.013485 Ang= -1.70 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=15654387. 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) = -343.605078237 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 -0.002234985 -0.000786546 -0.000230599 2 6 0.001396724 0.001345566 0.001343484 3 8 0.000178965 0.000567482 0.000747471 4 1 0.000291342 -0.000265264 0.000080009 5 8 -0.000966924 0.000600471 0.000106523 6 1 0.001163296 0.000267509 0.000665650 7 6 0.000101080 -0.001114517 -0.000153517 8 1 0.000682175 -0.000359034 0.000127201 9 1 -0.000899193 0.000263901 -0.000189513 10 1 0.000245254 -0.000272743 0.000176931 11 8 -0.000833528 0.000257278 -0.003609939 12 1 0.000875796 -0.000504103 0.000936299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609939 RMS 0.000973813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275587 RMS 0.000874479 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 Update second derivatives using D2CorX and points 11 12 13 DE= -2.78D-04 DEPred=-5.27D-04 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D+00 1.3866D+00 Trust test= 5.28D-01 RLast= 4.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00360 0.00434 0.02299 0.04008 Eigenvalues --- 0.04401 0.05664 0.05837 0.06267 0.07779 Eigenvalues --- 0.14818 0.15159 0.16064 0.16335 0.16884 Eigenvalues --- 0.18657 0.19934 0.25150 0.26951 0.30551 Eigenvalues --- 0.30727 0.33734 0.34407 0.34467 0.34632 Eigenvalues --- 0.39016 0.51359 0.53072 0.54614 0.99604 RFO step: Lambda=-6.09920777D-04 EMin= 1.61488135D-03 Quartic linear search produced a step of -0.28658. Iteration 1 RMS(Cart)= 0.06871848 RMS(Int)= 0.00300678 Iteration 2 RMS(Cart)= 0.00350367 RMS(Int)= 0.00005913 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00005888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87352 0.00224 -0.00006 0.00853 0.00847 2.88199 R2 2.07239 0.00074 -0.00096 0.00722 0.00626 2.07866 R3 2.91048 -0.00066 -0.00439 0.00746 0.00306 2.91354 R4 2.66145 0.00125 0.00833 -0.02457 -0.01624 2.64521 R5 2.54453 0.00064 -0.00056 -0.00106 -0.00162 2.54291 R6 2.29481 -0.00051 0.00103 -0.00167 -0.00064 2.29417 R7 1.84452 0.00014 0.00090 -0.00152 -0.00062 1.84390 R8 2.06707 -0.00020 -0.00061 0.00048 -0.00013 2.06694 R9 2.06957 0.00042 0.00058 -0.00035 0.00023 2.06980 R10 2.06859 -0.00022 0.00075 -0.00351 -0.00276 2.06583 R11 1.83981 0.00089 0.00376 -0.00422 -0.00046 1.83935 A1 1.89837 -0.00135 0.00525 -0.03154 -0.02629 1.87208 A2 1.91861 0.00028 0.00049 0.00163 0.00198 1.92059 A3 1.89484 0.00228 0.00240 0.01984 0.02222 1.91705 A4 1.89953 0.00094 0.00539 -0.01283 -0.00746 1.89207 A5 1.89197 -0.00037 -0.00902 0.01710 0.00821 1.90018 A6 1.95949 -0.00181 -0.00449 0.00463 0.00001 1.95950 A7 1.97338 0.00118 0.00242 -0.01103 -0.00858 1.96480 A8 2.15302 -0.00023 -0.00185 0.01260 0.01078 2.16379 A9 2.15636 -0.00096 -0.00085 -0.00131 -0.00214 2.15422 A10 1.86653 -0.00046 -0.00413 0.00848 0.00435 1.87089 A11 1.90915 -0.00125 -0.00703 0.00271 -0.00434 1.90480 A12 1.91601 0.00154 0.00588 0.00131 0.00720 1.92321 A13 1.94512 -0.00048 0.00128 -0.00677 -0.00548 1.93964 A14 1.88806 -0.00008 0.00220 -0.00412 -0.00196 1.88610 A15 1.90185 0.00065 0.00166 0.00280 0.00445 1.90631 A16 1.90270 -0.00037 -0.00394 0.00413 0.00022 1.90293 A17 1.85376 -0.00004 -0.00446 0.01183 0.00737 1.86113 D1 0.92930 -0.00026 -0.03521 -0.10291 -0.13800 0.79130 D2 -2.24272 -0.00037 -0.04212 -0.09409 -0.13608 -2.37880 D3 -1.14889 -0.00075 -0.04541 -0.06923 -0.11463 -1.26352 D4 1.96228 -0.00087 -0.05232 -0.06040 -0.11272 1.84956 D5 2.98469 -0.00017 -0.04171 -0.08896 -0.13080 2.85389 D6 -0.18733 -0.00029 -0.04862 -0.08014 -0.12889 -0.31622 D7 -3.08812 -0.00108 -0.00080 -0.02914 -0.02994 -3.11807 D8 -1.01896 -0.00102 0.00106 -0.03175 -0.03067 -1.04963 D9 1.09088 -0.00076 0.00095 -0.03010 -0.02916 1.06173 D10 1.11759 -0.00018 -0.01092 0.01603 0.00513 1.12272 D11 -3.09643 -0.00011 -0.00906 0.01342 0.00441 -3.09202 D12 -0.98659 0.00015 -0.00917 0.01507 0.00592 -0.98067 D13 -0.97695 0.00080 -0.00041 0.00031 -0.00014 -0.97709 D14 1.09221 0.00086 0.00145 -0.00231 -0.00087 1.09135 D15 -3.08113 0.00112 0.00134 -0.00066 0.00065 -3.08049 D16 0.36184 -0.00018 0.03919 -0.13878 -0.09962 0.26222 D17 2.42130 -0.00073 0.04170 -0.15583 -0.11397 2.30732 D18 -1.76296 -0.00094 0.03984 -0.15751 -0.11779 -1.88075 D19 3.09960 0.00020 -0.00021 0.01255 0.01234 3.11194 D20 -0.01150 0.00030 0.00676 0.00342 0.01018 -0.00131 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.280082 0.001800 NO RMS Displacement 0.068806 0.001200 NO Predicted change in Energy=-3.988095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076513 -0.282675 -0.102655 2 6 0 0.216683 -0.356370 1.414185 3 8 0 0.369887 0.855686 1.978297 4 1 0 0.423952 0.720064 2.943062 5 8 0 0.164933 -1.388698 2.050953 6 1 0 0.850598 0.407732 -0.468831 7 6 0 -1.304469 0.290698 -0.478433 8 1 0 -1.398428 0.314567 -1.567908 9 1 0 -2.100089 -0.349743 -0.082847 10 1 0 -1.431863 1.302234 -0.083929 11 8 0 0.296093 -1.546916 -0.662010 12 1 0 0.242960 -2.187891 0.068552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525084 0.000000 3 O 2.390041 1.345650 0.000000 4 H 3.225305 1.881259 0.975750 0.000000 5 O 2.422629 1.214024 2.254894 2.304306 0.000000 6 H 1.099979 2.128720 2.533807 3.452621 3.169638 7 C 1.541777 2.512887 3.026252 3.857256 3.373026 8 H 2.163127 3.457111 3.999415 4.882043 4.294341 9 H 2.177726 2.758366 3.435427 4.083062 3.280679 10 H 2.188033 2.777232 2.774615 3.598006 3.787954 11 O 1.399785 2.394638 3.570597 4.260527 2.720736 12 H 1.920121 2.272859 3.595358 4.092892 2.138857 6 7 8 9 10 6 H 0.000000 7 C 2.158264 0.000000 8 H 2.504950 1.093779 0.000000 9 H 3.070718 1.095293 1.771734 0.000000 10 H 2.481514 1.093192 1.782918 1.782009 0.000000 11 O 2.040941 2.443834 2.675289 2.740500 3.381962 12 H 2.719423 2.972732 3.410932 2.981877 3.874178 11 12 11 O 0.000000 12 H 0.973342 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 0.686246 0.094717 0.406303 2 6 0 -0.772560 -0.124475 0.019367 3 8 0 -1.563921 0.900105 0.386461 4 1 0 -2.466334 0.692037 0.079142 5 8 0 -1.176011 -1.099178 -0.581494 6 1 0 0.697261 0.462723 1.442838 7 6 0 1.317069 1.171306 -0.499287 8 1 0 2.368208 1.299365 -0.225316 9 1 0 1.275236 0.855685 -1.547285 10 1 0 0.798589 2.127966 -0.394173 11 8 0 1.380390 -1.119507 0.349529 12 1 0 0.818840 -1.738423 -0.149467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1071798 3.1578681 2.2949853 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 249.2876199416 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= 3.16D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001566 0.002636 -0.000975 Ang= 0.37 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=15654387. 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) = -343.604915870 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.000629536 0.008170676 0.002565104 2 6 -0.001451319 0.000594591 -0.000438311 3 8 0.000133124 0.001928613 0.000421843 4 1 -0.000353785 -0.000669085 0.000311646 5 8 0.001260897 -0.001140890 -0.001926959 6 1 -0.000291407 -0.000687135 -0.000094803 7 6 0.000615689 -0.002863305 0.000502283 8 1 0.000610954 0.000137831 0.000068364 9 1 -0.000142506 -0.000082456 0.000159208 10 1 -0.000020548 0.000921669 -0.000017475 11 8 0.000135536 -0.005536679 -0.002495822 12 1 -0.001126171 -0.000773832 0.000944922 ------------------------------------------------------------------- Cartesian Forces: Max 0.008170676 RMS 0.001957433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006163880 RMS 0.001350706 Search for a local minimum. Step number 14 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 11 12 14 13 DE= 1.62D-04 DEPred=-3.99D-04 R=-4.07D-01 Trust test=-4.07D-01 RLast= 3.73D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00417 0.00795 0.02405 0.04240 Eigenvalues --- 0.04626 0.05663 0.05834 0.06518 0.07704 Eigenvalues --- 0.14878 0.15626 0.16112 0.16361 0.17225 Eigenvalues --- 0.18881 0.19741 0.25013 0.28450 0.30126 Eigenvalues --- 0.30626 0.33783 0.34406 0.34501 0.34632 Eigenvalues --- 0.38704 0.51140 0.53062 0.54517 0.99410 RFO step: Lambda=-1.26214774D-04 EMin= 1.67934317D-03 Quartic linear search produced a step of -0.59699. Iteration 1 RMS(Cart)= 0.04064208 RMS(Int)= 0.00104626 Iteration 2 RMS(Cart)= 0.00135464 RMS(Int)= 0.00002548 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00002547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88199 -0.00170 -0.00506 -0.00059 -0.00564 2.87635 R2 2.07866 -0.00060 -0.00374 0.00022 -0.00352 2.07514 R3 2.91354 -0.00183 -0.00183 -0.00367 -0.00550 2.90804 R4 2.64521 0.00616 0.00969 0.01067 0.02037 2.66558 R5 2.54291 0.00142 0.00097 0.00189 0.00285 2.54576 R6 2.29417 -0.00009 0.00038 0.00008 0.00046 2.29463 R7 1.84390 0.00038 0.00037 0.00034 0.00072 1.84462 R8 2.06694 -0.00012 0.00008 -0.00043 -0.00036 2.06659 R9 2.06980 0.00021 -0.00014 0.00048 0.00034 2.07015 R10 2.06583 0.00085 0.00165 0.00084 0.00249 2.06832 R11 1.83935 0.00128 0.00028 0.00207 0.00234 1.84169 A1 1.87208 0.00019 0.01570 0.00097 0.01659 1.88867 A2 1.92059 0.00101 -0.00118 0.00484 0.00363 1.92423 A3 1.91705 -0.00095 -0.01326 0.00313 -0.01013 1.90692 A4 1.89207 0.00024 0.00445 0.00496 0.00935 1.90142 A5 1.90018 0.00095 -0.00490 -0.00443 -0.00935 1.89084 A6 1.95950 -0.00136 -0.00001 -0.00912 -0.00906 1.95044 A7 1.96480 0.00255 0.00512 0.00708 0.01220 1.97700 A8 2.16379 -0.00362 -0.00643 -0.00583 -0.01227 2.15152 A9 2.15422 0.00108 0.00128 -0.00131 -0.00004 2.15419 A10 1.87089 -0.00121 -0.00260 -0.00648 -0.00908 1.86181 A11 1.90480 -0.00082 0.00259 -0.00661 -0.00401 1.90079 A12 1.92321 0.00018 -0.00430 0.00556 0.00126 1.92446 A13 1.93964 0.00017 0.00327 0.00027 0.00355 1.94319 A14 1.88610 0.00040 0.00117 0.00056 0.00172 1.88783 A15 1.90631 0.00004 -0.00266 0.00012 -0.00253 1.90378 A16 1.90293 0.00003 -0.00013 0.00008 -0.00007 1.90286 A17 1.86113 -0.00043 -0.00440 -0.00400 -0.00840 1.85273 D1 0.79130 0.00052 0.08238 0.00904 0.09141 0.88271 D2 -2.37880 0.00091 0.08124 0.00660 0.08783 -2.29098 D3 -1.26352 -0.00043 0.06843 -0.00008 0.06831 -1.19520 D4 1.84956 -0.00004 0.06729 -0.00252 0.06473 1.91429 D5 2.85389 0.00125 0.07809 0.00601 0.08415 2.93803 D6 -0.31622 0.00164 0.07695 0.00357 0.08057 -0.23565 D7 -3.11807 0.00065 0.01788 -0.00318 0.01470 -3.10337 D8 -1.04963 0.00075 0.01831 -0.00321 0.01512 -1.03451 D9 1.06173 0.00102 0.01741 0.00081 0.01824 1.07996 D10 1.12272 -0.00028 -0.00306 -0.00993 -0.01303 1.10969 D11 -3.09202 -0.00019 -0.00263 -0.00995 -0.01262 -3.10464 D12 -0.98067 0.00009 -0.00354 -0.00594 -0.00949 -0.99017 D13 -0.97709 -0.00079 0.00008 -0.00202 -0.00192 -0.97902 D14 1.09135 -0.00069 0.00052 -0.00204 -0.00151 1.08984 D15 -3.08049 -0.00041 -0.00039 0.00198 0.00161 -3.07887 D16 0.26222 0.00042 0.05947 -0.02422 0.03529 0.29750 D17 2.30732 0.00066 0.06804 -0.02385 0.04414 2.35147 D18 -1.88075 0.00074 0.07032 -0.02637 0.04396 -1.83679 D19 3.11194 -0.00012 -0.00737 -0.00343 -0.01081 3.10114 D20 -0.00131 -0.00042 -0.00608 -0.00092 -0.00699 -0.00831 Item Value Threshold Converged? Maximum Force 0.006164 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.171283 0.001800 NO RMS Displacement 0.040672 0.001200 NO Predicted change in Energy=-1.992636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085298 -0.274989 -0.105788 2 6 0 0.238707 -0.348567 1.406770 3 8 0 0.314153 0.861692 1.993645 4 1 0 0.372219 0.703585 2.955132 5 8 0 0.255572 -1.393765 2.024605 6 1 0 0.863905 0.392901 -0.497648 7 6 0 -1.295116 0.296873 -0.473954 8 1 0 -1.397004 0.303543 -1.562768 9 1 0 -2.089644 -0.333850 -0.060461 10 1 0 -1.416921 1.317170 -0.096983 11 8 0 0.283219 -1.558443 -0.656480 12 1 0 0.192383 -2.187463 0.082364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522098 0.000000 3 O 2.398340 1.347160 0.000000 4 H 3.226323 1.876771 0.976128 0.000000 5 O 2.412307 1.214266 2.256430 2.297468 0.000000 6 H 1.098116 2.137160 2.593941 3.501423 3.150238 7 C 1.538869 2.511241 2.999635 3.834586 3.392003 8 H 2.157478 3.452384 3.985932 4.868429 4.298966 9 H 2.176211 2.752128 3.380372 4.028752 3.312244 10 H 2.188998 2.788738 2.752236 3.590670 3.827210 11 O 1.410563 2.392234 3.589035 4.262444 2.686280 12 H 1.924689 2.266658 3.600718 4.079619 2.099107 6 7 8 9 10 6 H 0.000000 7 C 2.161285 0.000000 8 H 2.500835 1.093591 0.000000 9 H 3.072906 1.095474 1.772835 0.000000 10 H 2.493386 1.094509 1.782235 1.783188 0.000000 11 O 2.042098 2.442674 2.666740 2.735937 3.387132 12 H 2.728669 2.948571 3.381971 2.943456 3.860632 11 12 11 O 0.000000 12 H 0.974581 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 0.685168 0.094815 0.413624 2 6 0 -0.771898 -0.125858 0.032781 3 8 0 -1.566621 0.917179 0.341533 4 1 0 -2.461788 0.690526 0.025097 5 8 0 -1.170115 -1.127907 -0.525577 6 1 0 0.720297 0.422292 1.461185 7 6 0 1.307665 1.188015 -0.472676 8 1 0 2.362597 1.301068 -0.207579 9 1 0 1.249725 0.899573 -1.527905 10 1 0 0.799775 2.147977 -0.336776 11 8 0 1.384024 -1.125770 0.306570 12 1 0 0.825488 -1.711269 -0.236603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1057946 3.2083978 2.2752006 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 249.3691457206 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= 3.08D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.001091 0.001775 -0.002590 Ang= 0.38 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000478 -0.000817 -0.001601 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=15654387. 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) = -343.605291362 A.U. after 10 cycles NFock= 10 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 -0.000083820 0.000067395 -0.000887884 2 6 -0.000328156 0.000370116 0.000296662 3 8 0.000002205 -0.000169232 -0.000242107 4 1 0.000114581 0.000005132 0.000163602 5 8 0.000250820 -0.000165584 -0.000123220 6 1 0.000102832 0.000365355 0.000524128 7 6 0.000234536 -0.000539159 0.000034094 8 1 0.000169064 -0.000003904 0.000006553 9 1 0.000003946 0.000011906 0.000043071 10 1 0.000062951 0.000061643 -0.000034096 11 8 -0.000560388 0.000138331 -0.000105417 12 1 0.000031430 -0.000142000 0.000324613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887884 RMS 0.000270868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608328 RMS 0.000210198 Search for a local minimum. Step number 15 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 11 12 14 13 15 DE= -2.13D-04 DEPred=-1.99D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.5227D+00 5.1337D-01 Trust test= 1.07D+00 RLast= 1.71D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00418 0.00788 0.02393 0.04297 Eigenvalues --- 0.04618 0.05613 0.05853 0.06832 0.07739 Eigenvalues --- 0.14906 0.15652 0.16027 0.16381 0.17250 Eigenvalues --- 0.17821 0.19084 0.25179 0.27435 0.29842 Eigenvalues --- 0.30881 0.33807 0.34405 0.34493 0.34624 Eigenvalues --- 0.39271 0.51479 0.53031 0.54450 0.99417 RFO step: Lambda=-2.98124802D-05 EMin= 1.45713749D-03 Quartic linear search produced a step of 0.02356. Iteration 1 RMS(Cart)= 0.01130868 RMS(Int)= 0.00022075 Iteration 2 RMS(Cart)= 0.00021628 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87635 0.00010 0.00007 0.00061 0.00068 2.87703 R2 2.07514 0.00011 0.00006 0.00123 0.00130 2.07643 R3 2.90804 -0.00061 -0.00006 -0.00125 -0.00131 2.90673 R4 2.66558 -0.00016 0.00010 -0.00208 -0.00198 2.66360 R5 2.54576 -0.00017 0.00003 -0.00017 -0.00014 2.54562 R6 2.29463 0.00008 -0.00000 -0.00007 -0.00008 2.29455 R7 1.84462 0.00017 0.00000 0.00005 0.00005 1.84467 R8 2.06659 -0.00002 -0.00001 0.00002 0.00001 2.06659 R9 2.07015 0.00001 0.00001 -0.00012 -0.00011 2.07004 R10 2.06832 0.00004 -0.00001 -0.00012 -0.00013 2.06819 R11 1.84169 0.00034 0.00004 0.00012 0.00016 1.84185 A1 1.88867 -0.00038 -0.00023 -0.00595 -0.00618 1.88249 A2 1.92423 0.00052 0.00013 0.00260 0.00273 1.92696 A3 1.90692 -0.00015 0.00028 -0.00000 0.00028 1.90721 A4 1.90142 0.00003 0.00004 -0.00082 -0.00077 1.90066 A5 1.89084 0.00046 -0.00003 0.00727 0.00724 1.89808 A6 1.95044 -0.00047 -0.00021 -0.00315 -0.00336 1.94708 A7 1.97700 0.00010 0.00009 0.00052 0.00060 1.97760 A8 2.15152 -0.00023 -0.00004 -0.00066 -0.00070 2.15083 A9 2.15419 0.00014 -0.00005 0.00030 0.00024 2.15443 A10 1.86181 0.00007 -0.00011 0.00002 -0.00009 1.86172 A11 1.90079 -0.00023 -0.00020 -0.00133 -0.00153 1.89927 A12 1.92446 0.00005 0.00020 0.00015 0.00035 1.92481 A13 1.94319 -0.00004 -0.00005 -0.00053 -0.00057 1.94261 A14 1.88783 0.00012 -0.00001 0.00007 0.00006 1.88789 A15 1.90378 0.00007 0.00005 -0.00019 -0.00015 1.90363 A16 1.90286 0.00003 0.00000 0.00183 0.00184 1.90470 A17 1.85273 -0.00017 -0.00002 -0.00078 -0.00080 1.85193 D1 0.88271 -0.00013 -0.00110 0.01739 0.01629 0.89900 D2 -2.29098 0.00011 -0.00114 0.02274 0.02160 -2.26937 D3 -1.19520 -0.00023 -0.00109 0.02046 0.01937 -1.17583 D4 1.91429 0.00001 -0.00113 0.02581 0.02469 1.93898 D5 2.93803 0.00011 -0.00110 0.02270 0.02160 2.95963 D6 -0.23565 0.00036 -0.00114 0.02805 0.02691 -0.20875 D7 -3.10337 -0.00003 -0.00036 -0.00081 -0.00117 -3.10453 D8 -1.03451 0.00001 -0.00037 -0.00144 -0.00181 -1.03632 D9 1.07996 0.00006 -0.00026 0.00062 0.00037 1.08033 D10 1.10969 0.00012 -0.00019 0.00540 0.00522 1.11491 D11 -3.10464 0.00015 -0.00019 0.00477 0.00458 -3.10006 D12 -0.99017 0.00020 -0.00008 0.00684 0.00675 -0.98341 D13 -0.97902 -0.00017 -0.00005 -0.00114 -0.00119 -0.98021 D14 1.08984 -0.00014 -0.00006 -0.00178 -0.00184 1.08800 D15 -3.07887 -0.00009 0.00005 0.00029 0.00034 -3.07853 D16 0.29750 0.00013 -0.00152 -0.04067 -0.04219 0.25532 D17 2.35147 -0.00016 -0.00165 -0.04367 -0.04531 2.30616 D18 -1.83679 -0.00011 -0.00174 -0.04187 -0.04361 -1.88040 D19 3.10114 0.00021 0.00004 0.00533 0.00537 3.10650 D20 -0.00831 -0.00003 0.00008 -0.00001 0.00006 -0.00824 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.038518 0.001800 NO RMS Displacement 0.011276 0.001200 NO Predicted change in Energy=-1.514773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080810 -0.278366 -0.106669 2 6 0 0.238810 -0.350705 1.405839 3 8 0 0.300053 0.859718 1.993850 4 1 0 0.367455 0.701158 2.954683 5 8 0 0.275955 -1.396453 2.021775 6 1 0 0.863126 0.387961 -0.495714 7 6 0 -1.295641 0.301008 -0.475033 8 1 0 -1.396353 0.306018 -1.563969 9 1 0 -2.094033 -0.324390 -0.061050 10 1 0 -1.409974 1.323048 -0.100648 11 8 0 0.265720 -1.563285 -0.655782 12 1 0 0.210842 -2.187024 0.091153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522458 0.000000 3 O 2.399059 1.347083 0.000000 4 H 3.226997 1.876668 0.976157 0.000000 5 O 2.412151 1.214226 2.256473 2.297533 0.000000 6 H 1.098802 2.133378 2.595677 3.499860 3.141123 7 C 1.538176 2.513354 2.992287 3.832617 3.403724 8 H 2.155746 3.453231 3.980258 4.866761 4.307270 9 H 2.175808 2.755832 3.369922 4.025582 3.332314 10 H 2.187922 2.790958 2.743318 3.589018 3.839625 11 O 1.409515 2.391935 3.590637 4.263039 2.682769 12 H 1.923283 2.258594 3.593168 4.070126 2.087234 6 7 8 9 10 6 H 0.000000 7 C 2.160616 0.000000 8 H 2.500626 1.093594 0.000000 9 H 3.072648 1.095415 1.772832 0.000000 10 H 2.489468 1.094441 1.782090 1.784253 0.000000 11 O 2.046919 2.438464 2.661124 2.730750 3.383348 12 H 2.720374 2.963168 3.396728 2.967325 3.870974 11 12 11 O 0.000000 12 H 0.974666 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 0.686112 0.089606 0.412532 2 6 0 -0.772791 -0.123346 0.032887 3 8 0 -1.559834 0.928857 0.329648 4 1 0 -2.457451 0.703466 0.019218 5 8 0 -1.178878 -1.130538 -0.510254 6 1 0 0.717506 0.411564 1.462638 7 6 0 1.313741 1.186798 -0.463960 8 1 0 2.368816 1.291810 -0.196119 9 1 0 1.256008 0.907334 -1.521552 10 1 0 0.810637 2.147869 -0.318940 11 8 0 1.381211 -1.130630 0.291738 12 1 0 0.802118 -1.721908 -0.223058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1095812 3.2201935 2.2682326 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 249.4216256703 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= 3.05D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000022 -0.000225 0.002241 Ang= -0.26 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=15654387. 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) = -343.605313936 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000277446 0.000759289 -0.000180565 2 6 -0.000289012 0.000387931 0.000004902 3 8 -0.000031717 -0.000271066 -0.000219783 4 1 0.000103516 0.000025193 0.000118453 5 8 0.000209405 -0.000311171 0.000124624 6 1 0.000094987 0.000048330 0.000156749 7 6 0.000297205 -0.000327455 -0.000088887 8 1 0.000054741 0.000016782 -0.000002352 9 1 0.000021998 0.000069983 0.000063422 10 1 -0.000067247 0.000039806 -0.000014246 11 8 -0.000162266 -0.000160713 -0.000207599 12 1 0.000045836 -0.000276908 0.000245282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759289 RMS 0.000218397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371705 RMS 0.000148534 Search for a local minimum. Step number 16 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 12 14 13 15 16 DE= -2.26D-05 DEPred=-1.51D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 2.5227D+00 2.8301D-01 Trust test= 1.49D+00 RLast= 9.43D-02 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00409 0.00782 0.02347 0.03964 Eigenvalues --- 0.04919 0.05709 0.05860 0.06768 0.07727 Eigenvalues --- 0.14949 0.15619 0.15927 0.16298 0.16924 Eigenvalues --- 0.17235 0.19502 0.25199 0.27400 0.29898 Eigenvalues --- 0.30929 0.33838 0.34402 0.34483 0.34709 Eigenvalues --- 0.40417 0.52169 0.53182 0.54364 1.00594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-2.88950395D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.81094 -1.81094 Iteration 1 RMS(Cart)= 0.02157168 RMS(Int)= 0.00070041 Iteration 2 RMS(Cart)= 0.00068155 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 0.00003 0.00123 -0.00082 0.00042 2.87744 R2 2.07643 0.00004 0.00235 -0.00056 0.00179 2.07822 R3 2.90673 -0.00034 -0.00237 0.00040 -0.00197 2.90476 R4 2.66360 0.00037 -0.00359 0.00380 0.00021 2.66381 R5 2.54562 -0.00026 -0.00026 -0.00026 -0.00052 2.54510 R6 2.29455 0.00034 -0.00014 0.00057 0.00043 2.29499 R7 1.84467 0.00012 0.00010 0.00009 0.00019 1.84486 R8 2.06659 -0.00000 0.00001 0.00003 0.00005 2.06664 R9 2.07004 -0.00003 -0.00020 -0.00019 -0.00039 2.06965 R10 2.06819 0.00004 -0.00023 0.00019 -0.00004 2.06816 R11 1.84185 0.00036 0.00029 0.00055 0.00084 1.84269 A1 1.88249 -0.00014 -0.01119 0.00401 -0.00718 1.87531 A2 1.92696 0.00037 0.00495 0.00150 0.00646 1.93342 A3 1.90721 -0.00022 0.00051 -0.00134 -0.00082 1.90639 A4 1.90066 -0.00001 -0.00139 0.00088 -0.00050 1.90016 A5 1.89808 0.00016 0.01312 -0.00640 0.00672 1.90480 A6 1.94708 -0.00017 -0.00609 0.00134 -0.00474 1.94234 A7 1.97760 0.00001 0.00109 0.00038 0.00145 1.97905 A8 2.15083 -0.00004 -0.00127 0.00037 -0.00092 2.14990 A9 2.15443 0.00003 0.00044 -0.00076 -0.00035 2.15408 A10 1.86172 0.00009 -0.00016 0.00047 0.00032 1.86204 A11 1.89927 -0.00007 -0.00276 0.00145 -0.00132 1.89795 A12 1.92481 0.00000 0.00063 -0.00065 -0.00002 1.92479 A13 1.94261 0.00010 -0.00104 0.00173 0.00069 1.94330 A14 1.88789 0.00006 0.00012 -0.00025 -0.00014 1.88775 A15 1.90363 -0.00002 -0.00027 -0.00036 -0.00063 1.90300 A16 1.90470 -0.00006 0.00333 -0.00196 0.00137 1.90607 A17 1.85193 0.00012 -0.00145 0.00223 0.00078 1.85271 D1 0.89900 -0.00002 0.02950 0.00759 0.03708 0.93609 D2 -2.26937 0.00017 0.03912 0.00700 0.04611 -2.22326 D3 -1.17583 -0.00013 0.03508 0.00325 0.03834 -1.13749 D4 1.93898 0.00005 0.04470 0.00266 0.04737 1.98635 D5 2.95963 -0.00002 0.03911 0.00148 0.04059 3.00022 D6 -0.20875 0.00016 0.04873 0.00089 0.04962 -0.15913 D7 -3.10453 0.00006 -0.00211 0.00364 0.00153 -3.10300 D8 -1.03632 0.00008 -0.00328 0.00383 0.00056 -1.03576 D9 1.08033 0.00007 0.00067 0.00207 0.00274 1.08307 D10 1.11491 0.00002 0.00945 -0.00266 0.00679 1.12170 D11 -3.10006 0.00004 0.00829 -0.00247 0.00582 -3.09425 D12 -0.98341 0.00003 0.01223 -0.00423 0.00800 -0.97541 D13 -0.98021 -0.00008 -0.00216 0.00389 0.00172 -0.97849 D14 1.08800 -0.00005 -0.00332 0.00408 0.00075 1.08875 D15 -3.07853 -0.00006 0.00062 0.00232 0.00293 -3.07560 D16 0.25532 0.00010 -0.07640 0.00270 -0.07370 0.18162 D17 2.30616 -0.00010 -0.08205 0.00310 -0.07895 2.22721 D18 -1.88040 -0.00011 -0.07897 0.00084 -0.07814 -1.95854 D19 3.10650 0.00018 0.00972 0.00081 0.01053 3.11704 D20 -0.00824 -0.00001 0.00011 0.00138 0.00149 -0.00675 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.075213 0.001800 NO RMS Displacement 0.021480 0.001200 NO Predicted change in Energy=-1.485649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072323 -0.283460 -0.106975 2 6 0 0.239240 -0.354216 1.404871 3 8 0 0.271596 0.855289 1.996436 4 1 0 0.357454 0.695934 2.955764 5 8 0 0.315756 -1.400405 2.016866 6 1 0 0.862499 0.375425 -0.495483 7 6 0 -1.296463 0.309924 -0.477246 8 1 0 -1.397021 0.308803 -1.566231 9 1 0 -2.101787 -0.303577 -0.059445 10 1 0 -1.398157 1.336031 -0.110474 11 8 0 0.235796 -1.572750 -0.652922 12 1 0 0.245536 -2.188310 0.103274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522677 0.000000 3 O 2.400165 1.346810 0.000000 4 H 3.228139 1.876714 0.976256 0.000000 5 O 2.411955 1.214456 2.256219 2.297370 0.000000 6 H 1.099748 2.128890 2.605589 3.502699 3.124804 7 C 1.537133 2.518300 2.979150 3.830144 3.427108 8 H 2.153875 3.456067 3.971841 4.865850 4.323607 9 H 2.174722 2.761738 3.347023 4.017259 3.370254 10 H 2.187480 2.798977 2.730980 3.590781 3.866672 11 O 1.409628 2.391516 3.593849 4.264310 2.676540 12 H 1.924230 2.249021 3.584443 4.058089 2.070642 6 7 8 9 10 6 H 0.000000 7 C 2.160032 0.000000 8 H 2.501274 1.093618 0.000000 9 H 3.072159 1.095211 1.772599 0.000000 10 H 2.486274 1.094422 1.781692 1.784940 0.000000 11 O 2.052542 2.433750 2.653388 2.725309 3.380097 12 H 2.704051 2.992647 3.423568 3.014734 3.894662 11 12 11 O 0.000000 12 H 0.975111 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 0.687567 0.079741 0.409956 2 6 0 -0.774471 -0.118013 0.033280 3 8 0 -1.546511 0.951018 0.307182 4 1 0 -2.449154 0.728691 0.009048 5 8 0 -1.196667 -1.133706 -0.481524 6 1 0 0.717588 0.385242 1.465993 7 6 0 1.326369 1.185363 -0.445794 8 1 0 2.382688 1.272250 -0.176271 9 1 0 1.265344 0.926189 -1.508146 10 1 0 0.835639 2.149727 -0.281638 11 8 0 1.374292 -1.142467 0.262758 12 1 0 0.762188 -1.743407 -0.200968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1105404 3.2415559 2.2540233 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 249.4408518848 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= 3.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/416724/Gau-28352.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.000624 -0.000482 0.004581 Ang= -0.53 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=15654387. 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) = -343.605332691 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 -0.000223950 0.000658678 0.000163477 2 6 -0.000230105 0.000095982 0.000048486 3 8 -0.000032029 -0.000215442 -0.000208896 4 1 0.000066134 0.000003324 -0.000025763 5 8 0.000135225 -0.000176253 0.000223503 6 1 0.000060131 -0.000039819 -0.000073565 7 6 0.000318545 -0.000212019 -0.000189308 8 1 -0.000021989 0.000016683 -0.000002269 9 1 -0.000029972 0.000074313 0.000071385 10 1 -0.000031742 -0.000062236 0.000047483 11 8 -0.000021641 -0.000116376 -0.000065551 12 1 0.000011394 -0.000026837 0.000011018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658678 RMS 0.000166854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292796 RMS 0.000103385 Search for a local minimum. Step number 17 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 14 13 15 16 17 DE= -1.88D-05 DEPred=-1.49D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.5227D+00 5.1573D-01 Trust test= 1.26D+00 RLast= 1.72D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00407 0.00781 0.02313 0.03858 Eigenvalues --- 0.04853 0.05751 0.05862 0.07003 0.07786 Eigenvalues --- 0.14905 0.15613 0.15891 0.16291 0.16625 Eigenvalues --- 0.17373 0.19237 0.25252 0.28102 0.29965 Eigenvalues --- 0.31703 0.33841 0.34404 0.34520 0.34717 Eigenvalues --- 0.40454 0.51873 0.53217 0.55038 1.00622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-6.42505907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72822 -1.05139 0.32317 Iteration 1 RMS(Cart)= 0.01189656 RMS(Int)= 0.00020230 Iteration 2 RMS(Cart)= 0.00020116 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87744 0.00004 0.00008 0.00043 0.00052 2.87796 R2 2.07822 0.00005 0.00088 0.00027 0.00115 2.07938 R3 2.90476 -0.00026 -0.00101 -0.00090 -0.00191 2.90285 R4 2.66381 0.00015 0.00080 -0.00059 0.00021 2.66402 R5 2.54510 -0.00029 -0.00033 -0.00053 -0.00086 2.54424 R6 2.29499 0.00027 0.00034 0.00008 0.00042 2.29541 R7 1.84486 -0.00002 0.00012 -0.00016 -0.00004 1.84482 R8 2.06664 0.00000 0.00003 0.00000 0.00004 2.06667 R9 2.06965 0.00001 -0.00025 0.00018 -0.00007 2.06958 R10 2.06816 -0.00004 0.00001 -0.00028 -0.00026 2.06790 R11 1.84269 0.00003 0.00056 -0.00037 0.00020 1.84289 A1 1.87531 0.00000 -0.00323 0.00031 -0.00292 1.87239 A2 1.93342 0.00015 0.00382 0.00015 0.00397 1.93738 A3 1.90639 -0.00006 -0.00069 0.00064 -0.00004 1.90635 A4 1.90016 -0.00001 -0.00012 -0.00002 -0.00013 1.90002 A5 1.90480 0.00000 0.00255 -0.00003 0.00253 1.90733 A6 1.94234 -0.00008 -0.00237 -0.00100 -0.00337 1.93897 A7 1.97905 -0.00028 0.00086 -0.00148 -0.00062 1.97843 A8 2.14990 0.00027 -0.00045 0.00128 0.00083 2.15073 A9 2.15408 0.00001 -0.00033 0.00022 -0.00012 2.15396 A10 1.86204 -0.00000 0.00026 -0.00040 -0.00014 1.86190 A11 1.89795 0.00005 -0.00047 0.00075 0.00028 1.89823 A12 1.92479 0.00004 -0.00013 0.00060 0.00047 1.92526 A13 1.94330 -0.00002 0.00069 -0.00124 -0.00055 1.94275 A14 1.88775 -0.00000 -0.00012 0.00032 0.00020 1.88796 A15 1.90300 0.00000 -0.00041 0.00048 0.00007 1.90307 A16 1.90607 -0.00007 0.00040 -0.00086 -0.00046 1.90562 A17 1.85271 0.00003 0.00082 -0.00053 0.00029 1.85300 D1 0.93609 -0.00000 0.02174 -0.00004 0.02170 0.95778 D2 -2.22326 0.00011 0.02660 0.00120 0.02780 -2.19546 D3 -1.13749 -0.00008 0.02166 -0.00028 0.02139 -1.11610 D4 1.98635 0.00003 0.02652 0.00096 0.02749 2.01384 D5 3.00022 -0.00003 0.02258 0.00045 0.02303 3.02324 D6 -0.15913 0.00008 0.02744 0.00169 0.02913 -0.13000 D7 -3.10300 0.00003 0.00149 -0.00032 0.00118 -3.10182 D8 -1.03576 0.00009 0.00099 0.00088 0.00188 -1.03389 D9 1.08307 0.00001 0.00188 -0.00063 0.00125 1.08432 D10 1.12170 -0.00005 0.00326 -0.00076 0.00250 1.12419 D11 -3.09425 0.00000 0.00276 0.00044 0.00319 -3.09105 D12 -0.97541 -0.00007 0.00364 -0.00108 0.00257 -0.97285 D13 -0.97849 0.00000 0.00164 -0.00009 0.00155 -0.97694 D14 1.08875 0.00005 0.00114 0.00111 0.00225 1.09100 D15 -3.07560 -0.00002 0.00203 -0.00041 0.00162 -3.07398 D16 0.18162 0.00004 -0.04003 0.00061 -0.03942 0.14219 D17 2.22721 0.00000 -0.04285 0.00132 -0.04153 2.18568 D18 -1.95854 -0.00005 -0.04281 0.00065 -0.04216 -2.00070 D19 3.11704 0.00012 0.00594 0.00221 0.00814 3.12518 D20 -0.00675 0.00000 0.00106 0.00095 0.00201 -0.00474 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.043622 0.001800 NO RMS Displacement 0.011878 0.001200 NO Predicted change in Energy=-3.156482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067655 -0.286139 -0.106429 2 6 0 0.238984 -0.356498 1.405218 3 8 0 0.254341 0.852489 1.997487 4 1 0 0.352265 0.693823 2.955753 5 8 0 0.338839 -1.401784 2.015834 6 1 0 0.862391 0.368020 -0.495353 7 6 0 -1.296379 0.314346 -0.478593 8 1 0 -1.397250 0.310082 -1.567559 9 1 0 -2.105952 -0.291692 -0.058210 10 1 0 -1.390837 1.342265 -0.115390 11 8 0 0.219288 -1.577409 -0.651397 12 1 0 0.263426 -2.188815 0.107074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522951 0.000000 3 O 2.399538 1.346353 0.000000 4 H 3.227736 1.876210 0.976236 0.000000 5 O 2.412924 1.214679 2.255930 2.296779 0.000000 6 H 1.100359 2.127377 2.611261 3.503784 3.116468 7 C 1.536124 2.521133 2.970741 3.828414 3.441105 8 H 2.153214 3.458178 3.966297 4.865019 4.334190 9 H 2.174149 2.764877 3.332570 4.012237 3.392782 10 H 2.186088 2.802563 2.722267 3.590376 3.881198 11 O 1.409738 2.391794 3.594748 4.264704 2.675679 12 H 1.924600 2.245698 3.580959 4.053697 2.066028 6 7 8 9 10 6 H 0.000000 7 C 2.159502 0.000000 8 H 2.501792 1.093637 0.000000 9 H 3.072031 1.095176 1.772717 0.000000 10 H 2.484061 1.094284 1.781639 1.784510 0.000000 11 O 2.054903 2.430194 2.648617 2.722440 3.377025 12 H 2.694268 3.006960 3.436092 3.039794 3.905714 11 12 11 O 0.000000 12 H 0.975215 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 0.688124 0.073741 0.408276 2 6 0 -0.775773 -0.114812 0.032998 3 8 0 -1.537083 0.964407 0.294455 4 1 0 -2.443299 0.744698 0.005428 5 8 0 -1.209267 -1.134441 -0.464884 6 1 0 0.718495 0.369167 1.467801 7 6 0 1.334317 1.182995 -0.435327 8 1 0 2.391386 1.259485 -0.165518 9 1 0 1.270663 0.936416 -1.500483 10 1 0 0.850457 2.148754 -0.260266 11 8 0 1.370122 -1.149372 0.246307 12 1 0 0.742107 -1.754818 -0.189670 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1123863 3.2524755 2.2462039 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 249.4509618085 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-13362/416724/Gau-28352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000368 -0.000386 0.002953 Ang= -0.34 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=15654387. 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) = -343.605336848 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000169201 0.000294856 0.000116912 2 6 -0.000031200 -0.000180062 -0.000086953 3 8 -0.000000206 0.000007664 -0.000002972 4 1 0.000016348 0.000032396 0.000003422 5 8 0.000011421 0.000041037 0.000001147 6 1 0.000002271 -0.000052052 -0.000016317 7 6 0.000122258 0.000001153 -0.000070096 8 1 -0.000014497 0.000007222 0.000021494 9 1 0.000001239 0.000021492 0.000018839 10 1 -0.000052374 0.000018927 0.000020223 11 8 0.000092654 -0.000193142 0.000062965 12 1 0.000021287 0.000000509 -0.000068665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294856 RMS 0.000084380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191191 RMS 0.000048434 Search for a local minimum. Step number 18 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 14 13 15 16 17 18 DE= -4.16D-06 DEPred=-3.16D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 2.5227D+00 2.8543D-01 Trust test= 1.32D+00 RLast= 9.51D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00408 0.00771 0.02266 0.03750 Eigenvalues --- 0.04835 0.05653 0.05862 0.07096 0.07830 Eigenvalues --- 0.14901 0.15593 0.15874 0.16264 0.16933 Eigenvalues --- 0.17411 0.19828 0.25146 0.27920 0.30035 Eigenvalues --- 0.30334 0.33857 0.34412 0.34520 0.34705 Eigenvalues --- 0.40497 0.51988 0.53175 0.54609 1.00421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-8.26596250D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84851 0.35405 -0.25004 0.04749 Iteration 1 RMS(Cart)= 0.00197428 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 -0.00008 -0.00003 -0.00024 -0.00027 2.87769 R2 2.07938 -0.00002 0.00013 -0.00005 0.00008 2.07946 R3 2.90285 -0.00003 -0.00005 -0.00027 -0.00032 2.90254 R4 2.66402 0.00019 0.00011 0.00036 0.00046 2.66448 R5 2.54424 0.00004 0.00003 0.00006 0.00009 2.54433 R6 2.29541 -0.00003 0.00003 -0.00006 -0.00003 2.29538 R7 1.84482 -0.00000 0.00004 -0.00005 -0.00001 1.84481 R8 2.06667 -0.00002 0.00000 -0.00005 -0.00004 2.06663 R9 2.06958 -0.00001 -0.00006 0.00003 -0.00003 2.06955 R10 2.06790 0.00003 0.00004 0.00002 0.00006 2.06796 R11 1.84289 -0.00005 0.00013 -0.00027 -0.00013 1.84275 A1 1.87239 0.00002 -0.00072 0.00016 -0.00056 1.87183 A2 1.93738 0.00003 0.00058 0.00033 0.00091 1.93829 A3 1.90635 -0.00009 -0.00017 -0.00028 -0.00045 1.90589 A4 1.90002 -0.00002 -0.00004 0.00005 0.00001 1.90003 A5 1.90733 -0.00004 0.00064 -0.00052 0.00011 1.90744 A6 1.93897 0.00009 -0.00029 0.00025 -0.00004 1.93893 A7 1.97843 -0.00008 0.00036 -0.00046 -0.00010 1.97833 A8 2.15073 0.00007 -0.00028 0.00038 0.00010 2.15083 A9 2.15396 0.00002 -0.00006 0.00009 0.00002 2.15398 A10 1.86190 0.00006 0.00009 0.00022 0.00031 1.86220 A11 1.89823 0.00002 -0.00024 0.00046 0.00022 1.89845 A12 1.92526 -0.00001 -0.00009 -0.00004 -0.00013 1.92513 A13 1.94275 0.00005 0.00025 -0.00007 0.00018 1.94293 A14 1.88796 -0.00000 -0.00006 0.00004 -0.00002 1.88793 A15 1.90307 -0.00002 -0.00013 0.00006 -0.00007 1.90300 A16 1.90562 -0.00004 0.00026 -0.00043 -0.00017 1.90544 A17 1.85300 0.00008 0.00015 0.00014 0.00029 1.85329 D1 0.95778 0.00001 0.00345 -0.00028 0.00317 0.96095 D2 -2.19546 0.00004 0.00410 0.00039 0.00449 -2.19097 D3 -1.11610 0.00001 0.00361 -0.00062 0.00299 -1.11311 D4 2.01384 0.00004 0.00426 0.00005 0.00431 2.01815 D5 3.02324 -0.00007 0.00371 -0.00096 0.00274 3.02599 D6 -0.13000 -0.00004 0.00436 -0.00029 0.00407 -0.12594 D7 -3.10182 0.00002 0.00019 -0.00018 0.00001 -3.10182 D8 -1.03389 0.00003 -0.00009 0.00012 0.00003 -1.03386 D9 1.08432 0.00000 0.00035 -0.00051 -0.00016 1.08416 D10 1.12419 -0.00000 0.00075 -0.00060 0.00015 1.12434 D11 -3.09105 -0.00000 0.00048 -0.00030 0.00018 -3.09088 D12 -0.97285 -0.00002 0.00091 -0.00092 -0.00001 -0.97286 D13 -0.97694 -0.00000 0.00017 -0.00014 0.00003 -0.97691 D14 1.09100 0.00000 -0.00010 0.00016 0.00005 1.09105 D15 -3.07398 -0.00002 0.00033 -0.00047 -0.00014 -3.07411 D16 0.14219 0.00002 -0.00695 -0.00007 -0.00702 0.13518 D17 2.18568 -0.00003 -0.00755 -0.00034 -0.00789 2.17780 D18 -2.00070 -0.00002 -0.00737 -0.00045 -0.00782 -2.00852 D19 3.12518 0.00003 0.00065 0.00096 0.00160 3.12678 D20 -0.00474 0.00000 -0.00001 0.00029 0.00028 -0.00446 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007443 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-3.831832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066547 -0.286564 -0.106220 2 6 0 0.238622 -0.357011 1.405196 3 8 0 0.252018 0.851945 1.997680 4 1 0 0.352116 0.693650 2.955778 5 8 0 0.341973 -1.402159 2.015430 6 1 0 0.862175 0.366611 -0.495095 7 6 0 -1.296547 0.315256 -0.478976 8 1 0 -1.397345 0.310729 -1.567925 9 1 0 -2.106817 -0.289733 -0.058472 10 1 0 -1.390170 1.343427 -0.116173 11 8 0 0.216836 -1.578454 -0.650727 12 1 0 0.267365 -2.189009 0.107939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522810 0.000000 3 O 2.399375 1.346400 0.000000 4 H 3.227724 1.876453 0.976232 0.000000 5 O 2.412843 1.214661 2.255969 2.297123 0.000000 6 H 1.100402 2.126864 2.611851 3.503661 3.114786 7 C 1.535956 2.521664 2.969834 3.828682 3.443302 8 H 2.153211 3.458571 3.965710 4.865299 4.335856 9 H 2.173891 2.765490 3.330960 4.012368 3.396342 10 H 2.186091 2.803394 2.721527 3.590912 3.883593 11 O 1.409984 2.391488 3.594738 4.264697 2.674908 12 H 1.924965 2.244976 3.580329 4.053035 2.064756 6 7 8 9 10 6 H 0.000000 7 C 2.159393 0.000000 8 H 2.501903 1.093614 0.000000 9 H 3.071863 1.095159 1.772669 0.000000 10 H 2.484111 1.094315 1.781600 1.784411 0.000000 11 O 2.055228 2.430219 2.648744 2.722302 3.377218 12 H 2.692330 3.010255 3.439254 3.044943 3.908420 11 12 11 O 0.000000 12 H 0.975144 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 0.688155 0.072896 0.407812 2 6 0 -0.775828 -0.114149 0.032688 3 8 0 -1.535595 0.966579 0.292641 4 1 0 -2.442509 0.747538 0.005313 5 8 0 -1.211027 -1.134293 -0.462599 6 1 0 0.718400 0.366518 1.467885 7 6 0 1.335964 1.182670 -0.433559 8 1 0 2.393044 1.257530 -0.163428 9 1 0 1.272267 0.937909 -1.499114 10 1 0 0.853268 2.148816 -0.257233 11 8 0 1.368835 -1.150978 0.243916 12 1 0 0.738080 -1.757271 -0.186738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1115100 3.2545575 2.2450369 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 249.4505551851 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-13362/416724/Gau-28352.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000006 0.000544 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=15654387. 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) = -343.605337199 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000060941 0.000099014 0.000043388 2 6 0.000004466 -0.000075928 0.000005989 3 8 -0.000011299 0.000000979 -0.000013191 4 1 0.000004612 0.000005356 -0.000006901 5 8 0.000002890 0.000028042 0.000030945 6 1 0.000007007 -0.000016583 -0.000020081 7 6 0.000063150 -0.000020487 -0.000034705 8 1 -0.000003645 0.000000746 0.000006073 9 1 -0.000012203 0.000014013 0.000009248 10 1 -0.000014162 -0.000007652 0.000015595 11 8 0.000018262 -0.000020684 -0.000031639 12 1 0.000001863 -0.000006817 -0.000004720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099014 RMS 0.000030061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083843 RMS 0.000019982 Search for a local minimum. Step number 19 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 14 13 15 16 17 18 19 DE= -3.51D-07 DEPred=-3.83D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.61D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00042 0.00409 0.00812 0.02265 0.03895 Eigenvalues --- 0.04906 0.05469 0.05864 0.06894 0.07957 Eigenvalues --- 0.14784 0.15561 0.15756 0.15949 0.16787 Eigenvalues --- 0.17605 0.21757 0.24702 0.26520 0.28451 Eigenvalues --- 0.32488 0.33855 0.34426 0.34595 0.34788 Eigenvalues --- 0.40787 0.52132 0.53237 0.54364 1.00444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-1.31672563D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11240 -0.00277 -0.10071 -0.06346 0.05455 Iteration 1 RMS(Cart)= 0.00114737 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87769 0.00002 -0.00001 0.00003 0.00002 2.87772 R2 2.07946 0.00000 0.00008 0.00001 0.00009 2.07954 R3 2.90254 -0.00003 -0.00019 -0.00005 -0.00024 2.90230 R4 2.66448 0.00004 0.00019 -0.00003 0.00015 2.66464 R5 2.54433 -0.00000 -0.00008 0.00004 -0.00004 2.54428 R6 2.29538 -0.00001 0.00005 -0.00005 0.00000 2.29538 R7 1.84481 -0.00001 -0.00001 -0.00000 -0.00001 1.84480 R8 2.06663 -0.00001 -0.00000 -0.00003 -0.00003 2.06660 R9 2.06955 0.00000 -0.00001 0.00002 0.00001 2.06956 R10 2.06796 -0.00000 -0.00002 0.00001 -0.00001 2.06795 R11 1.84275 0.00000 0.00001 0.00001 0.00001 1.84276 A1 1.87183 0.00000 -0.00011 -0.00011 -0.00022 1.87161 A2 1.93829 -0.00001 0.00045 -0.00008 0.00037 1.93866 A3 1.90589 0.00002 -0.00008 0.00021 0.00013 1.90602 A4 1.90003 0.00000 0.00002 -0.00007 -0.00005 1.89999 A5 1.90744 -0.00002 -0.00005 -0.00003 -0.00008 1.90736 A6 1.93893 -0.00000 -0.00023 0.00008 -0.00016 1.93878 A7 1.97833 -0.00007 -0.00010 -0.00023 -0.00033 1.97800 A8 2.15083 0.00008 0.00013 0.00022 0.00035 2.15118 A9 2.15398 -0.00001 -0.00003 0.00001 -0.00002 2.15396 A10 1.86220 0.00001 0.00003 0.00006 0.00009 1.86229 A11 1.89845 0.00001 0.00013 -0.00003 0.00010 1.89855 A12 1.92513 0.00001 0.00002 0.00008 0.00010 1.92523 A13 1.94293 0.00000 -0.00000 -0.00001 -0.00001 1.94292 A14 1.88793 -0.00000 0.00001 0.00001 0.00002 1.88796 A15 1.90300 0.00000 0.00000 0.00007 0.00007 1.90307 A16 1.90544 -0.00002 -0.00016 -0.00012 -0.00028 1.90516 A17 1.85329 0.00002 0.00012 0.00006 0.00017 1.85346 D1 0.96095 0.00000 0.00218 0.00013 0.00230 0.96326 D2 -2.19097 0.00001 0.00279 -0.00011 0.00268 -2.18829 D3 -1.11311 0.00000 0.00197 0.00032 0.00229 -1.11083 D4 2.01815 0.00000 0.00257 0.00009 0.00266 2.02081 D5 3.02599 -0.00001 0.00202 0.00014 0.00215 3.02814 D6 -0.12594 -0.00000 0.00262 -0.00010 0.00253 -0.12341 D7 -3.10182 -0.00001 0.00021 -0.00047 -0.00026 -3.10208 D8 -1.03386 0.00000 0.00031 -0.00043 -0.00012 -1.03397 D9 1.08416 -0.00001 0.00012 -0.00053 -0.00041 1.08375 D10 1.12434 -0.00001 0.00007 -0.00024 -0.00018 1.12417 D11 -3.09088 -0.00000 0.00017 -0.00020 -0.00003 -3.09091 D12 -0.97286 -0.00002 -0.00002 -0.00031 -0.00033 -0.97319 D13 -0.97691 0.00001 0.00025 -0.00021 0.00005 -0.97686 D14 1.09105 0.00002 0.00036 -0.00017 0.00019 1.09125 D15 -3.07411 0.00001 0.00017 -0.00027 -0.00010 -3.07421 D16 0.13518 0.00000 -0.00347 0.00009 -0.00337 0.13181 D17 2.17780 0.00000 -0.00367 0.00006 -0.00361 2.17418 D18 -2.00852 -0.00001 -0.00382 0.00000 -0.00382 -2.01234 D19 3.12678 0.00001 0.00087 -0.00010 0.00078 3.12756 D20 -0.00446 0.00000 0.00026 0.00013 0.00040 -0.00407 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004145 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-6.452574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066092 -0.286941 -0.106107 2 6 0 0.238626 -0.357328 1.405272 3 8 0 0.250214 0.851739 1.997516 4 1 0 0.351490 0.693899 2.955560 5 8 0 0.344167 -1.402170 2.015659 6 1 0 0.862177 0.365673 -0.495116 7 6 0 -1.296465 0.315687 -0.478993 8 1 0 -1.397253 0.311230 -1.567929 9 1 0 -2.107241 -0.288619 -0.058467 10 1 0 -1.389515 1.343876 -0.116104 11 8 0 0.215443 -1.578982 -0.650724 12 1 0 0.269036 -2.189376 0.107868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522822 0.000000 3 O 2.399108 1.346377 0.000000 4 H 3.227585 1.876489 0.976226 0.000000 5 O 2.413079 1.214663 2.255939 2.297167 0.000000 6 H 1.100448 2.126740 2.612274 3.503670 3.114097 7 C 1.535828 2.521887 2.968614 3.828179 3.444706 8 H 2.153163 3.458756 3.964681 4.864821 4.337094 9 H 2.173856 2.765926 3.329426 4.011865 3.398734 10 H 2.185969 2.803485 2.719982 3.590082 3.884693 11 O 1.410065 2.391672 3.594828 4.264948 2.675337 12 H 1.925157 2.245124 3.580433 4.053323 2.065188 6 7 8 9 10 6 H 0.000000 7 C 2.159281 0.000000 8 H 2.501783 1.093599 0.000000 9 H 3.071841 1.095164 1.772675 0.000000 10 H 2.484080 1.094312 1.781632 1.784234 0.000000 11 O 2.055276 2.430048 2.648576 2.722254 3.377101 12 H 2.691409 3.011735 3.440617 3.047497 3.909582 11 12 11 O 0.000000 12 H 0.975149 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 0.688205 0.072281 0.407527 2 6 0 -0.775957 -0.114022 0.032682 3 8 0 -1.534473 0.967812 0.291564 4 1 0 -2.441843 0.749279 0.005310 5 8 0 -1.212459 -1.134359 -0.461062 6 1 0 0.718623 0.364782 1.467952 7 6 0 1.336445 1.182594 -0.432567 8 1 0 2.393519 1.256887 -0.162320 9 1 0 1.272700 0.939109 -1.498418 10 1 0 0.853965 2.148694 -0.255414 11 8 0 1.368690 -1.151623 0.242355 12 1 0 0.736817 -1.758513 -0.185823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1112376 3.2555845 2.2442513 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 249.4476794656 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-13362/416724/Gau-28352.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000059 -0.000070 0.000253 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=15654387. 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) = -343.605337254 A.U. after 8 cycles NFock= 8 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 -0.000006234 0.000016573 0.000010780 2 6 -0.000000835 -0.000066535 0.000001897 3 8 0.000004731 0.000032489 0.000017468 4 1 -0.000002040 -0.000000913 -0.000004660 5 8 -0.000000433 0.000028909 -0.000014857 6 1 0.000000705 -0.000000184 0.000000257 7 6 0.000006443 -0.000007958 -0.000003977 8 1 -0.000002632 0.000001650 -0.000001187 9 1 -0.000001964 -0.000002497 -0.000001151 10 1 0.000002464 -0.000002361 -0.000000525 11 8 0.000001985 -0.000010664 0.000001503 12 1 -0.000002189 0.000011491 -0.000005547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066535 RMS 0.000014692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033917 RMS 0.000007712 Search for a local minimum. Step number 20 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 14 13 15 16 17 18 19 20 DE= -5.50D-08 DEPred=-6.45D-08 R= 8.52D-01 Trust test= 8.52D-01 RLast= 8.76D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00407 0.00821 0.02201 0.03743 Eigenvalues --- 0.04748 0.05413 0.05858 0.06814 0.07824 Eigenvalues --- 0.14871 0.15328 0.15881 0.16143 0.17019 Eigenvalues --- 0.17716 0.22173 0.23999 0.25968 0.28277 Eigenvalues --- 0.32958 0.33865 0.34432 0.34588 0.34860 Eigenvalues --- 0.41119 0.52476 0.53542 0.54785 1.01096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-1.81871567D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84517 0.29243 -0.10420 -0.08232 0.06334 RFO-DIIS coefs: -0.01443 Iteration 1 RMS(Cart)= 0.00041716 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87772 -0.00000 -0.00003 0.00003 -0.00000 2.87771 R2 2.07954 0.00000 -0.00003 0.00000 -0.00003 2.07951 R3 2.90230 -0.00001 0.00001 -0.00002 -0.00001 2.90228 R4 2.66464 0.00000 0.00001 0.00003 0.00004 2.66468 R5 2.54428 0.00003 0.00001 0.00006 0.00007 2.54436 R6 2.29538 -0.00003 -0.00001 -0.00003 -0.00004 2.29534 R7 1.84480 -0.00000 -0.00001 0.00000 -0.00001 1.84479 R8 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 R9 2.06956 0.00000 0.00001 0.00000 0.00001 2.06957 R10 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 R11 1.84276 -0.00001 -0.00005 0.00002 -0.00003 1.84274 A1 1.87161 -0.00000 0.00012 -0.00005 0.00007 1.87168 A2 1.93866 0.00001 -0.00008 0.00007 -0.00001 1.93865 A3 1.90602 -0.00000 -0.00004 0.00001 -0.00003 1.90599 A4 1.89999 0.00000 0.00002 0.00003 0.00004 1.90003 A5 1.90736 0.00000 -0.00011 0.00001 -0.00010 1.90726 A6 1.93878 -0.00001 0.00009 -0.00007 0.00002 1.93880 A7 1.97800 -0.00000 -0.00005 0.00002 -0.00002 1.97797 A8 2.15118 0.00000 0.00002 0.00000 0.00003 2.15120 A9 2.15396 -0.00000 0.00002 -0.00002 -0.00000 2.15396 A10 1.86229 -0.00000 0.00001 -0.00001 -0.00000 1.86229 A11 1.89855 0.00001 0.00007 -0.00001 0.00005 1.89861 A12 1.92523 0.00000 -0.00001 0.00001 0.00000 1.92523 A13 1.94292 -0.00000 -0.00003 0.00001 -0.00002 1.94290 A14 1.88796 -0.00000 0.00001 -0.00001 0.00000 1.88796 A15 1.90307 -0.00000 0.00001 -0.00002 -0.00001 1.90306 A16 1.90516 0.00000 -0.00004 0.00002 -0.00002 1.90514 A17 1.85346 -0.00001 -0.00003 -0.00003 -0.00005 1.85341 D1 0.96326 -0.00000 -0.00077 0.00001 -0.00076 0.96249 D2 -2.18829 0.00000 -0.00081 0.00004 -0.00077 -2.18906 D3 -1.11083 -0.00001 -0.00082 -0.00003 -0.00086 -1.11168 D4 2.02081 -0.00000 -0.00086 -0.00000 -0.00087 2.01995 D5 3.02814 -0.00000 -0.00086 0.00000 -0.00086 3.02728 D6 -0.12341 0.00000 -0.00090 0.00003 -0.00087 -0.12427 D7 -3.10208 0.00000 -0.00001 -0.00003 -0.00004 -3.10212 D8 -1.03397 0.00000 0.00003 -0.00004 -0.00001 -1.03398 D9 1.08375 0.00000 -0.00005 -0.00000 -0.00005 1.08371 D10 1.12417 -0.00000 -0.00013 -0.00003 -0.00016 1.12401 D11 -3.09091 -0.00000 -0.00008 -0.00004 -0.00012 -3.09103 D12 -0.97319 -0.00000 -0.00016 0.00000 -0.00016 -0.97334 D13 -0.97686 -0.00000 -0.00005 -0.00002 -0.00008 -0.97694 D14 1.09125 0.00000 -0.00001 -0.00003 -0.00004 1.09120 D15 -3.07421 -0.00000 -0.00009 0.00001 -0.00008 -3.07429 D16 0.13181 0.00000 0.00124 0.00004 0.00128 0.13309 D17 2.17418 0.00000 0.00130 -0.00000 0.00129 2.17548 D18 -2.01234 -0.00000 0.00130 0.00000 0.00130 -2.01104 D19 3.12756 0.00000 -0.00007 -0.00001 -0.00007 3.12748 D20 -0.00407 -0.00000 -0.00003 -0.00004 -0.00007 -0.00413 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-8.610043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5358 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3464 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2147 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9762 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0952 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.2351 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0769 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.2069 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8613 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.2838 -DE/DX = 0.0 ! ! A6 A(7,1,11) 111.0837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.331 -DE/DX = 0.0 ! ! A8 A(1,2,5) 123.2534 -DE/DX = 0.0 ! ! A9 A(3,2,5) 123.413 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.7015 -DE/DX = 0.0 ! ! A11 A(1,7,8) 108.7792 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.3075 -DE/DX = 0.0 ! ! A13 A(1,7,10) 111.3212 -DE/DX = 0.0 ! ! A14 A(8,7,9) 108.1719 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.0378 -DE/DX = 0.0 ! ! A16 A(9,7,10) 109.1576 -DE/DX = 0.0 ! ! A17 A(1,11,12) 106.1955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.1905 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -125.3798 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -63.6456 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 115.7841 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 173.4996 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -7.0706 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -177.736 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -59.2422 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 62.0944 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) 64.4101 -DE/DX = 0.0 ! ! D11 D(6,1,7,9) -177.096 -DE/DX = 0.0 ! ! D12 D(6,1,7,10) -55.7594 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) -55.97 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) 62.5238 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) -176.1395 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 7.5519 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 124.5716 -DE/DX = 0.0 ! ! D18 D(7,1,11,12) -115.2988 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.1957 -DE/DX = 0.0 ! ! D20 D(5,2,3,4) -0.233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066092 -0.286941 -0.106107 2 6 0 0.238626 -0.357328 1.405272 3 8 0 0.250214 0.851739 1.997516 4 1 0 0.351490 0.693899 2.955560 5 8 0 0.344167 -1.402170 2.015659 6 1 0 0.862177 0.365673 -0.495116 7 6 0 -1.296465 0.315687 -0.478993 8 1 0 -1.397253 0.311230 -1.567929 9 1 0 -2.107241 -0.288619 -0.058467 10 1 0 -1.389515 1.343876 -0.116104 11 8 0 0.215443 -1.578982 -0.650724 12 1 0 0.269036 -2.189376 0.107868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522822 0.000000 3 O 2.399108 1.346377 0.000000 4 H 3.227585 1.876489 0.976226 0.000000 5 O 2.413079 1.214663 2.255939 2.297167 0.000000 6 H 1.100448 2.126740 2.612274 3.503670 3.114097 7 C 1.535828 2.521887 2.968614 3.828179 3.444706 8 H 2.153163 3.458756 3.964681 4.864821 4.337094 9 H 2.173856 2.765926 3.329426 4.011865 3.398734 10 H 2.185969 2.803485 2.719982 3.590082 3.884693 11 O 1.410065 2.391672 3.594828 4.264948 2.675337 12 H 1.925157 2.245124 3.580433 4.053323 2.065188 6 7 8 9 10 6 H 0.000000 7 C 2.159281 0.000000 8 H 2.501783 1.093599 0.000000 9 H 3.071841 1.095164 1.772675 0.000000 10 H 2.484080 1.094312 1.781632 1.784234 0.000000 11 O 2.055276 2.430048 2.648576 2.722254 3.377101 12 H 2.691409 3.011735 3.440617 3.047497 3.909582 11 12 11 O 0.000000 12 H 0.975149 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 0.688205 0.072281 0.407527 2 6 0 -0.775957 -0.114022 0.032682 3 8 0 -1.534473 0.967812 0.291564 4 1 0 -2.441843 0.749279 0.005310 5 8 0 -1.212459 -1.134359 -0.461062 6 1 0 0.718623 0.364782 1.467952 7 6 0 1.336445 1.182594 -0.432567 8 1 0 2.393519 1.256887 -0.162320 9 1 0 1.272700 0.939109 -1.498418 10 1 0 0.853965 2.148694 -0.255414 11 8 0 1.368690 -1.151623 0.242355 12 1 0 0.736817 -1.758513 -0.185823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1112376 3.2555845 2.2442513 ********************************************************************** 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 -- -19.21675 -19.16156 -19.14167 -10.33546 -10.25636 Alpha occ. eigenvalues -- -10.18694 -1.12652 -1.04261 -1.01477 -0.77415 Alpha occ. eigenvalues -- -0.67750 -0.60395 -0.54056 -0.50726 -0.48466 Alpha occ. eigenvalues -- -0.45633 -0.42961 -0.40944 -0.39735 -0.37913 Alpha occ. eigenvalues -- -0.34520 -0.33761 -0.29727 -0.27062 Alpha virt. eigenvalues -- -0.00675 0.05876 0.10457 0.12961 0.13987 Alpha virt. eigenvalues -- 0.16681 0.17087 0.21537 0.22327 0.24390 Alpha virt. eigenvalues -- 0.30918 0.38294 0.50232 0.52564 0.55073 Alpha virt. eigenvalues -- 0.57338 0.59446 0.64189 0.65956 0.70001 Alpha virt. eigenvalues -- 0.73104 0.76005 0.77814 0.80748 0.84826 Alpha virt. eigenvalues -- 0.87325 0.88822 0.90743 0.91841 0.95169 Alpha virt. eigenvalues -- 0.95701 0.99526 1.01342 1.05965 1.06761 Alpha virt. eigenvalues -- 1.11397 1.22175 1.24104 1.33853 1.34245 Alpha virt. eigenvalues -- 1.39875 1.51464 1.52743 1.61923 1.65319 Alpha virt. eigenvalues -- 1.71869 1.72706 1.77647 1.79079 1.79685 Alpha virt. eigenvalues -- 1.82755 1.86904 1.93608 1.94755 2.02099 Alpha virt. eigenvalues -- 2.05225 2.10256 2.17162 2.20124 2.27904 Alpha virt. eigenvalues -- 2.33590 2.37353 2.46978 2.49113 2.50551 Alpha virt. eigenvalues -- 2.59521 2.65923 2.73064 2.77964 2.89444 Alpha virt. eigenvalues -- 2.98639 3.09539 3.74230 3.90851 4.07355 Alpha virt. eigenvalues -- 4.23932 4.29773 4.57209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868787 0.318368 -0.085583 0.009106 -0.074992 0.367566 2 C 0.318368 4.441466 0.254051 -0.003341 0.556446 -0.042669 3 O -0.085583 0.254051 8.242332 0.216132 -0.082496 0.002589 4 H 0.009106 -0.003341 0.216132 0.351678 0.010086 -0.000503 5 O -0.074992 0.556446 -0.082496 0.010086 8.041965 0.001507 6 H 0.367566 -0.042669 0.002589 -0.000503 0.001507 0.610260 7 C 0.334699 -0.031978 0.003791 -0.000407 -0.001474 -0.061930 8 H -0.027241 0.004195 -0.000001 0.000015 -0.000065 -0.005609 9 H -0.029924 -0.005412 -0.000073 -0.000091 0.001026 0.005873 10 H -0.021661 -0.003427 0.003752 -0.000035 0.000109 0.002909 11 O 0.295210 -0.028797 0.001235 -0.000095 -0.015233 -0.044937 12 H -0.048343 -0.008575 0.001184 -0.000145 0.036971 0.006286 7 8 9 10 11 12 1 C 0.334699 -0.027241 -0.029924 -0.021661 0.295210 -0.048343 2 C -0.031978 0.004195 -0.005412 -0.003427 -0.028797 -0.008575 3 O 0.003791 -0.000001 -0.000073 0.003752 0.001235 0.001184 4 H -0.000407 0.000015 -0.000091 -0.000035 -0.000095 -0.000145 5 O -0.001474 -0.000065 0.001026 0.000109 -0.015233 0.036971 6 H -0.061930 -0.005609 0.005873 0.002909 -0.044937 0.006286 7 C 5.181818 0.376710 0.363120 0.342499 -0.059731 0.004186 8 H 0.376710 0.536246 -0.028655 -0.026603 -0.000187 -0.000435 9 H 0.363120 -0.028655 0.559607 -0.024471 0.002453 0.001016 10 H 0.342499 -0.026603 -0.024471 0.565359 0.003599 -0.000228 11 O -0.059731 -0.000187 0.002453 0.003599 8.245174 0.235021 12 H 0.004186 -0.000435 0.001016 -0.000228 0.235021 0.362582 Mulliken charges: 1 1 C 0.094007 2 C 0.549675 3 O -0.556915 4 H 0.417601 5 O -0.473849 6 H 0.158657 7 C -0.451302 8 H 0.171631 9 H 0.155530 10 H 0.158197 11 O -0.633711 12 H 0.410480 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252664 2 C 0.549675 3 O -0.139314 5 O -0.473849 7 C 0.034056 11 O -0.223231 Electronic spatial extent (au): = 560.8273 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5111 Y= 1.7903 Z= -0.0572 Tot= 2.3435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3573 YY= -37.0267 ZZ= -34.9373 XY= -0.1775 XZ= -0.8864 YZ= -0.3748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7498 YY= -1.9196 ZZ= 0.1698 XY= -0.1775 XZ= -0.8864 YZ= -0.3748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.9940 YYY= -8.3576 ZZZ= 0.4502 XYY= 0.7844 XXY= 11.2364 XXZ= -0.5317 XZZ= -1.2640 YZZ= -1.0428 YYZ= -1.3133 XYZ= 4.4682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.7588 YYYY= -223.1126 ZZZZ= -69.1837 XXXY= -15.9497 XXXZ= 1.6112 YYYX= -12.4890 YYYZ= 4.3671 ZZZX= 1.4743 ZZZY= 2.4153 XXYY= -105.9822 XXZZ= -73.7838 YYZZ= -53.2336 XXYZ= -0.4954 YYXZ= -2.2877 ZZXY= -2.0649 N-N= 2.494476794656D+02 E-N=-1.304204804047D+03 KE= 3.406194584131D+02 B after Tr= 0.294097 0.114227 0.098901 Rot= 0.989726 0.060776 0.063678 0.112671 Ang= 16.44 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,3,A3,4,D2,0 H,1,B5,2,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 O,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 Variables: B1=1.5228225 B2=1.34637668 B3=0.97622637 B4=1.21466267 B5=1.10044761 B6=1.53582839 B7=1.09359904 B8=1.09516449 B9=1.09431187 B10=1.41006482 B11=0.97514924 A1=113.33095049 A2=106.7015221 A3=123.41304245 A4=107.23513384 A5=111.07687615 A6=108.77915324 A7=110.30753735 A8=111.32116082 A9=109.206877 A10=106.19552085 D1=179.19570807 D2=-0.23297035 D3=55.19050268 D4=-63.64561395 D5=-177.73601796 D6=-59.2422013 D7=62.09444175 D8=173.49964339 D9=7.55192951 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H6O3\JZHOU\24-Sep-2019\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H6O3\\0,1\C,0.06609232 2,-0.2869411378,-0.1061067033\C,0.2386263899,-0.3573284226,1.405272130 4\O,0.2502143398,0.8517386271,1.9975159582\H,0.3514896743,0.6938994888 ,2.9555598228\O,0.3441666292,-1.4021704495,2.0156587186\H,0.862177211, 0.3656729997,-0.4951164481\C,-1.2964653274,0.3156874191,-0.4789931534\ H,-1.3972533111,0.3112300265,-1.5679287718\H,-2.1072410009,-0.28861886 99,-0.0584673151\H,-1.3895153987,1.343876061,-0.1161043836\O,0.2154434 273,-1.5789817922,-0.6507239844\H,0.26903593,-2.1893763286,0.107868392 5\\Version=ES64L-G16RevC.01\State=1-A\HF=-343.6053373\RMSD=4.657e-09\R MSF=1.469e-05\Dipole=-0.1294528,0.7333456,0.5436197\Quadrupole=0.47087 99,-1.2148535,0.7439737,0.6334561,0.6969974,0.6239024\PG=C01 [X(C3H6O3 )]\\@ The archive entry for this job was punched. THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 17 minutes 11.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 41.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:26:28 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-13362/416724/Gau-28352.chk" ------ C3H6O3 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.066092322,-0.2869411378,-0.1061067033 C,0,0.2386263899,-0.3573284226,1.4052721304 O,0,0.2502143398,0.8517386271,1.9975159582 H,0,0.3514896743,0.6938994888,2.9555598228 O,0,0.3441666292,-1.4021704495,2.0156587186 H,0,0.862177211,0.3656729997,-0.4951164481 C,0,-1.2964653274,0.3156874191,-0.4789931534 H,0,-1.3972533111,0.3112300265,-1.5679287718 H,0,-2.1072410009,-0.2886188699,-0.0584673151 H,0,-1.3895153987,1.343876061,-0.1161043836 O,0,0.2154434273,-1.5789817922,-0.6507239844 H,0,0.26903593,-2.1893763286,0.1078683925 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1004 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5358 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3464 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2147 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9762 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0943 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9751 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.2351 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.0769 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.2069 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.8613 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 109.2838 calculate D2E/DX2 analytically ! ! A6 A(7,1,11) 111.0837 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.331 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 123.2534 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 123.413 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.7015 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 108.7792 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 110.3075 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 111.3212 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 108.1719 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 109.0378 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 109.1576 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 106.1955 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 55.1905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -125.3798 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -63.6456 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 115.7841 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 173.4996 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) -7.0706 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -177.736 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -59.2422 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 62.0944 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,8) 64.4101 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,9) -177.096 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,10) -55.7594 calculate D2E/DX2 analytically ! ! D13 D(11,1,7,8) -55.97 calculate D2E/DX2 analytically ! ! D14 D(11,1,7,9) 62.5238 calculate D2E/DX2 analytically ! ! D15 D(11,1,7,10) -176.1395 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,12) 7.5519 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 124.5716 calculate D2E/DX2 analytically ! ! D18 D(7,1,11,12) -115.2988 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 179.1957 calculate D2E/DX2 analytically ! ! D20 D(5,2,3,4) -0.233 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 0.066092 -0.286941 -0.106107 2 6 0 0.238626 -0.357328 1.405272 3 8 0 0.250214 0.851739 1.997516 4 1 0 0.351490 0.693899 2.955560 5 8 0 0.344167 -1.402170 2.015659 6 1 0 0.862177 0.365673 -0.495116 7 6 0 -1.296465 0.315687 -0.478993 8 1 0 -1.397253 0.311230 -1.567929 9 1 0 -2.107241 -0.288619 -0.058467 10 1 0 -1.389515 1.343876 -0.116104 11 8 0 0.215443 -1.578982 -0.650724 12 1 0 0.269036 -2.189376 0.107868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522822 0.000000 3 O 2.399108 1.346377 0.000000 4 H 3.227585 1.876489 0.976226 0.000000 5 O 2.413079 1.214663 2.255939 2.297167 0.000000 6 H 1.100448 2.126740 2.612274 3.503670 3.114097 7 C 1.535828 2.521887 2.968614 3.828179 3.444706 8 H 2.153163 3.458756 3.964681 4.864821 4.337094 9 H 2.173856 2.765926 3.329426 4.011865 3.398734 10 H 2.185969 2.803485 2.719982 3.590082 3.884693 11 O 1.410065 2.391672 3.594828 4.264948 2.675337 12 H 1.925157 2.245124 3.580433 4.053323 2.065188 6 7 8 9 10 6 H 0.000000 7 C 2.159281 0.000000 8 H 2.501783 1.093599 0.000000 9 H 3.071841 1.095164 1.772675 0.000000 10 H 2.484080 1.094312 1.781632 1.784234 0.000000 11 O 2.055276 2.430048 2.648576 2.722254 3.377101 12 H 2.691409 3.011735 3.440617 3.047497 3.909582 11 12 11 O 0.000000 12 H 0.975149 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 0.688205 0.072281 0.407527 2 6 0 -0.775957 -0.114022 0.032682 3 8 0 -1.534473 0.967812 0.291564 4 1 0 -2.441843 0.749279 0.005310 5 8 0 -1.212459 -1.134359 -0.461062 6 1 0 0.718623 0.364782 1.467952 7 6 0 1.336445 1.182594 -0.432567 8 1 0 2.393519 1.256887 -0.162320 9 1 0 1.272700 0.939109 -1.498418 10 1 0 0.853965 2.148694 -0.255414 11 8 0 1.368690 -1.151623 0.242355 12 1 0 0.736817 -1.758513 -0.185823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1112376 3.2555845 2.2442513 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 249.4476794656 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-13362/416724/Gau-28352.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=15654387. 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) = -343.605337254 A.U. after 1 cycles NFock= 1 Conv=0.16D-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=15659379. 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= 7.41D+00 7.42D-01. 36 vectors produced by pass 2 Test12= 4.80D-15 2.56D-09 XBig12= 6.85D-02 5.88D-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 7.62D-05. 19 vectors produced by pass 5 Test12= 4.80D-15 2.56D-09 XBig12= 1.41D-10 2.03D-06. 3 vectors produced by pass 6 Test12= 4.80D-15 2.56D-09 XBig12= 8.18D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 202 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 -- -19.21675 -19.16156 -19.14167 -10.33546 -10.25636 Alpha occ. eigenvalues -- -10.18694 -1.12652 -1.04261 -1.01477 -0.77415 Alpha occ. eigenvalues -- -0.67750 -0.60395 -0.54056 -0.50726 -0.48466 Alpha occ. eigenvalues -- -0.45633 -0.42961 -0.40944 -0.39735 -0.37913 Alpha occ. eigenvalues -- -0.34520 -0.33761 -0.29727 -0.27062 Alpha virt. eigenvalues -- -0.00675 0.05876 0.10457 0.12961 0.13987 Alpha virt. eigenvalues -- 0.16681 0.17087 0.21537 0.22327 0.24390 Alpha virt. eigenvalues -- 0.30918 0.38294 0.50232 0.52564 0.55073 Alpha virt. eigenvalues -- 0.57338 0.59446 0.64189 0.65956 0.70001 Alpha virt. eigenvalues -- 0.73104 0.76005 0.77814 0.80748 0.84826 Alpha virt. eigenvalues -- 0.87325 0.88822 0.90743 0.91841 0.95169 Alpha virt. eigenvalues -- 0.95701 0.99526 1.01342 1.05965 1.06761 Alpha virt. eigenvalues -- 1.11397 1.22175 1.24104 1.33853 1.34245 Alpha virt. eigenvalues -- 1.39875 1.51464 1.52742 1.61923 1.65319 Alpha virt. eigenvalues -- 1.71869 1.72706 1.77647 1.79079 1.79685 Alpha virt. eigenvalues -- 1.82755 1.86904 1.93608 1.94755 2.02099 Alpha virt. eigenvalues -- 2.05225 2.10256 2.17162 2.20124 2.27904 Alpha virt. eigenvalues -- 2.33590 2.37353 2.46978 2.49113 2.50551 Alpha virt. eigenvalues -- 2.59521 2.65923 2.73064 2.77964 2.89444 Alpha virt. eigenvalues -- 2.98639 3.09539 3.74230 3.90851 4.07355 Alpha virt. eigenvalues -- 4.23932 4.29773 4.57209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868787 0.318368 -0.085583 0.009106 -0.074992 0.367566 2 C 0.318368 4.441466 0.254051 -0.003341 0.556446 -0.042669 3 O -0.085583 0.254051 8.242332 0.216132 -0.082496 0.002589 4 H 0.009106 -0.003341 0.216132 0.351678 0.010086 -0.000503 5 O -0.074992 0.556446 -0.082496 0.010086 8.041964 0.001507 6 H 0.367566 -0.042669 0.002589 -0.000503 0.001507 0.610260 7 C 0.334699 -0.031978 0.003791 -0.000407 -0.001474 -0.061930 8 H -0.027241 0.004195 -0.000001 0.000015 -0.000065 -0.005609 9 H -0.029924 -0.005412 -0.000073 -0.000091 0.001026 0.005873 10 H -0.021661 -0.003427 0.003752 -0.000035 0.000109 0.002909 11 O 0.295210 -0.028797 0.001235 -0.000095 -0.015233 -0.044937 12 H -0.048343 -0.008575 0.001184 -0.000145 0.036971 0.006286 7 8 9 10 11 12 1 C 0.334699 -0.027241 -0.029924 -0.021661 0.295210 -0.048343 2 C -0.031978 0.004195 -0.005412 -0.003427 -0.028797 -0.008575 3 O 0.003791 -0.000001 -0.000073 0.003752 0.001235 0.001184 4 H -0.000407 0.000015 -0.000091 -0.000035 -0.000095 -0.000145 5 O -0.001474 -0.000065 0.001026 0.000109 -0.015233 0.036971 6 H -0.061930 -0.005609 0.005873 0.002909 -0.044937 0.006286 7 C 5.181818 0.376710 0.363120 0.342499 -0.059731 0.004186 8 H 0.376710 0.536246 -0.028655 -0.026603 -0.000187 -0.000435 9 H 0.363120 -0.028655 0.559607 -0.024471 0.002453 0.001016 10 H 0.342499 -0.026603 -0.024471 0.565359 0.003599 -0.000228 11 O -0.059731 -0.000187 0.002453 0.003599 8.245174 0.235021 12 H 0.004186 -0.000435 0.001016 -0.000228 0.235021 0.362582 Mulliken charges: 1 1 C 0.094007 2 C 0.549674 3 O -0.556915 4 H 0.417601 5 O -0.473849 6 H 0.158657 7 C -0.451302 8 H 0.171631 9 H 0.155530 10 H 0.158197 11 O -0.633711 12 H 0.410480 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252664 2 C 0.549674 3 O -0.139314 5 O -0.473849 7 C 0.034056 11 O -0.223231 APT charges: 1 1 C 0.397785 2 C 1.002831 3 O -0.661433 4 H 0.289280 5 O -0.705631 6 H -0.051873 7 C 0.040334 8 H -0.004998 9 H -0.011728 10 H -0.003441 11 O -0.599554 12 H 0.308429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.345913 2 C 1.002831 3 O -0.372154 5 O -0.705631 7 C 0.020166 11 O -0.291125 Electronic spatial extent (au): = 560.8273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5111 Y= 1.7903 Z= -0.0572 Tot= 2.3435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3573 YY= -37.0267 ZZ= -34.9373 XY= -0.1775 XZ= -0.8864 YZ= -0.3748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7498 YY= -1.9196 ZZ= 0.1698 XY= -0.1775 XZ= -0.8864 YZ= -0.3748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.9940 YYY= -8.3577 ZZZ= 0.4502 XYY= 0.7844 XXY= 11.2364 XXZ= -0.5317 XZZ= -1.2640 YZZ= -1.0428 YYZ= -1.3133 XYZ= 4.4682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.7588 YYYY= -223.1126 ZZZZ= -69.1837 XXXY= -15.9497 XXXZ= 1.6112 YYYX= -12.4890 YYYZ= 4.3671 ZZZX= 1.4743 ZZZY= 2.4153 XXYY= -105.9822 XXZZ= -73.7838 YYZZ= -53.2336 XXYZ= -0.4954 YYXZ= -2.2877 ZZXY= -2.0649 N-N= 2.494476794656D+02 E-N=-1.304204803471D+03 KE= 3.406194579937D+02 Exact polarizability: 45.031 0.261 44.018 1.299 3.501 31.727 Approx polarizability: 57.783 -0.020 67.176 3.460 9.662 45.706 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1403 -0.6081 -0.0013 -0.0011 -0.0010 4.8512 Low frequencies --- 41.5652 232.8237 246.5372 Diagonal vibrational polarizability: 26.2716055 15.7795811 75.6939561 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 -- 41.5649 232.8236 246.5372 Red. masses -- 6.0640 1.6565 1.5540 Frc consts -- 0.0062 0.0529 0.0557 IR Inten -- 4.3069 2.1955 1.2374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.00 -0.01 0.04 -0.06 0.00 0.05 -0.01 2 6 -0.01 -0.03 -0.00 -0.02 0.02 -0.04 -0.01 0.03 -0.00 3 8 0.06 0.09 -0.28 -0.08 -0.04 0.05 -0.11 -0.05 0.01 4 1 0.04 0.05 -0.17 -0.10 -0.13 0.15 -0.09 -0.14 0.02 5 8 -0.09 -0.14 0.30 -0.01 -0.02 0.04 0.06 -0.02 0.02 6 1 -0.05 -0.24 0.06 -0.07 0.05 -0.06 0.01 0.06 -0.01 7 6 0.02 0.11 0.25 0.17 -0.01 0.01 0.12 -0.01 -0.01 8 1 0.01 0.05 0.29 0.04 0.20 0.44 0.23 -0.47 -0.28 9 1 0.04 0.34 0.20 0.65 -0.24 0.04 -0.26 0.24 -0.04 10 1 0.02 0.08 0.44 -0.04 -0.04 -0.37 0.53 0.13 0.33 11 8 0.04 0.01 -0.27 -0.03 0.03 -0.04 -0.06 0.02 -0.02 12 1 -0.17 -0.14 0.24 -0.11 -0.02 0.13 -0.14 0.01 0.12 4 5 6 A A A Frequencies -- 316.8693 334.4648 404.3933 Red. masses -- 2.7187 1.5159 2.8228 Frc consts -- 0.1608 0.0999 0.2720 IR Inten -- 22.0944 64.0819 13.3726 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 6 0.05 0.06 0.11 0.02 0.03 0.04 -0.07 0.01 0.11 3 8 -0.07 0.01 -0.06 -0.02 0.01 0.00 -0.13 0.03 -0.05 4 1 -0.00 -0.09 -0.19 0.02 0.01 -0.11 -0.05 -0.01 -0.28 5 8 0.20 0.02 0.06 0.09 0.04 -0.04 -0.05 0.06 -0.01 6 1 0.23 -0.07 0.07 0.02 0.00 0.09 0.08 -0.12 0.14 7 6 -0.04 0.02 -0.01 -0.06 -0.07 -0.01 0.03 -0.17 0.02 8 1 -0.06 0.24 0.03 -0.06 0.03 -0.04 0.05 -0.31 -0.01 9 1 0.05 -0.13 0.01 -0.07 -0.23 0.03 0.00 -0.42 0.07 10 1 -0.22 -0.04 -0.17 -0.12 -0.07 -0.12 0.18 -0.06 -0.21 11 8 -0.17 -0.10 -0.05 -0.00 0.02 -0.09 0.18 0.10 -0.08 12 1 -0.11 0.29 -0.72 -0.36 -0.25 0.80 0.39 0.15 -0.46 7 8 9 A A A Frequencies -- 498.6823 597.7980 648.7149 Red. masses -- 3.8587 1.6606 2.3875 Frc consts -- 0.5654 0.3496 0.5920 IR Inten -- 15.1569 49.7560 46.4766 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 6 -0.02 -0.10 -0.01 0.01 0.08 -0.11 -0.09 0.04 -0.02 3 8 0.22 0.02 0.05 -0.02 0.08 -0.02 -0.07 0.12 0.10 4 1 0.12 0.41 0.09 -0.22 -0.24 0.86 0.03 0.59 -0.58 5 8 0.08 -0.15 -0.03 0.09 -0.01 0.03 0.14 -0.07 0.03 6 1 -0.26 0.06 0.08 -0.16 -0.09 -0.01 -0.08 -0.02 -0.15 7 6 -0.01 -0.09 0.02 -0.06 -0.08 0.04 -0.02 -0.02 0.00 8 1 -0.01 -0.36 0.08 -0.05 -0.08 0.00 -0.06 -0.08 0.17 9 1 0.03 -0.31 0.07 -0.10 -0.08 0.04 0.13 0.19 -0.06 10 1 0.25 0.09 -0.22 -0.06 -0.08 0.04 -0.03 -0.05 0.14 11 8 -0.15 0.19 -0.07 0.04 -0.01 0.01 0.06 -0.04 0.02 12 1 -0.06 0.27 -0.30 0.13 -0.03 -0.09 0.17 -0.16 0.03 10 11 12 A A A Frequencies -- 745.9629 809.1152 940.2989 Red. masses -- 3.3107 2.4932 2.0715 Frc consts -- 1.0854 0.9617 1.0791 IR Inten -- 62.8012 28.1050 0.9601 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 6 -0.18 -0.15 0.26 0.07 -0.01 0.18 0.03 0.02 0.01 3 8 -0.01 0.13 -0.08 0.05 -0.06 -0.06 0.02 -0.02 -0.00 4 1 -0.25 0.13 0.69 0.12 -0.41 -0.00 0.06 -0.15 -0.05 5 8 0.04 -0.08 -0.13 0.03 0.13 0.01 0.02 0.04 0.03 6 1 0.32 0.08 -0.02 0.04 0.18 -0.23 -0.29 -0.23 0.09 7 6 0.07 0.10 -0.06 -0.08 -0.08 -0.00 -0.02 0.18 -0.05 8 1 0.04 0.03 0.08 -0.18 -0.33 0.46 0.00 -0.26 -0.01 9 1 0.19 0.18 -0.09 0.29 0.28 -0.10 0.08 -0.20 0.03 10 1 0.12 0.12 -0.03 0.04 -0.07 0.23 0.40 0.46 -0.47 11 8 0.02 -0.04 -0.00 -0.02 0.06 0.01 0.05 -0.12 -0.01 12 1 -0.05 -0.07 0.15 0.11 -0.10 0.05 0.09 -0.17 0.01 13 14 15 A A A Frequencies -- 1060.7335 1115.5169 1162.6859 Red. masses -- 1.7728 2.6013 2.8297 Frc consts -- 1.1752 1.9072 2.2538 IR Inten -- 49.6589 28.9983 247.0326 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 6 -0.01 -0.01 0.08 0.03 0.03 -0.09 0.12 -0.07 -0.02 3 8 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.07 0.15 0.04 4 1 0.04 -0.12 -0.03 0.01 -0.07 0.00 0.12 -0.43 -0.15 5 8 0.02 0.03 0.00 -0.01 -0.01 0.02 -0.03 -0.07 -0.03 6 1 -0.37 -0.32 0.02 0.15 -0.01 0.18 0.28 -0.32 -0.03 7 6 0.14 0.02 -0.00 0.02 0.01 -0.19 -0.08 0.07 0.05 8 1 0.21 0.46 -0.42 -0.09 0.03 0.28 -0.04 -0.36 0.03 9 1 -0.26 -0.04 0.03 0.39 0.60 -0.34 0.06 -0.31 0.12 10 1 -0.24 -0.16 -0.02 0.03 -0.05 0.26 0.23 0.26 -0.26 11 8 -0.05 0.09 0.01 -0.03 0.08 -0.02 -0.09 0.11 0.04 12 1 0.22 -0.19 0.02 0.08 -0.02 -0.03 0.09 -0.09 0.09 16 17 18 A A A Frequencies -- 1204.4462 1291.6386 1367.9306 Red. masses -- 1.9030 1.3004 1.7900 Frc consts -- 1.6265 1.2782 1.9735 IR Inten -- 55.1357 29.0827 99.3988 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 6 -0.11 0.08 -0.03 -0.01 0.02 -0.04 0.18 -0.12 0.00 3 8 0.03 -0.14 -0.04 0.02 0.02 0.02 -0.07 0.00 -0.02 4 1 -0.20 0.59 0.19 0.11 -0.29 -0.08 -0.24 0.57 0.17 5 8 0.03 0.06 0.03 -0.01 -0.03 -0.01 -0.01 0.04 0.01 6 1 0.54 -0.32 -0.00 0.73 0.09 -0.02 -0.15 -0.13 0.08 7 6 -0.03 0.03 0.03 0.04 -0.01 0.03 0.01 0.01 -0.04 8 1 -0.00 -0.11 -0.03 0.04 0.10 -0.04 -0.04 -0.11 0.16 9 1 0.04 -0.12 0.05 -0.13 -0.03 0.04 -0.05 -0.07 -0.01 10 1 0.11 0.13 -0.14 -0.09 -0.06 -0.02 -0.10 -0.08 0.14 11 8 -0.03 0.06 0.03 -0.02 -0.02 -0.01 -0.05 -0.01 -0.02 12 1 0.13 -0.12 0.07 0.36 -0.39 0.01 0.42 -0.46 -0.01 19 20 21 A A A Frequencies -- 1374.9900 1429.2680 1471.6487 Red. masses -- 1.2686 1.2518 1.5049 Frc consts -- 1.4131 1.5067 1.9202 IR Inten -- 13.2515 9.2722 18.9055 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 6 0.04 -0.01 -0.01 0.02 -0.02 0.00 0.13 -0.06 -0.01 3 8 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.04 0.01 -0.00 4 1 -0.08 0.17 0.06 -0.02 0.05 0.01 -0.10 0.21 0.06 5 8 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.02 0.01 0.00 6 1 0.02 0.89 -0.25 -0.06 0.03 0.00 0.39 -0.23 -0.01 7 6 0.01 0.04 0.05 -0.07 -0.10 0.07 0.04 -0.02 0.03 8 1 0.07 -0.03 -0.15 0.01 0.44 -0.31 0.05 -0.04 -0.02 9 1 -0.05 -0.13 0.09 0.24 0.46 -0.09 -0.19 0.30 -0.04 10 1 -0.02 0.05 -0.12 0.43 0.23 -0.35 -0.16 -0.05 -0.35 11 8 -0.00 0.00 -0.02 -0.02 -0.00 -0.01 0.05 0.01 0.02 12 1 0.03 -0.01 -0.06 0.13 -0.15 0.00 -0.44 0.46 0.04 22 23 24 A A A Frequencies -- 1523.1112 1528.9210 1829.8789 Red. masses -- 1.0837 1.0906 9.8048 Frc consts -- 1.4813 1.5020 19.3435 IR Inten -- 10.0474 1.4969 260.2197 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 6 0.03 -0.01 -0.00 0.03 -0.02 -0.00 0.29 0.59 0.30 3 8 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.07 -0.03 4 1 -0.02 0.06 0.02 -0.02 0.04 0.01 -0.15 0.42 0.13 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.17 -0.37 -0.18 6 1 0.13 -0.00 -0.04 0.13 -0.08 0.01 -0.15 -0.03 0.01 7 6 -0.00 -0.02 -0.04 -0.04 0.02 0.01 -0.01 -0.01 0.00 8 1 -0.12 0.54 0.27 0.12 -0.01 -0.55 -0.01 0.01 -0.04 9 1 -0.20 -0.36 0.07 0.63 -0.26 0.02 0.04 0.04 -0.01 10 1 0.49 0.16 0.36 -0.04 -0.07 0.41 -0.01 -0.00 -0.00 11 8 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 12 1 -0.11 0.13 0.00 -0.10 0.11 0.00 0.11 -0.14 -0.02 25 26 27 A A A Frequencies -- 3021.5582 3063.2914 3138.5163 Red. masses -- 1.0835 1.0344 1.1032 Frc consts -- 5.8281 5.7189 6.4028 IR Inten -- 27.7108 14.1375 22.4636 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 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.25 0.96 0.00 0.01 0.03 0.00 0.02 0.08 7 6 0.00 0.00 0.01 0.02 0.03 -0.03 -0.02 -0.05 -0.07 8 1 -0.02 0.00 -0.00 -0.49 -0.03 -0.14 0.39 0.01 0.09 9 1 -0.01 -0.02 -0.08 0.04 0.15 0.63 0.05 0.17 0.73 10 1 0.02 -0.02 -0.01 0.25 -0.49 -0.10 -0.24 0.46 0.07 11 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 3148.6080 3661.1372 3679.8418 Red. masses -- 1.1038 1.0651 1.0641 Frc consts -- 6.4476 8.4118 8.4899 IR Inten -- 15.5145 72.4408 52.3376 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.02 4 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.94 0.20 0.28 5 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 7 6 -0.08 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.73 0.06 0.20 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.28 -0.57 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.04 -0.04 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.62 0.65 0.44 -0.02 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 90.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 353.092801 554.352442 804.161821 X 0.998239 0.057809 -0.013329 Y -0.058059 0.998128 -0.019250 Z 0.012191 0.019990 0.999726 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24530 0.15624 0.10771 Rotational constants (GHZ): 5.11124 3.25558 2.24425 Zero-point vibrational energy 250563.5 (Joules/Mol) 59.88612 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.80 334.98 354.71 455.90 481.22 (Kelvin) 581.83 717.49 860.10 933.36 1073.27 1164.14 1352.88 1526.16 1604.98 1672.85 1732.93 1858.38 1968.15 1978.30 2056.40 2117.37 2191.42 2199.78 2632.79 4347.35 4407.39 4515.62 4530.14 5267.56 5294.47 Zero-point correction= 0.095435 (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= -343.502310 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 26.556 Vibrational 62.281 17.034 14.712 Vibration 1 0.594 1.981 5.183 Vibration 2 0.654 1.791 1.857 Vibration 3 0.661 1.769 1.755 Vibration 4 0.704 1.641 1.326 Vibration 5 0.716 1.607 1.238 Vibration 6 0.770 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 0.174336D-29 -29.758612 -68.521736 Total V=0 0.137473D+15 14.138218 32.554450 Vib (Bot) 0.365583D-42 -42.437014 -97.714835 Vib (Bot) 1 0.497722D+01 0.696987 1.604872 Vib (Bot) 2 0.844904D+00 -0.073193 -0.168532 Vib (Bot) 3 0.792943D+00 -0.100758 -0.232005 Vib (Bot) 4 0.594354D+00 -0.225955 -0.520280 Vib (Bot) 5 0.557101D+00 -0.254066 -0.585009 Vib (Bot) 6 0.439327D+00 -0.357212 -0.822510 Vib (Bot) 7 0.329959D+00 -0.481539 -1.108785 Vib (Bot) 8 0.250348D+00 -0.601456 -1.384903 Vib (V=0) 0.288281D+02 1.459816 3.361352 Vib (V=0) 1 0.550228D+01 0.740542 1.705162 Vib (V=0) 2 0.148177D+01 0.170779 0.393234 Vib (V=0) 3 0.143742D+01 0.157584 0.362850 Vib (V=0) 4 0.127670D+01 0.106088 0.244276 Vib (V=0) 5 0.124857D+01 0.096414 0.222001 Vib (V=0) 6 0.116559D+01 0.066545 0.153226 Vib (V=0) 7 0.109906D+01 0.041022 0.094456 Vib (V=0) 8 0.105917D+01 0.024967 0.057488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335774D+08 7.526047 17.329364 Rotational 0.142022D+06 5.152355 11.863735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006233 0.000016591 0.000010747 2 6 -0.000000836 -0.000066482 0.000001886 3 8 0.000004730 0.000032495 0.000017463 4 1 -0.000002040 -0.000000919 -0.000004658 5 8 -0.000000428 0.000028857 -0.000014826 6 1 0.000000694 -0.000000195 0.000000268 7 6 0.000006458 -0.000007952 -0.000003994 8 1 -0.000002632 0.000001649 -0.000001175 9 1 -0.000001974 -0.000002504 -0.000001144 10 1 0.000002463 -0.000002364 -0.000000523 11 8 0.000001988 -0.000010658 0.000001493 12 1 -0.000002190 0.000011484 -0.000005537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066482 RMS 0.000014681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033915 RMS 0.000007706 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 0.00856 0.02157 0.04189 Eigenvalues --- 0.04634 0.04703 0.05256 0.05938 0.07211 Eigenvalues --- 0.12688 0.13122 0.14810 0.15421 0.18248 Eigenvalues --- 0.18556 0.20175 0.21689 0.25029 0.28572 Eigenvalues --- 0.32160 0.34125 0.34440 0.35035 0.35610 Eigenvalues --- 0.41227 0.42879 0.48867 0.49424 0.87371 Angle between quadratic step and forces= 85.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068246 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87772 -0.00000 0.00000 -0.00001 -0.00001 2.87771 R2 2.07954 0.00000 0.00000 -0.00006 -0.00006 2.07949 R3 2.90230 -0.00001 0.00000 0.00001 0.00001 2.90231 R4 2.66464 0.00000 0.00000 0.00004 0.00004 2.66467 R5 2.54428 0.00003 0.00000 0.00010 0.00010 2.54439 R6 2.29538 -0.00003 0.00000 -0.00006 -0.00006 2.29532 R7 1.84480 -0.00000 0.00000 -0.00001 -0.00001 1.84479 R8 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 R9 2.06956 0.00000 0.00000 0.00001 0.00001 2.06957 R10 2.06795 -0.00000 0.00000 0.00001 0.00001 2.06796 R11 1.84276 -0.00001 0.00000 -0.00003 -0.00003 1.84274 A1 1.87161 -0.00000 0.00000 0.00014 0.00014 1.87174 A2 1.93866 0.00001 0.00000 -0.00010 -0.00010 1.93856 A3 1.90602 -0.00000 0.00000 -0.00002 -0.00002 1.90600 A4 1.89999 0.00000 0.00000 0.00005 0.00005 1.90004 A5 1.90736 0.00000 0.00000 -0.00016 -0.00016 1.90720 A6 1.93878 -0.00001 0.00000 0.00009 0.00009 1.93887 A7 1.97800 -0.00000 0.00000 -0.00005 -0.00005 1.97795 A8 2.15118 0.00000 0.00000 0.00004 0.00004 2.15122 A9 2.15396 -0.00000 0.00000 0.00001 0.00001 2.15397 A10 1.86229 -0.00000 0.00000 -0.00002 -0.00002 1.86227 A11 1.89855 0.00001 0.00000 0.00003 0.00003 1.89859 A12 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A13 1.94292 -0.00000 0.00000 -0.00001 -0.00001 1.94291 A14 1.88796 -0.00000 0.00000 -0.00000 -0.00000 1.88795 A15 1.90307 -0.00000 0.00000 -0.00001 -0.00001 1.90306 A16 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A17 1.85346 -0.00001 0.00000 -0.00006 -0.00006 1.85340 D1 0.96326 -0.00000 0.00000 -0.00121 -0.00121 0.96204 D2 -2.18829 0.00000 0.00000 -0.00137 -0.00137 -2.18966 D3 -1.11083 -0.00001 0.00000 -0.00130 -0.00130 -1.11213 D4 2.02081 -0.00000 0.00000 -0.00146 -0.00146 2.01935 D5 3.02814 -0.00000 0.00000 -0.00134 -0.00134 3.02680 D6 -0.12341 0.00000 0.00000 -0.00150 -0.00150 -0.12490 D7 -3.10208 0.00000 0.00000 -0.00009 -0.00009 -3.10217 D8 -1.03397 0.00000 0.00000 -0.00008 -0.00008 -1.03405 D9 1.08375 0.00000 0.00000 -0.00009 -0.00009 1.08366 D10 1.12417 -0.00000 0.00000 -0.00023 -0.00023 1.12394 D11 -3.09091 -0.00000 0.00000 -0.00022 -0.00022 -3.09113 D12 -0.97319 -0.00000 0.00000 -0.00023 -0.00023 -0.97342 D13 -0.97686 -0.00000 0.00000 -0.00012 -0.00012 -0.97698 D14 1.09125 0.00000 0.00000 -0.00011 -0.00011 1.09114 D15 -3.07421 -0.00000 0.00000 -0.00013 -0.00013 -3.07434 D16 0.13181 0.00000 0.00000 0.00227 0.00227 0.13408 D17 2.17418 0.00000 0.00000 0.00233 0.00233 2.17652 D18 -2.01234 -0.00000 0.00000 0.00235 0.00235 -2.00999 D19 3.12756 0.00000 0.00000 -0.00026 -0.00026 3.12729 D20 -0.00407 -0.00000 0.00000 -0.00011 -0.00011 -0.00417 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002233 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-1.041020D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1004 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5358 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3464 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2146 -DE/DX = 0.0 ! ! R7 R(3,4) 0.9762 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0952 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.243 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0711 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.2056 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8644 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.2745 -DE/DX = 0.0 ! ! A6 A(7,1,11) 111.089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3279 -DE/DX = 0.0 ! ! A8 A(1,2,5) 123.2557 -DE/DX = 0.0 ! ! A9 A(3,2,5) 123.4136 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.7002 -DE/DX = 0.0 ! ! A11 A(1,7,8) 108.7811 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.3075 -DE/DX = 0.0 ! ! A13 A(1,7,10) 111.3207 -DE/DX = 0.0 ! ! A14 A(8,7,9) 108.1716 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.0371 -DE/DX = 0.0 ! ! A16 A(9,7,10) 109.1571 -DE/DX = 0.0 ! ! A17 A(1,11,12) 106.1921 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.121 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -125.4581 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -63.7204 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 115.7005 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 173.4228 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -7.1564 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -177.7412 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -59.2465 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 62.0891 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) 64.3968 -DE/DX = 0.0 ! ! D11 D(6,1,7,9) -177.1085 -DE/DX = 0.0 ! ! D12 D(6,1,7,10) -55.7728 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) -55.977 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) 62.5177 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) -176.1467 -DE/DX = 0.0 ! ! D16 D(2,1,11,12) 7.6821 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 124.7052 -DE/DX = 0.0 ! ! D18 D(7,1,11,12) -115.164 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 179.1806 -DE/DX = 0.0 ! ! D20 D(5,2,3,4) -0.2391 -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 0.921996D+00 0.234348D+01 0.781701D+01 x -0.129453D+00 -0.329036D+00 -0.109754D+01 y 0.733346D+00 0.186398D+01 0.621757D+01 z 0.543619D+00 0.138174D+01 0.460900D+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 0.402586D+02 0.596571D+01 0.663774D+01 aniso 0.143730D+02 0.212985D+01 0.236978D+01 xx 0.317808D+02 0.470942D+01 0.523994D+01 yx -0.198108D+01 -0.293566D+00 -0.326636D+00 yy 0.445083D+02 0.659544D+01 0.733842D+01 zx 0.332071D+01 0.492079D+00 0.547511D+00 zy -0.613802D-01 -0.909561D-02 -0.101202D-01 zz 0.444867D+02 0.659225D+01 0.733487D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.05710009 -0.15817555 -0.56705281 6 0.77076289 -2.48705121 0.96535748 8 1.11004384 -2.00021307 3.43947429 1 1.53229257 -3.60633740 4.24281698 8 0.99096944 -4.57914639 0.04698112 1 1.52625291 1.27466134 -0.23078775 6 -2.50475997 0.90697854 0.28479002 1 -2.98237480 2.52527186 -0.90846497 1 -3.98655463 -0.52022262 0.06014820 1 -2.44563149 1.51888677 2.25924898 8 0.01979917 -0.78962735 -3.15552031 1 0.24005658 -2.61713785 -3.24197764 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.921996D+00 0.234348D+01 0.781701D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.921996D+00 0.234348D+01 0.781701D+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 0.402586D+02 0.596571D+01 0.663774D+01 aniso 0.143730D+02 0.212985D+01 0.236978D+01 xx 0.327389D+02 0.485140D+01 0.539791D+01 yx -0.464579D+01 -0.688435D+00 -0.765988D+00 yy 0.439519D+02 0.651300D+01 0.724669D+01 zx 0.208519D+01 0.308994D+00 0.343802D+00 zy 0.717846D+00 0.106374D+00 0.118357D+00 zz 0.440850D+02 0.653272D+01 0.726863D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H6O3\JZHOU\24-Sep-2019\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C3H6O3\\0,1\C,0.066092322,-0.2869411378,-0.1061067033\C,0.2386263899,- 0.3573284226,1.4052721304\O,0.2502143398,0.8517386271,1.9975159582\H,0 .3514896743,0.6938994888,2.9555598228\O,0.3441666292,-1.4021704495,2.0 156587186\H,0.862177211,0.3656729997,-0.4951164481\C,-1.2964653274,0.3 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0.00000554\\\@ The archive entry for this job was punched. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 5 minutes 27.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 43.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:29:12 2019.